Merge lp:~albertog/siesta/4.1-wfs into lp:siesta/4.1
- 4.1-wfs
- Merge into rel-4.1
Status: | Merged |
---|---|
Approved by: | Nick Papior |
Approved revision: | 1117 |
Merged at revision: | 1090 |
Proposed branch: | lp:~albertog/siesta/4.1-wfs |
Merge into: | lp:siesta/4.1 |
Diff against target: |
40851 lines (+32943/-4438) 99 files modified
Docs/Contributors.txt (+1/-0) Docs/siesta.tex (+1/-0) Src/Makefile (+5/-5) Src/bands.F (+41/-59) Src/diag2g.F (+18/-5) Src/diag2k.F (+66/-24) Src/diag3g.F (+21/-6) Src/diag3k.F (+61/-21) Src/diagg.F (+8/-6) Src/diagk.F (+5/-1) Src/diagon.F (+3/-3) Src/ioeig.f (+11/-5) Src/m_spin.F90 (+2/-0) Src/print_spin.F90 (+64/-49) Src/siesta_analysis.F (+100/-70) Src/writewave.F (+116/-79) Tests/Pseudos/Bi.psf (+3061/-0) Tests/Pseudos/Se.psf (+2891/-0) Tests/Reference/bi2se3_3ql.out (+889/-0) Tests/bi2se3_3ql/bi2se3_3ql.fdf (+158/-0) Tests/bi2se3_3ql/bi2se3_3ql.pseudos (+1/-0) Tests/bi2se3_3ql/makefile (+6/-0) Util/COOP/Docs/UnitsAndMeaningOfCurves.txt (+55/-33) Util/COOP/Makefile (+19/-5) Util/COOP/README (+40/-0) Util/COOP/Tests/bi2se3_3ql/README (+24/-0) Util/COOP/Tests/bi2se3_3ql/spin_texture.dat.reference (+14150/-0) Util/COOP/Tests/ge_fatbands_so/README (+55/-0) Util/COOP/Tests/ge_fatbands_so/coo.gplot (+3/-0) Util/COOP/Tests/ge_fatbands_so/coo.mpr (+10/-0) Util/COOP/Tests/ge_fatbands_so/fatbands.mpr (+22/-0) Util/COOP/Tests/ge_fatbands_so/pdos.gplot (+3/-0) Util/COOP/Tests/ge_fatbands_so/pdos.mpr (+8/-0) Util/COOP/dm_creator.F90 (+77/-145) Util/COOP/fat.f90 (+46/-20) Util/COOP/io_hs.f90 (+2/-0) Util/COOP/main_vars.f90 (+4/-2) Util/COOP/mprop.f90 (+179/-107) Util/COOP/read_spin_texture.f90 (+103/-0) Util/COOP/spin_texture.f90 (+419/-0) Util/COOP/subs.f90 (+66/-5) Util/Denchar/Docs/README (+0/-3) Util/Denchar/Docs/denchar.tex (+16/-32) Util/Denchar/Src/Makefile (+11/-12) Util/Denchar/Src/README (+27/-1) Util/Denchar/Src/denchar.f (+90/-133) Util/Denchar/Src/itochar.f (+0/-54) Util/Denchar/Src/local_reinit.f (+6/-10) Util/Denchar/Src/readsts.f (+0/-174) Util/Denchar/Src/readwaves.f (+0/-163) Util/Denchar/Src/rhoofr.f (+134/-155) Util/Denchar/Src/stsofr.f (+0/-371) Util/Denchar/Src/wavofr.f (+452/-495) Util/Denchar/Src/wrout.f (+1/-30) Util/Eig2DOS/Eig2DOS.f90 (+37/-18) Util/Grid/README (+3/-1) Util/Grid/g2c_ng.f (+13/-4) Util/Grid/m_gridfunc.F90 (+248/-10) Util/Grid/makefile (+8/-1) Util/Grid/v_info.f90 (+36/-0) Util/README (+5/-5) Util/STM/README.md (+80/-0) Util/STM/ol-stm/Docs/stm.tex (+165/-157) Util/STM/ol-stm/Examples/2d.gplot (+17/-0) Util/STM/ol-stm/Examples/Benzene/C.psf (+1525/-0) Util/STM/ol-stm/Examples/Benzene/H.psf (+1527/-0) Util/STM/ol-stm/Examples/Benzene/benzene-stm.STRUCT_IN (+16/-0) Util/STM/ol-stm/Examples/Benzene/benzene-stm.fdf (+54/-0) Util/STM/ol-stm/Examples/ML-Cr/AGCR.fdf (+111/-0) Util/STM/ol-stm/Examples/ML-Cr/Cr.psf (+2821/-0) Util/STM/ol-stm/Examples/ML-Cr/README (+7/-0) Util/STM/ol-stm/Examples/ML-Cr/q.inp (+6/-0) Util/STM/ol-stm/Examples/README (+10/-9) Util/STM/ol-stm/Examples/siesta.fdf (+0/-81) Util/STM/ol-stm/Examples/stm.fdf (+0/-32) Util/STM/ol-stm/Src/Makefile (+29/-17) Util/STM/ol-stm/Src/README (+27/-0) Util/STM/ol-stm/Src/atompla.f (+0/-122) Util/STM/ol-stm/Src/extrapolate.f (+32/-85) Util/STM/ol-stm/Src/length.f (+0/-21) Util/STM/ol-stm/Src/m_wfsx.f (+0/-159) Util/STM/ol-stm/Src/mainstm.F (+116/-152) Util/STM/ol-stm/Src/matvect.f (+0/-27) Util/STM/ol-stm/Src/readstm.f (+20/-24) Util/STM/ol-stm/Src/redata.f (+3/-4) Util/STM/ol-stm/Src/stm.f (+388/-463) Util/STM/ol-stm/Src/sts.f (+582/-0) Util/STM/ol-stm/Src/vacpot.f (+55/-110) Util/STM/simple-stm/Makefile (+15/-14) Util/STM/simple-stm/README.NXNY (+24/-0) Util/STM/simple-stm/options.f90 (+201/-0) Util/STM/simple-stm/plstm.f90 (+547/-401) Util/STM/simple-stm/plsts.f (+126/-0) Util/WFS/README (+18/-0) Util/WFS/info_wfsx.f (+0/-81) Util/WFS/m_getopts.f90 (+202/-0) Util/WFS/makefile (+7/-2) Util/WFS/readwfx.f90 (+310/-154) version.info (+1/-1) |
To merge this branch: | bzr merge lp:~albertog/siesta/4.1-wfs |
Related bugs: |
Reviewer | Review Type | Date Requested | Status |
---|---|---|---|
Nick Papior | Approve | ||
Review via email: mp+369095@code.launchpad.net |
Commit message
Update of tools for NC/SOC wave-function-
* NC and SOC diagonalizations can now write wavefunctions (spinors) to a .WFSX
file. (Bands, COOP, selected k-points. See manual)
* Analysis:
— COOP/mprop, COOP/fat(bands): They can now process spinors. There is
currently no extra filtering by spin component.
— COOP/spin_
wavefunctions, after code from Roberto Robles.
— Denchar: The program is now aware of NC/SOC wavefunctions. It works
in streaming mode, and individual wfs can be selected.
See Util/Denchar/
ideas. STS functionality moved to the STM directory.
— STM: Major restructuring. See Util/STM/README.md
— The plstm program has many more features and is the main
post-processor for STM info. Type ‘plstm -h'
— The 'stm' program in STM/ol-stm (also known as ‘wfs2ldos’) can
work in both “normal” and “projection” mode. It now generates a
single ‘Siesta grid-style file’ that can be later processed by
‘plstm’. It can currently generate STS information on a complete
plane, and even on a set of planes.
It is expected that the tools will be refined and extended in the
near future, as more experience is gained.
Caveats:
The 'diagk_file' and diagkp routines cannot write wavefunctions in the WFSX format.
Description of the change
- 1116. By Nick Papior
-
Used tSpin constructs in bands/writewave
Using tSpin cleans up a bit some of the 'magic' variables used in
several places.Also, a clean up of print_spin has removed duplicate work for SO
calculations.(Thanks to Nick Papior)
- 1117. By Alberto Garcia
-
Sync to 4.1 rev 1089
Preview Diff
1 | === modified file 'Docs/Contributors.txt' | |||
2 | --- Docs/Contributors.txt 2018-10-22 14:12:27 +0000 | |||
3 | +++ Docs/Contributors.txt 2019-08-15 23:47:25 +0000 | |||
4 | @@ -60,6 +60,7 @@ | |||
5 | 60 | Magnus Paulsson | 60 | Magnus Paulsson |
6 | 61 | Oscar Paz | 61 | Oscar Paz |
7 | 62 | Andrei Postnikov | 62 | Andrei Postnikov |
8 | 63 | Roberto Robles | ||
9 | 63 | Tristana Sondon | 64 | Tristana Sondon |
10 | 64 | Andrew Walker | 65 | Andrew Walker |
11 | 65 | Andrew Walkingshaw | 66 | Andrew Walkingshaw |
12 | 66 | 67 | ||
13 | === modified file 'Docs/siesta.tex' | |||
14 | --- Docs/siesta.tex 2019-08-08 10:08:23 +0000 | |||
15 | +++ Docs/siesta.tex 2019-08-15 23:47:25 +0000 | |||
16 | @@ -277,6 +277,7 @@ | |||
17 | 277 | Magnus Paulsson, | 277 | Magnus Paulsson, |
18 | 278 | Oscar Paz, | 278 | Oscar Paz, |
19 | 279 | Andrei Postnikov, | 279 | Andrei Postnikov, |
20 | 280 | Roberto Robles, | ||
21 | 280 | Tristana Sondon, | 281 | Tristana Sondon, |
22 | 281 | Andrew Walker, | 282 | Andrew Walker, |
23 | 282 | Andrew Walkingshaw, | 283 | Andrew Walkingshaw, |
24 | 283 | 284 | ||
25 | === modified file 'Src/Makefile' | |||
26 | --- Src/Makefile 2019-08-08 07:27:12 +0000 | |||
27 | +++ Src/Makefile 2019-08-15 23:47:25 +0000 | |||
28 | @@ -685,11 +685,11 @@ | |||
29 | 685 | dhscf.o: vmat.o | 685 | dhscf.o: vmat.o |
30 | 686 | diag.o: alloc.o diag_option.o parallel.o precision.o sys.o | 686 | diag.o: alloc.o diag_option.o parallel.o precision.o sys.o |
31 | 687 | diag2g.o: fermid.o intrinsic_missing.o parallel.o parallelsubs.o precision.o | 687 | diag2g.o: fermid.o intrinsic_missing.o parallel.o parallelsubs.o precision.o |
34 | 688 | diag2g.o: sys.o | 688 | diag2g.o: sys.o writewave.o |
35 | 689 | diag2k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o | 689 | diag2k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o writewave.o |
36 | 690 | diag3g.o: fermid.o intrinsic_missing.o parallel.o parallelsubs.o precision.o | 690 | diag3g.o: fermid.o intrinsic_missing.o parallel.o parallelsubs.o precision.o |
39 | 691 | diag3g.o: sys.o | 691 | diag3g.o: sys.o writewave.o |
40 | 692 | diag3k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o | 692 | diag3k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o writewave.o |
41 | 693 | diag_option.o: parallel.o precision.o | 693 | diag_option.o: parallel.o precision.o |
42 | 694 | diagg.o: alloc.o fermid.o intrinsic_missing.o m_spin.o parallel.o | 694 | diagg.o: alloc.o fermid.o intrinsic_missing.o m_spin.o parallel.o |
43 | 695 | diagg.o: parallelsubs.o precision.o sys.o writewave.o | 695 | diagg.o: parallelsubs.o precision.o sys.o writewave.o |
44 | @@ -1352,7 +1352,7 @@ | |||
45 | 1352 | write_subs.o: m_steps.o m_stress.o m_ts_global_vars.o parallel.o precision.o | 1352 | write_subs.o: m_steps.o m_stress.o m_ts_global_vars.o parallel.o precision.o |
46 | 1353 | write_subs.o: siesta_cml.o siesta_geom.o siesta_options.o units.o zmatrix.o | 1353 | write_subs.o: siesta_cml.o siesta_geom.o siesta_options.o units.o zmatrix.o |
47 | 1354 | writewave.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 1354 | writewave.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
49 | 1355 | writewave.o: get_kpoints_scale.o kpoint_grid.o m_spin.o parallel.o | 1355 | writewave.o: get_kpoints_scale.o kpoint_grid.o m_spin.o m_spin.o parallel.o |
50 | 1356 | writewave.o: parallelsubs.o precision.o siesta_geom.o sys.o units.o | 1356 | writewave.o: parallelsubs.o precision.o siesta_geom.o sys.o units.o |
51 | 1357 | xml.o: precision.o | 1357 | xml.o: precision.o |
52 | 1358 | zm_broyden_optim.o: m_broyddj_nocomm.o parallel.o precision.o sys.o units.o | 1358 | zm_broyden_optim.o: m_broyddj_nocomm.o parallel.o precision.o sys.o units.o |
53 | 1359 | 1359 | ||
54 | === modified file 'Src/bands.F' | |||
55 | --- Src/bands.F 2018-10-17 13:04:40 +0000 | |||
56 | +++ Src/bands.F 2019-08-15 23:47:25 +0000 | |||
57 | @@ -296,7 +296,8 @@ | |||
58 | 296 | end subroutine initbands | 296 | end subroutine initbands |
59 | 297 | 297 | ||
60 | 298 | 298 | ||
62 | 299 | subroutine bands( no_s, nspin, maxspn, no_u, no_l, maxnh, maxk, | 299 | subroutine bands( no_s, spin, |
63 | 300 | . no_u, no_l,maxnh, maxk, | ||
64 | 300 | . numh, listhptr, listh, H, S, ef, xij, indxuo, | 301 | . numh, listhptr, listh, H, S, ef, xij, indxuo, |
65 | 301 | . writeb, nk, kpoint, ek, occtol, getPSI ) | 302 | . writeb, nk, kpoint, ek, occtol, getPSI ) |
66 | 302 | 303 | ||
67 | @@ -305,40 +306,39 @@ | |||
68 | 305 | C Written by J.Soler, August 1997 and August 1998. | 306 | C Written by J.Soler, August 1997 and August 1998. |
69 | 306 | C Initialisation moved into a separate routine, JDG Jan 2000. | 307 | C Initialisation moved into a separate routine, JDG Jan 2000. |
70 | 307 | C WFS options by A. Garcia, April 2012 | 308 | C WFS options by A. Garcia, April 2012 |
71 | 309 | C Cleaned for tSpin by N. Papior, August 2019 | ||
72 | 308 | 310 | ||
73 | 309 | C **************************** INPUT ********************************** | 311 | C **************************** INPUT ********************************** |
74 | 310 | C integer no_s : Number of basis orbitals in supercell | 312 | C integer no_s : Number of basis orbitals in supercell |
78 | 311 | C integer nspin : Number of spin components | 313 | C type(tSpin) spin : Containing all spin-information |
76 | 312 | C integer maxspn : Maximum number of spin components | ||
77 | 313 | C nspin /= maxspn for spin-orbit | ||
79 | 314 | C integer maxnh : Maximum number of orbitals interacting | 314 | C integer maxnh : Maximum number of orbitals interacting |
80 | 315 | C with any orbital | 315 | C with any orbital |
81 | 316 | C integer maxk : Last dimension of kpoint and ek | 316 | C integer maxk : Last dimension of kpoint and ek |
83 | 317 | C integer numh(no_l) : Number of nonzero elements of each row | 317 | C integer numh(no_l) : Number of nonzero elements of each row |
84 | 318 | C of hamiltonian matrix | 318 | C of hamiltonian matrix |
86 | 319 | C integer listhptr(no_l) : Pointer to start of each row of the | 319 | C integer listhptr(no_l) : Pointer to start of each row of the |
87 | 320 | C hamiltonian matrix | 320 | C hamiltonian matrix |
88 | 321 | C integer listh(maxlh) : Nonzero hamiltonian-matrix element | 321 | C integer listh(maxlh) : Nonzero hamiltonian-matrix element |
89 | 322 | C column indexes for each matrix row | 322 | C column indexes for each matrix row |
91 | 323 | C real*8 H(maxnh,nspin) : Hamiltonian in sparse form | 323 | C real*8 H(maxnh,spin%H) : Hamiltonian in sparse form |
92 | 324 | C real*8 S(maxnh) : Overlap in sparse form | 324 | C real*8 S(maxnh) : Overlap in sparse form |
93 | 325 | C real*8 ef : Fermi energy | 325 | C real*8 ef : Fermi energy |
94 | 326 | C real*8 xij(3,maxnh) : Vectors between orbital centers (sparse) | 326 | C real*8 xij(3,maxnh) : Vectors between orbital centers (sparse) |
95 | 327 | C (not used if only gamma point) | 327 | C (not used if only gamma point) |
96 | 328 | C integer no_u : First dimension of ek | 328 | C integer no_u : First dimension of ek |
99 | 329 | C integer no_l : Second dimension of H and S | 329 | C integer no_l : Second dimension of H and S |
100 | 330 | C integer indxuo(no_s) : Index of equivalent orbital in unit cell | 330 | C integer indxuo(no_s) : Index of equivalent orbital in unit cell |
101 | 331 | C Unit cell orbitals must be the first in | 331 | C Unit cell orbitals must be the first in |
102 | 332 | C orbital lists, i.e. indxuo.le.no_l, with | 332 | C orbital lists, i.e. indxuo.le.no_l, with |
103 | 333 | C no_l the number of orbitals in unit cell | 333 | C no_l the number of orbitals in unit cell |
104 | 334 | C real*8 ef : Fermi energy | 334 | C real*8 ef : Fermi energy |
105 | 335 | C logical writeb : This routine must write bands? | 335 | C logical writeb : This routine must write bands? |
107 | 336 | C integer no_u : Total number of orbitals in unit cell | 336 | C integer no_u : Total number of orbitals in unit cell |
108 | 337 | C integer nk : Number of band k points | 337 | C integer nk : Number of band k points |
109 | 338 | C real*8 kpoint(3,maxk) : k point vectors | 338 | C real*8 kpoint(3,maxk) : k point vectors |
110 | 339 | C real*8 occtol : Occupancy threshold for DM build | 339 | C real*8 occtol : Occupancy threshold for DM build |
111 | 340 | C *************************** OUTPUT ********************************** | 340 | C *************************** OUTPUT ********************************** |
113 | 341 | C real*8 ek(no_u,maxspn,maxk) : Eigenvalues | 341 | C real*8 ek(no_u,spin%spinor,maxk) : Eigenvalues |
114 | 342 | C *************************** UNITS *********************************** | 342 | C *************************** UNITS *********************************** |
115 | 343 | C Lengths in atomic units (Bohr). | 343 | C Lengths in atomic units (Bohr). |
116 | 344 | C k vectors in reciprocal atomic units. | 344 | C k vectors in reciprocal atomic units. |
117 | @@ -366,7 +366,7 @@ | |||
118 | 366 | use atmfuncs, only : symfio, cnfigfio, labelfis, nofis | 366 | use atmfuncs, only : symfio, cnfigfio, labelfis, nofis |
119 | 367 | use writewave, only : wfs_filename | 367 | use writewave, only : wfs_filename |
120 | 368 | 368 | ||
122 | 369 | use m_spin, only: NoMagn, SPpol, NonCol, SpOrb | 369 | use t_spin, only: tSpin |
123 | 370 | 370 | ||
124 | 371 | use m_diag_option, only: ParallelOverK, Serial | 371 | use m_diag_option, only: ParallelOverK, Serial |
125 | 372 | use m_diag, only: diag_init | 372 | use m_diag, only: diag_init |
126 | @@ -374,13 +374,13 @@ | |||
127 | 374 | 374 | ||
128 | 375 | implicit none | 375 | implicit none |
129 | 376 | 376 | ||
132 | 377 | integer :: nspin | 377 | type(tSpin), intent(in) :: spin |
133 | 378 | integer :: maxk, maxnh, maxspn, no_u, no_l, nk, no_s, | 378 | integer :: maxk, maxnh, no_u, no_l, nk, no_s, |
134 | 379 | . indxuo(no_s), listh(maxnh), numh(no_l), | 379 | . indxuo(no_s), listh(maxnh), numh(no_l), |
136 | 380 | . listhptr(*), nuo | 380 | . listhptr(*) |
137 | 381 | logical :: writeb | 381 | logical :: writeb |
140 | 382 | real(dp) :: ef, ek(no_u,maxspn,maxk), | 382 | real(dp) :: ef, ek(no_u,spin%spinor,maxk), |
141 | 383 | . H(maxnh,nspin), kpoint(3,maxk), | 383 | . H(maxnh,spin%H), kpoint(3,maxk), |
142 | 384 | . S(maxnh), xij(3,maxnh), occtol | 384 | . S(maxnh), xij(3,maxnh), occtol |
143 | 385 | logical, intent(in) :: getPSI | 385 | logical, intent(in) :: getPSI |
144 | 386 | 386 | ||
145 | @@ -394,7 +394,6 @@ | |||
146 | 394 | logical, parameter :: fixspin = .false. | 394 | logical, parameter :: fixspin = .false. |
147 | 395 | 395 | ||
148 | 396 | integer :: ik, il, io, ispin, iu, iu_wfs, iuo, naux, nhs, j | 396 | integer :: ik, il, io, ispin, iu, iu_wfs, iuo, naux, nhs, j |
149 | 397 | |||
150 | 398 | logical :: SaveParallelOverK | 397 | logical :: SaveParallelOverK |
151 | 399 | 398 | ||
152 | 400 | real(dp) | 399 | real(dp) |
153 | @@ -405,17 +404,10 @@ | |||
154 | 405 | real(dp), dimension(:), pointer :: aux => null() | 404 | real(dp), dimension(:), pointer :: aux => null() |
155 | 406 | 405 | ||
156 | 407 | parameter ( eV = 1.d0 / 13.60580d0 ) | 406 | parameter ( eV = 1.d0 / 13.60580d0 ) |
157 | 407 | |||
158 | 408 | save Dnew, Enew, e1, e2, qk, qtot, temp, wk | 408 | save Dnew, Enew, e1, e2, qk, qtot, temp, wk |
159 | 409 | |||
160 | 410 | data Dnew, Enew, e1, e2, qk, qtot, temp, wk /8*0.d0/ | 409 | data Dnew, Enew, e1, e2, qk, qtot, temp, wk /8*0.d0/ |
161 | 411 | 410 | ||
162 | 412 | C Get number of local orbitals | ||
163 | 413 | #ifdef MPI | ||
164 | 414 | call GetNodeOrbs(no_u,Node,Nodes,nuo) | ||
165 | 415 | #else | ||
166 | 416 | nuo = no_u | ||
167 | 417 | #endif | ||
168 | 418 | |||
169 | 419 | C Start time counter | 411 | C Start time counter |
170 | 420 | call timer( 'bands', 1 ) | 412 | call timer( 'bands', 1 ) |
171 | 421 | 413 | ||
172 | @@ -430,12 +422,13 @@ | |||
173 | 430 | endif | 422 | endif |
174 | 431 | 423 | ||
175 | 432 | C Allocate local arrays - only aux is relevant here | 424 | C Allocate local arrays - only aux is relevant here |
178 | 433 | if ( nspin >=4 ) then | 425 | |
179 | 434 | nhs = 2 * (2*no_u) * (2*no_l) | 426 | if ( spin%Grid == 4 ) then |
180 | 427 | nhs = 2 * (2*no_u) * (2*no_l) | ||
181 | 435 | else | 428 | else |
182 | 436 | nhs = 2 * no_u*no_l | 429 | nhs = 2 * no_u*no_l |
183 | 437 | endif | 430 | endif |
185 | 438 | naux = 2*no_u*5 | 431 | naux = 2*no_u*5 |
186 | 439 | call allocDenseMatrix(nhs, nhs, nhs) | 432 | call allocDenseMatrix(nhs, nhs, nhs) |
187 | 440 | call re_alloc( aux, 1, naux, 'aux', 'bands' ) | 433 | call re_alloc( aux, 1, naux, 'aux', 'bands' ) |
188 | 441 | 434 | ||
189 | @@ -448,7 +441,7 @@ | |||
190 | 448 | rewind (iu_wfs) | 441 | rewind (iu_wfs) |
191 | 449 | 442 | ||
192 | 450 | write(iu_wfs) nk, .false. ! nk, Gamma, same file-format in WFS as for Gamma-point | 443 | write(iu_wfs) nk, .false. ! nk, Gamma, same file-format in WFS as for Gamma-point |
194 | 451 | write(iu_wfs) nspin | 444 | write(iu_wfs) spin%Grid |
195 | 452 | write(iu_wfs) no_u | 445 | write(iu_wfs) no_u |
196 | 453 | write(iu_wfs) (iaorb(j),labelfis(isa(iaorb(j))), | 446 | write(iu_wfs) (iaorb(j),labelfis(isa(iaorb(j))), |
197 | 454 | . iphorb(j), cnfigfio(isa(iaorb(j)),iphorb(j)), | 447 | . iphorb(j), cnfigfio(isa(iaorb(j)),iphorb(j)), |
198 | @@ -458,7 +451,7 @@ | |||
199 | 458 | endif | 451 | endif |
200 | 459 | 452 | ||
201 | 460 | C Find the band energies | 453 | C Find the band energies |
203 | 461 | if (NoMagn .or. SPpol) then | 454 | if ( spin%Grid < 4 ) then |
204 | 462 | C fixspin and qs are not used in diagk, since getD=.false. ... | 455 | C fixspin and qs are not used in diagk, since getD=.false. ... |
205 | 463 | qs(1) = 0.0_dp | 456 | qs(1) = 0.0_dp |
206 | 464 | qs(2) = 0.0_dp | 457 | qs(2) = 0.0_dp |
207 | @@ -475,7 +468,7 @@ | |||
208 | 475 | call diag_init() | 468 | call diag_init() |
209 | 476 | end if | 469 | end if |
210 | 477 | 470 | ||
212 | 478 | call diagk( nspin, no_l, no_s, maxspn, | 471 | call diagk( spin%H, no_l, no_s, spin%spinor, |
213 | 479 | . maxnh, maxnh, | 472 | . maxnh, maxnh, |
214 | 480 | . no_u, numh, listhptr, listh, numh, listhptr, | 473 | . no_u, numh, listhptr, listh, numh, listhptr, |
215 | 481 | . listh, H, S, getD, getPSI, fixspin, qtot, qs, temp, | 474 | . listh, H, S, getD, getPSI, fixspin, qtot, qs, temp, |
216 | @@ -487,29 +480,17 @@ | |||
217 | 487 | ParallelOverK = SaveParallelOverK | 480 | ParallelOverK = SaveParallelOverK |
218 | 488 | if ( ParallelOverK ) Serial = .true. | 481 | if ( ParallelOverK ) Serial = .true. |
219 | 489 | 482 | ||
227 | 490 | elseif ( NonCol ) then | 483 | elseif ( spin%NCol ) then |
221 | 491 | if (getPSI) then | ||
222 | 492 | if (node==0) then | ||
223 | 493 | write(6,*) "No WFS for non-colinear spin, yet..." | ||
224 | 494 | endif | ||
225 | 495 | RETURN | ||
226 | 496 | endif | ||
228 | 497 | call diag2k(no_l, no_s, maxnh, maxnh, no_u, | 484 | call diag2k(no_l, no_s, maxnh, maxnh, no_u, |
229 | 498 | . numh, listhptr, listh, numh, listhptr, | 485 | . numh, listhptr, listh, numh, listhptr, |
231 | 499 | . listh, H, S, getD, qtot, temp, e1, e2, | 486 | . listh, H, S, getD, getPSI, qtot, temp, e1, e2, |
232 | 500 | . xij, indxuo, nk, kpoint, wk, | 487 | . xij, indxuo, nk, kpoint, wk, |
233 | 501 | . ek, qk, Dnew, Enew, ef, Entropy, | 488 | . ek, qk, Dnew, Enew, ef, Entropy, |
234 | 502 | . Haux, Saux, psi, Haux, Saux, aux, | 489 | . Haux, Saux, psi, Haux, Saux, aux, |
235 | 503 | . no_u, occtol, 1, no_u ) | 490 | . no_u, occtol, 1, no_u ) |
236 | 504 | 491 | ||
245 | 505 | elseif ( SpOrb ) then | 492 | elseif ( spin%SO ) then |
246 | 506 | if (getPSI) then | 493 | call diag3k(no_l, no_s, maxnh, maxnh, no_u, numh, |
239 | 507 | if (node==0) then | ||
240 | 508 | write(6,*) "No WFS for spin-orbit, yet..." | ||
241 | 509 | endif | ||
242 | 510 | return | ||
243 | 511 | end if | ||
244 | 512 | call diag3k(nuo, no_s, maxnh, maxnh, no_u, numh, | ||
247 | 513 | . listhptr, listh, numh, listhptr, listh, | 494 | . listhptr, listh, numh, listhptr, listh, |
248 | 514 | . H, S, getD, getPSI, qtot, temp, e1, e2, xij, | 495 | . H, S, getD, getPSI, qtot, temp, e1, e2, xij, |
249 | 515 | . indxuo, nk, kpoint, wk, ek, qk, Dnew, | 496 | . indxuo, nk, kpoint, wk, ek, qk, Dnew, |
250 | @@ -517,7 +498,7 @@ | |||
251 | 517 | . Haux, Saux, psi, Haux, Saux, aux, | 498 | . Haux, Saux, psi, Haux, Saux, aux, |
252 | 518 | . no_u, occtol, 1, no_u ) | 499 | . no_u, occtol, 1, no_u ) |
253 | 519 | else | 500 | else |
255 | 520 | call die( 'bands: ERROR: incorrect value of nspin') | 501 | call die( 'bands: ERROR: incorrect value of spin%H') |
256 | 521 | endif | 502 | endif |
257 | 522 | 503 | ||
258 | 523 | C Write bands | 504 | C Write bands |
259 | @@ -540,7 +521,7 @@ | |||
260 | 540 | . path = path + sqrt( (kpoint(1,ik)-kpoint(1,ik-1))**2 + | 521 | . path = path + sqrt( (kpoint(1,ik)-kpoint(1,ik-1))**2 + |
261 | 541 | . (kpoint(2,ik)-kpoint(2,ik-1))**2 + | 522 | . (kpoint(2,ik)-kpoint(2,ik-1))**2 + |
262 | 542 | . (kpoint(3,ik)-kpoint(3,ik-1))**2 ) | 523 | . (kpoint(3,ik)-kpoint(3,ik-1))**2 ) |
264 | 543 | do ispin = 1,maxspn | 524 | do ispin = 1, spin%spinor |
265 | 544 | do io = 1, no_u | 525 | do io = 1, no_u |
266 | 545 | emax = max( emax, ek(io,ispin,ik) ) | 526 | emax = max( emax, ek(io,ispin,ik) ) |
267 | 546 | emin = min( emin, ek(io,ispin,ik) ) | 527 | emin = min( emin, ek(io,ispin,ik) ) |
268 | @@ -552,13 +533,14 @@ | |||
269 | 552 | write(iu,*) emin/eV, emax/eV | 533 | write(iu,*) emin/eV, emax/eV |
270 | 553 | 534 | ||
271 | 554 | C Write eigenvalues | 535 | C Write eigenvalues |
279 | 555 | if ( nspin <= 2 ) then | 536 | if ( spin%Grid == 4 ) then |
280 | 556 | write(iu,*) no_u, maxspn, nk | 537 | write(iu,*) 2*no_u, 1, nk ! A single spin channel, double number of bands |
281 | 557 | else if ( nspin <= 8 ) then | 538 | else |
282 | 558 | write(iu,*) 2*no_u, 1, nk | 539 | write(iu,*) no_u, spin%spinor, nk |
283 | 559 | else | 540 | endif |
284 | 560 | call die( 'bands: ERROR: incorrect value of nspin' ) | 541 | |
285 | 561 | end if | 542 | ! For non-collinear calculations, the ek array will contain the first no_u |
286 | 543 | ! bands in ek(:,1,ik), and the next no_u bands in ek(:,2,ik) | ||
287 | 562 | path = 0.d0 | 544 | path = 0.d0 |
288 | 563 | do ik = 1,nk | 545 | do ik = 1,nk |
289 | 564 | if (nlines .ge. 0) then | 546 | if (nlines .ge. 0) then |
290 | @@ -568,11 +550,11 @@ | |||
291 | 568 | . (kpoint(3,ik)-kpoint(3,ik-1))**2 ) | 550 | . (kpoint(3,ik)-kpoint(3,ik-1))**2 ) |
292 | 569 | write(iu,'(f10.6,10f12.4,/,(10x,10f12.4))') | 551 | write(iu,'(f10.6,10f12.4,/,(10x,10f12.4))') |
293 | 570 | . path, ((ek(io,ispin,ik)/eV,io=1,no_u), | 552 | . path, ((ek(io,ispin,ik)/eV,io=1,no_u), |
295 | 571 | . ispin=1,maxspn) | 553 | . ispin=1,spin%spinor) |
296 | 572 | else | 554 | else |
297 | 573 | write(iu,'(3f9.5,8f12.4,/,(27x,8f12.4))') | 555 | write(iu,'(3f9.5,8f12.4,/,(27x,8f12.4))') |
298 | 574 | . kpoint(1,ik), kpoint(2,ik), kpoint(3,ik), | 556 | . kpoint(1,ik), kpoint(2,ik), kpoint(3,ik), |
300 | 575 | . ((ek(io,ispin,ik)/eV,io=1,no_u),ispin=1,maxspn) | 557 | . ((ek(io,ispin,ik)/eV,io=1,no_u),ispin=1,spin%spinor) |
301 | 576 | endif | 558 | endif |
302 | 577 | enddo | 559 | enddo |
303 | 578 | 560 | ||
304 | 579 | 561 | ||
305 | === modified file 'Src/diag2g.F' | |||
306 | --- Src/diag2g.F 2018-06-25 11:33:42 +0000 | |||
307 | +++ Src/diag2g.F 2019-08-15 23:47:25 +0000 | |||
308 | @@ -7,7 +7,7 @@ | |||
309 | 7 | ! | 7 | ! |
310 | 8 | subroutine diag2g( nuo, no, maxnh, maxnd, maxo, | 8 | subroutine diag2g( nuo, no, maxnh, maxnd, maxo, |
311 | 9 | . numh, listhptr, listh, numd, listdptr, | 9 | . numh, listhptr, listh, numd, listdptr, |
313 | 10 | . listd, H, S, getD, qtot, temp, e1, e2, | 10 | . listd, H, S, getD, getPSI, qtot, temp, e1, e2, |
314 | 11 | . eo, qo, Dnew, Enew, ef, Entropy, | 11 | . eo, qo, Dnew, Enew, ef, Entropy, |
315 | 12 | . Haux, Saux, psi, caux, | 12 | . Haux, Saux, psi, caux, |
316 | 13 | . nuotot, occtol, iscf, neigwanted) | 13 | . nuotot, occtol, iscf, neigwanted) |
317 | @@ -19,6 +19,8 @@ | |||
318 | 19 | use sys | 19 | use sys |
319 | 20 | use parallel, only : Node, Nodes, BlockSize | 20 | use parallel, only : Node, Nodes, BlockSize |
320 | 21 | use parallelsubs, only : LocalToGlobalOrb,GlobalToLocalOrb | 21 | use parallelsubs, only : LocalToGlobalOrb,GlobalToLocalOrb |
321 | 22 | use writewave, only : writew | ||
322 | 23 | use iso_c_binding, only : c_loc, c_f_pointer | ||
323 | 22 | use m_fermid, only : fermid, stepf | 24 | use m_fermid, only : fermid, stepf |
324 | 23 | use intrinsic_missing, only: MODP | 25 | use intrinsic_missing, only: MODP |
325 | 24 | 26 | ||
326 | @@ -100,16 +102,19 @@ | |||
327 | 100 | real(dp) Entropy, eo(maxo*2), H(maxnh,4), qo(maxo*2) | 102 | real(dp) Entropy, eo(maxo*2), H(maxnh,4), qo(maxo*2) |
328 | 101 | real(dp) qtot, S(maxnh), temp, occtol | 103 | real(dp) qtot, S(maxnh), temp, occtol |
329 | 102 | 104 | ||
331 | 103 | complex(dp), dimension(2,nuotot,2*nuo) :: psi | 105 | complex(dp), dimension(2,nuotot,2*nuo), target :: psi |
332 | 104 | complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux | 106 | complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux |
335 | 105 | complex(dp), dimension(2,nuotot) :: caux | 107 | complex(dp), dimension(2,nuotot), target :: caux |
336 | 106 | logical getD | 108 | logical getD, getPSI |
337 | 107 | 109 | ||
338 | 108 | ! Internal variables ............................................. | 110 | ! Internal variables ............................................. |
339 | 109 | 111 | ||
340 | 112 | real(dp), pointer :: psi_real_1d(:) | ||
341 | 113 | real(dp), pointer :: aux(:) | ||
342 | 114 | |||
343 | 110 | integer BNode, BTest, ie, ierror, iie, iio | 115 | integer BNode, BTest, ie, ierror, iie, iio |
344 | 111 | integer ind, io, j, jo, nd, iuo, juo | 116 | integer ind, io, j, jo, nd, iuo, juo |
346 | 112 | real(dp) ee, pipj, qe, t | 117 | real(dp) ee, pipj, qe, t, k(3) |
347 | 113 | complex(dp) :: cicj, D11, D22, D12, D21 | 118 | complex(dp) :: cicj, D11, D22, D12, D21 |
348 | 114 | #ifdef MPI | 119 | #ifdef MPI |
349 | 115 | integer MPIerror | 120 | integer MPIerror |
350 | @@ -201,6 +206,14 @@ | |||
351 | 201 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, | 206 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, |
352 | 202 | . 2*neigwanted,iscf,ierror, 2*BlockSize) | 207 | . 2*neigwanted,iscf,ierror, 2*BlockSize) |
353 | 203 | endif | 208 | endif |
354 | 209 | |||
355 | 210 | if (getPSI) then | ||
356 | 211 | k(1:3) = 0.0d0 | ||
357 | 212 | call c_f_pointer( c_loc(psi), psi_real_1d, [size(psi)*2] ) | ||
358 | 213 | call writew(nuotot,nuo,1,k,1, | ||
359 | 214 | & eo,psi_real_1d,gamma=.true., | ||
360 | 215 | $ non_coll=.true., blocksize=2*BlockSize) | ||
361 | 216 | endif | ||
362 | 204 | 217 | ||
363 | 205 | ! Check if we are done | 218 | ! Check if we are done |
364 | 206 | if (.not.getD) goto 1001 | 219 | if (.not.getD) goto 1001 |
365 | 207 | 220 | ||
366 | === modified file 'Src/diag2k.F' | |||
367 | --- Src/diag2k.F 2018-04-14 23:14:53 +0000 | |||
368 | +++ Src/diag2k.F 2019-08-15 23:47:25 +0000 | |||
369 | @@ -7,7 +7,7 @@ | |||
370 | 7 | ! | 7 | ! |
371 | 8 | subroutine diag2k( nuo, no, maxnh, maxnd, maxo, | 8 | subroutine diag2k( nuo, no, maxnh, maxnd, maxo, |
372 | 9 | . numh, listhptr, listh, numd, listdptr, | 9 | . numh, listhptr, listh, numd, listdptr, |
374 | 10 | . listd, H, S, getD, qtot, temp, e1, e2, | 10 | . listd, H, S, getD, getPsi, qtot, temp, e1, e2, |
375 | 11 | . xij, indxuo, nk, kpoint, wk, | 11 | . xij, indxuo, nk, kpoint, wk, |
376 | 12 | . eo, qo, Dnew, Enew, ef, Entropy, | 12 | . eo, qo, Dnew, Enew, ef, Entropy, |
377 | 13 | . Haux, Saux, psi, Dk, Ek, caux, | 13 | . Haux, Saux, psi, Dk, Ek, caux, |
378 | @@ -20,7 +20,9 @@ | |||
379 | 20 | use sys | 20 | use sys |
380 | 21 | use parallel, only : Node, Nodes, BlockSize | 21 | use parallel, only : Node, Nodes, BlockSize |
381 | 22 | use parallelsubs, only : LocalToGlobalOrb | 22 | use parallelsubs, only : LocalToGlobalOrb |
382 | 23 | use writewave, only : writew | ||
383 | 23 | use m_fermid, only : fermid, stepf | 24 | use m_fermid, only : fermid, stepf |
384 | 25 | use iso_c_binding, only : c_loc, c_f_pointer | ||
385 | 24 | #ifdef MPI | 26 | #ifdef MPI |
386 | 25 | use mpi_siesta | 27 | use mpi_siesta |
387 | 26 | #endif | 28 | #endif |
388 | @@ -79,8 +81,8 @@ | |||
389 | 79 | C integer iscf : SCF cycle number | 81 | C integer iscf : SCF cycle number |
390 | 80 | C integer neigwanted : Number of eigenvalues wanted | 82 | C integer neigwanted : Number of eigenvalues wanted |
391 | 81 | C *************************** OUTPUT ********************************** | 83 | C *************************** OUTPUT ********************************** |
394 | 82 | C real*8 eo(maxo*4,nk) : Eigenvalues | 84 | C real*8 eo(maxo*2,nk) : Eigenvalues |
395 | 83 | C real*8 qo(maxo*4,nk) : Occupations of eigenstates | 85 | C real*8 qo(maxo*2,nk) : Occupations of eigenstates |
396 | 84 | C real*8 Dnew(maxnd,4) : Output Density Matrix | 86 | C real*8 Dnew(maxnd,4) : Output Density Matrix |
397 | 85 | C real*8 Enew(maxnd,4) : Output Energy-Density Matrix | 87 | C real*8 Enew(maxnd,4) : Output Energy-Density Matrix |
398 | 86 | C real*8 ef : Fermi energy | 88 | C real*8 ef : Fermi energy |
399 | @@ -116,11 +118,15 @@ | |||
400 | 116 | integer :: neigwanted | 118 | integer :: neigwanted |
401 | 117 | 119 | ||
402 | 118 | complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux, Dk, Ek | 120 | complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux, Dk, Ek |
406 | 119 | complex(dp), dimension(2,nuotot,2*nuo) :: psi | 121 | complex(dp), dimension(2,nuotot,2*nuo), target :: psi |
407 | 120 | complex(dp), dimension(2,nuotot) :: caux | 122 | complex(dp), dimension(2,nuotot), target :: caux |
408 | 121 | logical getD | 123 | logical, intent(in) :: getD, getPsi |
409 | 122 | 124 | ||
410 | 123 | ! Internal variables ............................................. | 125 | ! Internal variables ............................................. |
411 | 126 | |||
412 | 127 | ! For interface compliance using c_f_pointer | ||
413 | 128 | real(dp), pointer :: aux(:) | ||
414 | 129 | real(dp), pointer :: psi_real(:) | ||
415 | 124 | 130 | ||
416 | 125 | integer BNode, BTest, ie, ierror, iie, ik, ind, io, iio | 131 | integer BNode, BTest, ie, ierror, iie, ik, ind, io, iio |
417 | 126 | integer iuo, j, jo, juo, neigneeded | 132 | integer iuo, j, jo, juo, neigneeded |
418 | @@ -170,6 +176,9 @@ | |||
419 | 170 | ! | 176 | ! |
420 | 171 | ! 1. Hermiticity imposes H_{i,j}^{is,js}=H_{j,i}^{js,is}^* | 177 | ! 1. Hermiticity imposes H_{i,j}^{is,js}=H_{j,i}^{js,is}^* |
421 | 172 | 178 | ||
422 | 179 | ! Jump point for bands and wfs output only | ||
423 | 180 | if (getPSI .and. (.not. GetD)) goto 10 | ||
424 | 181 | |||
425 | 173 | ! Find eigenvalues at every k point | 182 | ! Find eigenvalues at every k point |
426 | 174 | do ik = 1,nk | 183 | do ik = 1,nk |
427 | 175 | 184 | ||
428 | @@ -214,10 +223,10 @@ | |||
429 | 214 | endif | 223 | endif |
430 | 215 | enddo | 224 | enddo |
431 | 216 | 225 | ||
436 | 217 | !----------------------------------------------------------------------- | 226 | ! Check if we are done (i.e.: pure bands only) |
437 | 218 | ! Check if we are done | 227 | if (.not.getD .and. .not. getPSI) then |
438 | 219 | !----------------------------------------------------------------------- | 228 | RETURN |
439 | 220 | if (.not.getD) goto 1001 | 229 | end if |
440 | 221 | !----------------------------------------------------------------------- | 230 | !----------------------------------------------------------------------- |
441 | 222 | 231 | ||
442 | 223 | ! Find new Fermi energy and occupation weights | 232 | ! Find new Fermi energy and occupation weights |
443 | @@ -240,16 +249,23 @@ | |||
444 | 240 | Dnew(:,:) = 0.0_dp | 249 | Dnew(:,:) = 0.0_dp |
445 | 241 | Enew(:,:) = 0.0_dp | 250 | Enew(:,:) = 0.0_dp |
446 | 242 | 251 | ||
448 | 243 | ! Find maximum eigenvector that is required for this k point | 252 | 10 continue ! ---- Start here for (getPsi and (not getDM)) |
449 | 253 | |||
450 | 244 | do ik = 1,nk | 254 | do ik = 1,nk |
459 | 245 | neigneeded = 0 | 255 | ! Find maximum eigenvector index that is required for this k point |
460 | 246 | ie = 2*nuotot | 256 | if (getPSI) then |
461 | 247 | do while (ie.gt.0.and.neigneeded.eq.0) | 257 | ! We do not have info about occupation |
462 | 248 | qe = qo(ie,ik) | 258 | neigneeded = neigwanted |
463 | 249 | if (abs(qe).gt.occtol) neigneeded = ie | 259 | else |
464 | 250 | ie = ie - 1 | 260 | neigneeded = 0 |
465 | 251 | enddo | 261 | ie = 2*nuotot ! for mixed spins |
466 | 252 | 262 | do while (ie.gt.0.and.neigneeded.eq.0) | |
467 | 263 | qe = qo(ie,ik) | ||
468 | 264 | if (abs(qe).gt.occtol) neigneeded = ie | ||
469 | 265 | ie = ie - 1 | ||
470 | 266 | enddo | ||
471 | 267 | endif | ||
472 | 268 | |||
473 | 253 | ! Find eigenvectors | 269 | ! Find eigenvectors |
474 | 254 | Saux = dcmplx(0.0_dp,0.0_dp) | 270 | Saux = dcmplx(0.0_dp,0.0_dp) |
475 | 255 | Haux = dcmplx(0.0_dp,0.0_dp) | 271 | Haux = dcmplx(0.0_dp,0.0_dp) |
476 | @@ -310,8 +326,25 @@ | |||
477 | 310 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,caux,psi, | 326 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,caux,psi, |
478 | 311 | . neigneeded,iscf,ierror,2*BlockSize) | 327 | . neigneeded,iscf,ierror,2*BlockSize) |
479 | 312 | endif | 328 | endif |
482 | 313 | 329 | ||
483 | 314 | !----------------------------------------------------------------------- | 330 | |
484 | 331 | if (getPSI) then | ||
485 | 332 | if (.not. getD) then | ||
486 | 333 | ! Fill in the missing eigenvalue information | ||
487 | 334 | ! This is useful if we are requesting WFS in a "bands" setting | ||
488 | 335 | call c_f_pointer(c_loc(caux),aux,[2*nuotot]) | ||
489 | 336 | call kludge_copy(2*nuotot,eo(1,ik),aux) | ||
490 | 337 | endif | ||
491 | 338 | call c_f_pointer(c_loc(psi),psi_real,[2*size(psi)]) | ||
492 | 339 | call writew(nuotot,nuo,ik,kpoint(1,ik),1, ! last '1' is 'spin-block number' | ||
493 | 340 | . eo(1,ik), ! energies | ||
494 | 341 | . psi_real,gamma=.false.,non_coll=.true., | ||
495 | 342 | $ blocksize=2*BlockSize) | ||
496 | 343 | endif | ||
497 | 344 | |||
498 | 345 | if (.not. getD) CYCLE ! process new k-point | ||
499 | 346 | |||
500 | 347 | !----------------------------------------------------------------------- | ||
501 | 315 | ! Store the products of eigenvectors in matrices Dk and Ek | 348 | ! Store the products of eigenvectors in matrices Dk and Ek |
502 | 316 | ! WARNING: Dk and Ek may be EQUIVALENCE'd to Haux and Saux | 349 | ! WARNING: Dk and Ek may be EQUIVALENCE'd to Haux and Saux |
503 | 317 | !----------------------------------------------------------------------- | 350 | !----------------------------------------------------------------------- |
504 | @@ -445,13 +478,22 @@ | |||
505 | 445 | 478 | ||
506 | 446 | enddo | 479 | enddo |
507 | 447 | enddo | 480 | enddo |
509 | 448 | enddo | 481 | enddo ! over k-points |
510 | 449 | 482 | ||
511 | 450 | 1001 continue | ||
512 | 451 | |||
513 | 452 | #ifdef DEBUG | 483 | #ifdef DEBUG |
514 | 453 | call write_debug( ' POS diag2k' ) | 484 | call write_debug( ' POS diag2k' ) |
515 | 454 | #endif | 485 | #endif |
516 | 486 | |||
517 | 487 | CONTAINS | ||
518 | 488 | ! Work around shape of aux array | ||
519 | 489 | subroutine kludge_copy(n,a,b) | ||
520 | 490 | integer, intent(in) :: n | ||
521 | 491 | real(dp), intent(out) :: a(n) | ||
522 | 492 | real(dp), intent(in) :: b(n) | ||
523 | 493 | !$OMP parallel workshare default(shared) | ||
524 | 494 | a(1:n) = b(1:n) | ||
525 | 495 | !$OMP end parallel workshare | ||
526 | 496 | end subroutine kludge_copy | ||
527 | 455 | 497 | ||
528 | 456 | end subroutine diag2k | 498 | end subroutine diag2k |
529 | 457 | 499 | ||
530 | 458 | 500 | ||
531 | === modified file 'Src/diag3g.F' | |||
532 | --- Src/diag3g.F 2018-06-25 11:33:42 +0000 | |||
533 | +++ Src/diag3g.F 2019-08-15 23:47:25 +0000 | |||
534 | @@ -5,7 +5,7 @@ | |||
535 | 5 | ! or http://www.gnu.org/copyleft/gpl.txt. | 5 | ! or http://www.gnu.org/copyleft/gpl.txt. |
536 | 6 | ! See Docs/Contributors.txt for a list of contributors. | 6 | ! See Docs/Contributors.txt for a list of contributors. |
537 | 7 | ! | 7 | ! |
539 | 8 | subroutine diag3g( nuo, no, maxuo, maxnh, maxnd, maxo, | 8 | subroutine diag3g( nuo, no, maxnh, maxnd, maxo, |
540 | 9 | . numh, listhptr, listh, numd, listdptr, | 9 | . numh, listhptr, listh, numd, listdptr, |
541 | 10 | . listd, H, S, getD, getPSI, qtot, temp, e1, e2, | 10 | . listd, H, S, getD, getPSI, qtot, temp, e1, e2, |
542 | 11 | . eo, qo, Dnew, Enew, ef, Entropy, | 11 | . eo, qo, Dnew, Enew, ef, Entropy, |
543 | @@ -16,8 +16,10 @@ | |||
544 | 16 | use sys | 16 | use sys |
545 | 17 | use parallel, only : Node, Nodes, BlockSize | 17 | use parallel, only : Node, Nodes, BlockSize |
546 | 18 | use parallelsubs, only : LocalToGlobalOrb,GlobalToLocalOrb | 18 | use parallelsubs, only : LocalToGlobalOrb,GlobalToLocalOrb |
547 | 19 | use writewave, only : writew | ||
548 | 19 | use m_fermid, only : fermid, stepf | 20 | use m_fermid, only : fermid, stepf |
549 | 20 | use intrinsic_missing, only: MODP | 21 | use intrinsic_missing, only: MODP |
550 | 22 | use iso_c_binding, only : c_loc, c_f_pointer | ||
551 | 21 | #ifdef MPI | 23 | #ifdef MPI |
552 | 22 | use mpi_siesta | 24 | use mpi_siesta |
553 | 23 | #endif | 25 | #endif |
554 | @@ -33,7 +35,6 @@ | |||
555 | 33 | C **************************** INPUT ********************************** | 35 | C **************************** INPUT ********************************** |
556 | 34 | C integer nuo : Number of basis orbitals on local node | 36 | C integer nuo : Number of basis orbitals on local node |
557 | 35 | C integer no : Number of basis orbitals | 37 | C integer no : Number of basis orbitals |
558 | 36 | C integer maxuo : Maximum number of basis orbitals | ||
559 | 37 | C integer maxnh : Maximum number of orbitals interacting | 38 | C integer maxnh : Maximum number of orbitals interacting |
560 | 38 | C integer maxnd : First dimension of Dnew and Enew | 39 | C integer maxnd : First dimension of Dnew and Enew |
561 | 39 | C integer maxo : First dimension of eo and qo | 40 | C integer maxo : First dimension of eo and qo |
562 | @@ -86,7 +87,7 @@ | |||
563 | 86 | ! Indices is and js are for spin components | 87 | ! Indices is and js are for spin components |
564 | 87 | ! Indices iuo and juo are for orbital components: | 88 | ! Indices iuo and juo are for orbital components: |
565 | 88 | ! ********************************************************************* | 89 | ! ********************************************************************* |
567 | 89 | integer maxo, maxuo, maxnd, maxnh | 90 | integer maxo, maxnd, maxnh |
568 | 90 | integer no, nuo, nuotot, iscf, neigwanted | 91 | integer no, nuo, nuotot, iscf, neigwanted |
569 | 91 | 92 | ||
570 | 92 | integer listh(maxnh), numh(nuo), listhptr(nuo) | 93 | integer listh(maxnh), numh(nuo), listhptr(nuo) |
571 | @@ -96,7 +97,8 @@ | |||
572 | 96 | real(dp) Entropy, eo(maxo*2), H(maxnh,8), qo(maxo*2) | 97 | real(dp) Entropy, eo(maxo*2), H(maxnh,8), qo(maxo*2) |
573 | 97 | real(dp) qtot, S(maxnh), temp, occtol | 98 | real(dp) qtot, S(maxnh), temp, occtol |
574 | 98 | 99 | ||
576 | 99 | complex(dp), dimension(2,nuotot,2*nuo) :: psi | 100 | complex(dp), dimension(2,nuotot,2*nuo), target :: psi |
577 | 101 | real(dp), pointer :: psi_real_1d(:) | ||
578 | 100 | complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux | 102 | complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux |
579 | 101 | complex(dp), dimension(2,nuotot) :: caux | 103 | complex(dp), dimension(2,nuotot) :: caux |
580 | 102 | logical getD, getPSI | 104 | logical getD, getPSI |
581 | @@ -105,7 +107,7 @@ | |||
582 | 105 | 107 | ||
583 | 106 | integer BNode, BTest, ie, ierror, iie, iio | 108 | integer BNode, BTest, ie, ierror, iie, iio |
584 | 107 | integer ind, io, j, jo, nd, iuo, juo | 109 | integer ind, io, j, jo, nd, iuo, juo |
586 | 108 | real(dp) ee, qe, t | 110 | real(dp) ee, qe, t, k(3) |
587 | 109 | complex(dp) D11, D22, D12, D21 | 111 | complex(dp) D11, D22, D12, D21 |
588 | 110 | #ifdef MPI | 112 | #ifdef MPI |
589 | 111 | integer MPIerror | 113 | integer MPIerror |
590 | @@ -193,7 +195,20 @@ | |||
591 | 193 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, | 195 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, |
592 | 194 | . 2*neigwanted,iscf,ierror,2*BlockSize) | 196 | . 2*neigwanted,iscf,ierror,2*BlockSize) |
593 | 195 | endif | 197 | endif |
595 | 196 | 198 | ||
596 | 199 | if (getPSI) then | ||
597 | 200 | k(1:3) = 0.0d0 | ||
598 | 201 | |||
599 | 202 | ! We do not have info about occupation | ||
600 | 203 | ! In the current implementation, neigneeded | ||
601 | 204 | ! is ALWAYS nuotot. | ||
602 | 205 | ! This is because writewave expects the full spectrum | ||
603 | 206 | call c_f_pointer( c_loc(psi), psi_real_1d, [size(psi)*2] ) | ||
604 | 207 | call writew(nuotot,nuo,1,k,1, | ||
605 | 208 | & eo,psi_real_1d,gamma=.true., | ||
606 | 209 | $ non_coll=.true.,blocksize=2*BlockSize) | ||
607 | 210 | endif | ||
608 | 211 | |||
609 | 197 | ! Check if we are done | 212 | ! Check if we are done |
610 | 198 | if (.not.getD) return | 213 | if (.not.getD) return |
611 | 199 | 214 | ||
612 | 200 | 215 | ||
613 | === modified file 'Src/diag3k.F' | |||
614 | --- Src/diag3k.F 2017-08-06 11:17:47 +0000 | |||
615 | +++ Src/diag3k.F 2019-08-15 23:47:25 +0000 | |||
616 | @@ -18,7 +18,9 @@ | |||
617 | 18 | use sys | 18 | use sys |
618 | 19 | use parallel, only : Node, Nodes, BlockSize | 19 | use parallel, only : Node, Nodes, BlockSize |
619 | 20 | use parallelsubs, only : LocalToGlobalOrb | 20 | use parallelsubs, only : LocalToGlobalOrb |
620 | 21 | use writewave, only : writew | ||
621 | 21 | use m_fermid, only : fermid, stepf | 22 | use m_fermid, only : fermid, stepf |
622 | 23 | use iso_c_binding, only : c_f_pointer, c_loc | ||
623 | 22 | #ifdef MPI | 24 | #ifdef MPI |
624 | 23 | use mpi_siesta | 25 | use mpi_siesta |
625 | 24 | #endif | 26 | #endif |
626 | @@ -114,12 +116,14 @@ | |||
627 | 114 | integer :: neigwanted | 116 | integer :: neigwanted |
628 | 115 | 117 | ||
629 | 116 | complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux, Dk, Ek | 118 | complex(dp), dimension(2,nuotot,2,nuo) :: Haux, Saux, Dk, Ek |
636 | 117 | complex(dp), dimension(2,nuotot,2*nuo) :: psi | 119 | complex(dp), dimension(2,nuotot,2*nuo), target :: psi |
637 | 118 | complex(dp), dimension(2,nuotot) :: caux | 120 | complex(dp), dimension(2,nuotot), target :: caux |
638 | 119 | logical getD, getPSI | 121 | logical, intent(in) :: getD, getPSI |
639 | 120 | 122 | ||
640 | 121 | ! TEMPOS, INTERNAL VARIABLES etc. | 123 | |
641 | 122 | 124 | real(dp), pointer :: aux(:) | |
642 | 125 | real(dp), pointer :: psi_real(:) | ||
643 | 126 | |||
644 | 123 | integer BNode, BTest, ie, ierror, iie, ik, ind, io, iio | 127 | integer BNode, BTest, ie, ierror, iie, ik, ind, io, iio |
645 | 124 | integer iuo, j, jo, juo, neigneeded | 128 | integer iuo, j, jo, juo, neigneeded |
646 | 125 | real(dp) ee, qe, t | 129 | real(dp) ee, qe, t |
647 | @@ -175,6 +179,9 @@ | |||
648 | 175 | ! | 179 | ! |
649 | 176 | ! | 180 | ! |
650 | 177 | 181 | ||
651 | 182 | ! Jump point for bands and wfs output only | ||
652 | 183 | if (getPSI .and. (.not. GetD)) goto 10 | ||
653 | 184 | |||
654 | 178 | ! Find eigenvalues at every k point | 185 | ! Find eigenvalues at every k point |
655 | 179 | 186 | ||
656 | 180 | do ik = 1,nk | 187 | do ik = 1,nk |
657 | @@ -214,11 +221,11 @@ | |||
658 | 214 | call die('Terminating due to failed diagonalisation') | 221 | call die('Terminating due to failed diagonalisation') |
659 | 215 | endif | 222 | endif |
660 | 216 | enddo | 223 | enddo |
666 | 217 | 224 | ||
667 | 218 | !----------------------------------------------------------------------- | 225 | ! Check if we are done (i.e.: pure bands only) |
668 | 219 | ! Check if we are done | 226 | if (.not.getD .and. .not. getPSI) then |
669 | 220 | !----------------------------------------------------------------------- | 227 | RETURN |
670 | 221 | if (.not.getD) return | 228 | end if |
671 | 222 | !----------------------------------------------------------------------- | 229 | !----------------------------------------------------------------------- |
672 | 223 | 230 | ||
673 | 224 | ! Find new Fermi energy and occupation weights | 231 | ! Find new Fermi energy and occupation weights |
674 | @@ -240,16 +247,23 @@ | |||
675 | 240 | ! New density and energy-density matrices of unit-cell orbitals | 247 | ! New density and energy-density matrices of unit-cell orbitals |
676 | 241 | Dnew(:,:) = 0.0_dp | 248 | Dnew(:,:) = 0.0_dp |
677 | 242 | Enew(:,:) = 0.0_dp | 249 | Enew(:,:) = 0.0_dp |
678 | 250 | |||
679 | 251 | 10 continue ! ---- Start here for (getPsi and (not getDM)) | ||
680 | 243 | 252 | ||
681 | 244 | ! Find maximum eigenvector that is required for this k point | ||
682 | 245 | do ik = 1,nk | 253 | do ik = 1,nk |
690 | 246 | neigneeded = 0 | 254 | ! Find maximum eigenvector index that is required for this k point |
691 | 247 | ie = 2*nuotot ! for mixed spins | 255 | if (getPSI) then |
692 | 248 | do while (ie.gt.0.and.neigneeded.eq.0) | 256 | ! We do not have info about occupation |
693 | 249 | qe = qo(ie,ik) | 257 | neigneeded = neigwanted |
694 | 250 | if (abs(qe).gt.occtol) neigneeded = ie | 258 | else |
695 | 251 | ie = ie - 1 | 259 | neigneeded = 0 |
696 | 252 | enddo | 260 | ie = 2*nuotot ! for mixed spins |
697 | 261 | do while (ie.gt.0.and.neigneeded.eq.0) | ||
698 | 262 | qe = qo(ie,ik) | ||
699 | 263 | if (abs(qe).gt.occtol) neigneeded = ie | ||
700 | 264 | ie = ie - 1 | ||
701 | 265 | enddo | ||
702 | 266 | endif | ||
703 | 253 | 267 | ||
704 | 254 | ! Find eigenvectors | 268 | ! Find eigenvectors |
705 | 255 | Saux = dcmplx(0.0_dp,0.0_dp) | 269 | Saux = dcmplx(0.0_dp,0.0_dp) |
706 | @@ -314,6 +328,22 @@ | |||
707 | 314 | . neigneeded,iscf,ierror, 2*BlockSize) | 328 | . neigneeded,iscf,ierror, 2*BlockSize) |
708 | 315 | endif | 329 | endif |
709 | 316 | 330 | ||
710 | 331 | if (getPSI) then | ||
711 | 332 | if (.not. getD) then | ||
712 | 333 | ! Fill in the missing eigenvalue information | ||
713 | 334 | ! This is useful if we are requesting WFS in a "bands" setting | ||
714 | 335 | call c_f_pointer(c_loc(caux),aux,[2*nuotot]) | ||
715 | 336 | call kludge_copy(2*nuotot,eo(1,ik),aux) | ||
716 | 337 | endif | ||
717 | 338 | call c_f_pointer(c_loc(psi),psi_real,[2*size(psi)]) | ||
718 | 339 | call writew(nuotot,nuo,ik,kpoint(1,ik),1, ! last '1' is 'spin-block number' | ||
719 | 340 | . eo(1,ik), ! energies | ||
720 | 341 | . psi_real,gamma=.false.,non_coll=.true., | ||
721 | 342 | $ blocksize=2*BlockSize) | ||
722 | 343 | endif | ||
723 | 344 | |||
724 | 345 | if (.not. getD) CYCLE ! process new k-point | ||
725 | 346 | |||
726 | 317 | !*********************************************************************** | 347 | !*********************************************************************** |
727 | 318 | ! BUILD NEW DENSITY MATRIX | 348 | ! BUILD NEW DENSITY MATRIX |
728 | 319 | !*********************************************************************** | 349 | !*********************************************************************** |
729 | @@ -429,8 +459,18 @@ | |||
730 | 429 | enddo | 459 | enddo |
731 | 430 | enddo | 460 | enddo |
732 | 431 | 461 | ||
735 | 432 | !*********************************************************************** | 462 | CONTAINS |
736 | 433 | return | 463 | ! Work around shape of aux array |
737 | 464 | subroutine kludge_copy(n,a,b) | ||
738 | 465 | integer, intent(in) :: n | ||
739 | 466 | real(dp), intent(out) :: a(n) | ||
740 | 467 | real(dp), intent(in) :: b(n) | ||
741 | 468 | !$OMP parallel workshare default(shared) | ||
742 | 469 | a(1:n) = b(1:n) | ||
743 | 470 | !$OMP end parallel workshare | ||
744 | 471 | end subroutine kludge_copy | ||
745 | 472 | |||
746 | 434 | end subroutine diag3k | 473 | end subroutine diag3k |
747 | 435 | !*********************************************************************** | 474 | !*********************************************************************** |
748 | 475 | |||
749 | 436 | 476 | ||
750 | 437 | 477 | ||
751 | === modified file 'Src/diagg.F' | |||
752 | --- Src/diagg.F 2018-06-25 11:33:42 +0000 | |||
753 | +++ Src/diagg.F 2019-08-15 23:47:25 +0000 | |||
754 | @@ -91,7 +91,7 @@ | |||
755 | 91 | use m_spin, only : spinor_dim, e_spin_dim | 91 | use m_spin, only : spinor_dim, e_spin_dim |
756 | 92 | use alloc | 92 | use alloc |
757 | 93 | use intrinsic_missing, only: MODP | 93 | use intrinsic_missing, only: MODP |
759 | 94 | 94 | use iso_c_binding, only : c_f_pointer, c_loc | |
760 | 95 | #ifdef MPI | 95 | #ifdef MPI |
761 | 96 | use mpi_siesta | 96 | use mpi_siesta |
762 | 97 | #endif | 97 | #endif |
763 | @@ -117,10 +117,9 @@ | |||
764 | 117 | & qo(maxo,spinor_dim), qtot, qs(spinor_dim), S(maxnh), temp, | 117 | & qo(maxo,spinor_dim), qtot, qs(spinor_dim), S(maxnh), temp, |
765 | 118 | & efs(spinor_dim), occtol | 118 | & efs(spinor_dim), occtol |
766 | 119 | 119 | ||
771 | 120 | real(dp) | 120 | real(dp) Haux(nuotot,nuo), Saux(nuotot,nuo) |
772 | 121 | & Haux(nuotot,nuo), Saux(nuotot,nuo), | 121 | real(dp), target :: psi(nuotot,maxuo,spinor_dim) |
773 | 122 | & psi(nuotot,maxuo,spinor_dim) | 122 | real(dp), pointer :: psi_real_1d(:) |
770 | 123 | |||
774 | 124 | real(dp), dimension(1), parameter :: wk = (/ 1.0_dp /) | 123 | real(dp), dimension(1), parameter :: wk = (/ 1.0_dp /) |
775 | 125 | integer, parameter :: nk = 1 | 124 | integer, parameter :: nk = 1 |
776 | 126 | 125 | ||
777 | @@ -203,8 +202,11 @@ | |||
778 | 203 | do ix = 1,3 | 202 | do ix = 1,3 |
779 | 204 | k(ix) = 0.0d0 | 203 | k(ix) = 0.0d0 |
780 | 205 | enddo | 204 | enddo |
781 | 205 | call c_f_pointer(c_loc(psi(:,:,ispin)),psi_real_1d, | ||
782 | 206 | $ [size(psi,1)*size(psi,2)]) | ||
783 | 206 | call writew(nuotot,nuo,1,k,ispin, | 207 | call writew(nuotot,nuo,1,k,ispin, |
785 | 207 | & eo(1,ispin),psi(1,1,ispin),.true.) | 208 | & eo(1,ispin),psi_real_1d,gamma=.true., |
786 | 209 | $ non_coll=.false.,blocksize=BlockSize) | ||
787 | 208 | endif | 210 | endif |
788 | 209 | 211 | ||
789 | 210 | enddo | 212 | enddo |
790 | 211 | 213 | ||
791 | === modified file 'Src/diagk.F' | |||
792 | --- Src/diagk.F 2017-08-06 09:35:09 +0000 | |||
793 | +++ Src/diagk.F 2019-08-15 23:47:25 +0000 | |||
794 | @@ -101,6 +101,7 @@ | |||
795 | 101 | use writewave, only : writew | 101 | use writewave, only : writew |
796 | 102 | use m_fermid, only : fermid, fermispin, stepf | 102 | use m_fermid, only : fermid, fermispin, stepf |
797 | 103 | use m_spin, only : spinor_dim, e_spin_dim | 103 | use m_spin, only : spinor_dim, e_spin_dim |
798 | 104 | use iso_c_binding, only : c_loc, c_f_pointer | ||
799 | 104 | #ifdef MPI | 105 | #ifdef MPI |
800 | 105 | use mpi_siesta | 106 | use mpi_siesta |
801 | 106 | #endif | 107 | #endif |
802 | @@ -143,6 +144,7 @@ | |||
803 | 143 | real(dp) :: qp1, qp2, eqp1, eqp2 | 144 | real(dp) :: qp1, qp2, eqp1, eqp2 |
804 | 144 | 145 | ||
805 | 145 | real(dp), pointer :: lpsi(:,:) | 146 | real(dp), pointer :: lpsi(:,:) |
806 | 147 | real(dp), pointer :: psi_real_1d(:) | ||
807 | 146 | 148 | ||
808 | 147 | logical, allocatable :: done_juo(:) | 149 | logical, allocatable :: done_juo(:) |
809 | 148 | C .................... | 150 | C .................... |
810 | @@ -347,8 +349,10 @@ | |||
811 | 347 | ! This is useful if we are requesting WFS in a "bands" setting | 349 | ! This is useful if we are requesting WFS in a "bands" setting |
812 | 348 | call kludge_copy(nuotot,eo(1,ispin,ik),aux) | 350 | call kludge_copy(nuotot,eo(1,ispin,ik),aux) |
813 | 349 | endif | 351 | endif |
814 | 352 | call c_f_pointer(c_loc(psi),psi_real_1d,[size(psi)]) | ||
815 | 350 | call writew(nuotot,nuo,ik,kpoint(1,ik),ispin, | 353 | call writew(nuotot,nuo,ik,kpoint(1,ik),ispin, |
817 | 351 | . aux,psi,.false.) | 354 | . aux,psi_real_1d,gamma=.false.,non_coll=.false., |
818 | 355 | $ blocksize=BlockSize) | ||
819 | 352 | endif | 356 | endif |
820 | 353 | 357 | ||
821 | 354 | if (getD) then | 358 | if (getD) then |
822 | 355 | 359 | ||
823 | === modified file 'Src/diagon.F' | |||
824 | --- Src/diagon.F 2018-11-02 09:03:25 +0000 | |||
825 | +++ Src/diagon.F 2019-08-15 23:47:25 +0000 | |||
826 | @@ -266,7 +266,7 @@ | |||
827 | 266 | if (gamma) then | 266 | if (gamma) then |
828 | 267 | call diag2g( nuo, no, maxnh, maxnd, maxo, numh, | 267 | call diag2g( nuo, no, maxnh, maxnd, maxo, numh, |
829 | 268 | . listhptr, listh, numd, listdptr, listd, | 268 | . listhptr, listh, numd, listdptr, listd, |
831 | 269 | . H, S, getD, qtot, temp, e1, e2, eo, qo, | 269 | . H, S, getD, getPSI, qtot, temp, e1, e2, eo, qo, |
832 | 270 | . Dnew, Enew, ef, Entropy, | 270 | . Dnew, Enew, ef, Entropy, |
833 | 271 | . Haux, Saux, psi, aux, | 271 | . Haux, Saux, psi, aux, |
834 | 272 | . nuotot, occtol, iscf, neigwanted ) | 272 | . nuotot, occtol, iscf, neigwanted ) |
835 | @@ -281,7 +281,7 @@ | |||
836 | 281 | else | 281 | else |
837 | 282 | call diag2k( nuo, no, maxnh, maxnd, maxo, numh, | 282 | call diag2k( nuo, no, maxnh, maxnd, maxo, numh, |
838 | 283 | . listhptr, listh, numd, listdptr, listd, | 283 | . listhptr, listh, numd, listdptr, listd, |
840 | 284 | . H, S, getD, qtot, temp, e1, e2, xij, | 284 | . H, S, getD, getPsi, qtot, temp, e1, e2, xij, |
841 | 285 | . indxuo, nk, kpoint, wk, eo, qo, Dnew, | 285 | . indxuo, nk, kpoint, wk, eo, qo, Dnew, |
842 | 286 | . Enew, ef, Entropy, | 286 | . Enew, ef, Entropy, |
843 | 287 | . Haux, Saux, psi, Haux, Saux, aux, | 287 | . Haux, Saux, psi, Haux, Saux, aux, |
844 | @@ -289,7 +289,7 @@ | |||
845 | 289 | endif | 289 | endif |
846 | 290 | elseif ( spin%SO ) then | 290 | elseif ( spin%SO ) then |
847 | 291 | if (gamma) then | 291 | if (gamma) then |
849 | 292 | call diag3g( nuo, no, maxuo, maxnh, maxnd, maxo, numh, | 292 | call diag3g( nuo, no, maxnh, maxnd, maxo, numh, |
850 | 293 | . listhptr, listh, numd, listdptr, listd, | 293 | . listhptr, listh, numd, listdptr, listd, |
851 | 294 | . H, S, getD, getPSI, qtot, temp, e1, e2, eo, qo, | 294 | . H, S, getD, getPSI, qtot, temp, e1, e2, eo, qo, |
852 | 295 | . Dnew, Enew, ef, Entropy, | 295 | . Dnew, Enew, ef, Entropy, |
853 | 296 | 296 | ||
854 | === modified file 'Src/ioeig.f' | |||
855 | --- Src/ioeig.f 2018-05-08 11:36:55 +0000 | |||
856 | +++ Src/ioeig.f 2019-08-15 23:47:25 +0000 | |||
857 | @@ -19,10 +19,10 @@ | |||
858 | 19 | 19 | ||
859 | 20 | implicit none | 20 | implicit none |
860 | 21 | 21 | ||
863 | 22 | integer, intent(in) :: no | 22 | integer, intent(in) :: no ! no_u: number of orbitals in unit cell |
864 | 23 | integer, intent(in) :: nspin | 23 | integer, intent(in) :: nspin ! 'nspin_grid': 1, 2, or 4 |
865 | 24 | integer, intent(in) :: nk | 24 | integer, intent(in) :: nk |
867 | 25 | integer, intent(in) :: maxo | 25 | integer, intent(in) :: maxo ! no_u again |
868 | 26 | integer, intent(in) :: nspinor | 26 | integer, intent(in) :: nspinor |
869 | 27 | integer, intent(in) :: maxk | 27 | integer, intent(in) :: maxk |
870 | 28 | real(dp), intent(in) :: ef | 28 | real(dp), intent(in) :: ef |
871 | @@ -45,11 +45,17 @@ | |||
872 | 45 | 45 | ||
873 | 46 | write(iu,"(e17.9)") ef/eV | 46 | write(iu,"(e17.9)") ef/eV |
874 | 47 | if ( nspin > nspinor ) then | 47 | if ( nspin > nspinor ) then |
876 | 48 | write(iu,"(tr1,i10,i2,tr1,i10)") no*2, 1, nk | 48 | ! NC/SOC case: a single block of wavefunctions (without spin tag) |
877 | 49 | ! nspin (4) will be used here to signal NC/SOC to utilities such as | ||
878 | 50 | ! Eig2DOS | ||
879 | 51 | write(iu,"(tr1,i10,i2,tr1,i10)") no*2, nspin, nk | ||
880 | 49 | else | 52 | else |
881 | 50 | write(iu,"(tr1,i10,i2,tr1,i10)") no, min(nspin,2), nk | 53 | write(iu,"(tr1,i10,i2,tr1,i10)") no, min(nspin,2), nk |
882 | 51 | end if | 54 | end if |
883 | 52 | do ik = 1,nk | 55 | do ik = 1,nk |
884 | 56 | ! This statement will correctly print eo in the NC/SOC case, | ||
885 | 57 | ! as the eigenvalues take up two complete 'io' columns, | ||
886 | 58 | ! and nspinor = 2. | ||
887 | 53 | write(iu,"(i10,10(tr1,e17.9),/,(tr10,10(tr1,e17.9)))") | 59 | write(iu,"(i10,10(tr1,e17.9),/,(tr10,10(tr1,e17.9)))") |
888 | 54 | . ik, ((eo(io,is,ik)/eV,io=1,no),is=1,nspinor) | 60 | . ik, ((eo(io,is,ik)/eV,io=1,no),is=1,nspinor) |
889 | 55 | enddo | 61 | enddo |
890 | @@ -83,7 +89,7 @@ | |||
891 | 83 | if ( is == 1 .and. nspinor > 1 ) then | 89 | if ( is == 1 .and. nspinor > 1 ) then |
892 | 84 | call cmlAddProperty(xf=mainXML, value="up", | 90 | call cmlAddProperty(xf=mainXML, value="up", |
893 | 85 | . dictRef="siesta:spin") | 91 | . dictRef="siesta:spin") |
895 | 86 | else if ( nspinor > 1 ) then | 92 | else if ( nspinor > 1) then |
896 | 87 | call cmlAddProperty(xf=mainXML, value="down", | 93 | call cmlAddProperty(xf=mainXML, value="down", |
897 | 88 | . dictRef="siesta:spin") | 94 | . dictRef="siesta:spin") |
898 | 89 | end if | 95 | end if |
899 | 90 | 96 | ||
900 | === modified file 'Src/m_spin.F90' | |||
901 | --- Src/m_spin.F90 2019-01-13 16:11:47 +0000 | |||
902 | +++ Src/m_spin.F90 2019-08-15 23:47:25 +0000 | |||
903 | @@ -355,6 +355,8 @@ | |||
904 | 355 | write(*,'(a)') repeat('#',60) | 355 | write(*,'(a)') repeat('#',60) |
905 | 356 | write(*,'(a,t16,a,t60,a)') '#','Spin-orbit coupling is in beta','#' | 356 | write(*,'(a,t16,a,t60,a)') '#','Spin-orbit coupling is in beta','#' |
906 | 357 | write(*,'(a,t13,a,t60,a)') '#','Several options may not be compatible','#' | 357 | write(*,'(a,t13,a,t60,a)') '#','Several options may not be compatible','#' |
907 | 358 | call message("WARNING","This spin-orbit implementation uses a local approximation.") | ||
908 | 359 | call message("WARNING","You are strongly advised to use the newer version.") | ||
909 | 358 | write(*,'(a)') repeat('#',60) | 360 | write(*,'(a)') repeat('#',60) |
910 | 359 | end if | 361 | end if |
911 | 360 | 362 | ||
912 | 361 | 363 | ||
913 | === modified file 'Src/print_spin.F90' | |||
914 | --- Src/print_spin.F90 2018-04-11 09:52:01 +0000 | |||
915 | +++ Src/print_spin.F90 2019-08-15 23:47:25 +0000 | |||
916 | @@ -2,10 +2,10 @@ | |||
917 | 2 | ! | 2 | ! |
918 | 3 | ! Prints spin in output and CML files | 3 | ! Prints spin in output and CML files |
919 | 4 | ! | 4 | ! |
921 | 5 | use m_spin, only: nspin | 5 | use m_spin, only: spin |
922 | 6 | use atomlist, only: no_l | 6 | use atomlist, only: no_l |
923 | 7 | use sparse_matrices, only: listhptr, numh | 7 | use sparse_matrices, only: listhptr, numh |
925 | 8 | use sparse_matrices, only: S, Dscf | 8 | use sparse_matrices, only: S, Dscf ! Dscf could have 1, 2, 4, or 8 components |
926 | 9 | use siesta_cml | 9 | use siesta_cml |
927 | 10 | use parallel, only: IOnode | 10 | use parallel, only: IOnode |
928 | 11 | use precision, only: dp | 11 | use precision, only: dp |
929 | @@ -15,58 +15,73 @@ | |||
930 | 15 | 15 | ||
931 | 16 | implicit none | 16 | implicit none |
932 | 17 | 17 | ||
934 | 18 | real(dp), intent(out) :: qspin(4) | 18 | real(dp), intent(out) :: qspin(spin%Grid) |
935 | 19 | 19 | ||
936 | 20 | integer :: ispin, io, j, ind | 20 | integer :: ispin, io, j, ind |
937 | 21 | real(dp) :: qaux | 21 | real(dp) :: qaux |
938 | 22 | real(dp) :: Stot ! Total spin magnitude | 22 | real(dp) :: Stot ! Total spin magnitude |
939 | 23 | real(dp) :: Svec(3) ! Total spin vector | 23 | real(dp) :: Svec(3) ! Total spin vector |
940 | 24 | #ifdef MPI | 24 | #ifdef MPI |
987 | 25 | real(dp) :: qtmp(4) | 25 | real(dp) :: qtmp(spin%Grid) |
988 | 26 | #endif | 26 | #endif |
989 | 27 | 27 | ||
990 | 28 | if (nspin .ge. 2) then | 28 | qspin(:) = 0.0_dp |
991 | 29 | do ispin = 1,nspin | 29 | |
992 | 30 | qspin(ispin) = 0.0_dp | 30 | if ( spin%Grid < 2 ) return |
993 | 31 | do io = 1,no_l | 31 | |
994 | 32 | do j = 1,numh(io) | 32 | if ( spin%SO ) then |
995 | 33 | ind = listhptr(io)+j | 33 | |
996 | 34 | qspin(ispin) = qspin(ispin) + Dscf(ind,ispin) * S(ind) | 34 | do io = 1,no_l |
997 | 35 | enddo | 35 | do j = 1,numh(io) |
998 | 36 | enddo | 36 | ind = listhptr(io)+j |
999 | 37 | enddo | 37 | ! In the SOC case, hermitify Dscf |
1000 | 38 | 38 | qspin(1:2) = qspin(1:2) + dscf(ind,1:2) * S(ind) | |
1001 | 39 | #ifdef MPI | 39 | qspin(3) = qspin(3) + 0.5_dp*(dscf(ind,3)+dscf(ind,7)) * S(ind) |
1002 | 40 | ! Global reduction of spin components | 40 | qspin(4) = qspin(4) + 0.5_dp*(dscf(ind,4)+dscf(ind,8)) * S(ind) |
1003 | 41 | call globalize_sum(qspin(1:nspin),qtmp(1:nspin)) | 41 | end do |
1004 | 42 | qspin(1:nspin) = qtmp(1:nspin) | 42 | end do |
1005 | 43 | #endif | 43 | |
1006 | 44 | 44 | else | |
1007 | 45 | if (nspin .eq. 2) then | 45 | |
1008 | 46 | 46 | do io = 1,no_l | |
1009 | 47 | if (IOnode) then | 47 | do j = 1,numh(io) |
1010 | 48 | Svec(1) = 0.0_dp | 48 | ind = listhptr(io)+j |
1011 | 49 | Svec(2) = 0.0_dp | 49 | qspin(:) = qspin(:) + Dscf(ind,:) * S(ind) |
1012 | 50 | Svec(3) = qspin(1) - qspin(2) | 50 | end do |
1013 | 51 | Stot = Svec(3) | 51 | end do |
1014 | 52 | write(6,'(5x,a,f10.5,2f10.1,f10.5)') 'spin moment: S , {S} = ', Stot, Svec | 52 | |
969 | 53 | endif | ||
970 | 54 | if (cml_p) call cmlAddProperty(xf=mainXML, & | ||
971 | 55 | value=qspin(1)-qspin(2), dictref='siesta:stot', & | ||
972 | 56 | units='siestaUnits:spin') | ||
973 | 57 | |||
974 | 58 | elseif (nspin .eq. 4) then | ||
975 | 59 | |||
976 | 60 | call spnvec( nspin, qspin, qaux, Stot, Svec ) | ||
977 | 61 | if (IONode) then | ||
978 | 62 | write(6,'(5x,a,4f10.5)') 'spin moment: S , {S} = ', Stot, Svec | ||
979 | 63 | if (cml_p) then | ||
980 | 64 | call cmlAddProperty(xf=mainXML, value=Stot, & | ||
981 | 65 | dictref='siesta:stot', units='siestaUnits:spin') | ||
982 | 66 | call cmlAddProperty(xf=mainXML, value=Svec, & | ||
983 | 67 | dictref='siesta:svec', units='siestaUnits:spin') | ||
984 | 68 | endif !cml_p | ||
985 | 69 | endif | ||
986 | 70 | endif | ||
1015 | 71 | endif | 53 | endif |
1016 | 54 | #ifdef MPI | ||
1017 | 55 | ! Global reduction of spin components | ||
1018 | 56 | call globalize_sum(qspin(1:spin%Grid),qtmp(1:spin%Grid)) | ||
1019 | 57 | qspin(1:spin%Grid) = qtmp(1:spin%Grid) | ||
1020 | 58 | #endif | ||
1021 | 59 | |||
1022 | 60 | ! We are left with printing out to stdout | ||
1023 | 61 | if ( .not. IONode ) return | ||
1024 | 62 | |||
1025 | 63 | if ( spin%Grid == 2) then | ||
1026 | 64 | |||
1027 | 65 | Svec(1) = 0.0_dp | ||
1028 | 66 | Svec(2) = 0.0_dp | ||
1029 | 67 | Svec(3) = qspin(1) - qspin(2) | ||
1030 | 68 | Stot = Svec(3) | ||
1031 | 69 | write(6,'(5x,a,f10.5,2f10.1,f10.5)') 'spin moment: S , {S} = ', Stot, Svec | ||
1032 | 70 | if (cml_p) call cmlAddProperty(xf=mainXML, & | ||
1033 | 71 | value=qspin(1)-qspin(2), dictref='siesta:stot', & | ||
1034 | 72 | units='siestaUnits:spin') | ||
1035 | 73 | |||
1036 | 74 | else if ( spin%Grid == 4 ) then | ||
1037 | 75 | |||
1038 | 76 | call spnvec( spin%Grid, qspin, qaux, Stot, Svec ) | ||
1039 | 77 | write(6,'(5x,a,4f10.5)') 'spin moment: S , {S} = ', Stot, Svec | ||
1040 | 78 | if (cml_p) then | ||
1041 | 79 | call cmlAddProperty(xf=mainXML, value=Stot, & | ||
1042 | 80 | dictref='siesta:stot', units='siestaUnits:spin') | ||
1043 | 81 | call cmlAddProperty(xf=mainXML, value=Svec, & | ||
1044 | 82 | dictref='siesta:svec', units='siestaUnits:spin') | ||
1045 | 83 | end if !cml_p | ||
1046 | 84 | |||
1047 | 85 | end if | ||
1048 | 86 | |||
1049 | 72 | end subroutine print_spin | 87 | end subroutine print_spin |
1050 | 73 | 88 | ||
1051 | === modified file 'Src/siesta_analysis.F' | |||
1052 | --- Src/siesta_analysis.F 2018-06-25 11:33:42 +0000 | |||
1053 | +++ Src/siesta_analysis.F 2019-08-15 23:47:25 +0000 | |||
1054 | @@ -46,8 +46,7 @@ | |||
1055 | 46 | use m_energies | 46 | use m_energies |
1056 | 47 | use m_steps, only: final | 47 | use m_steps, only: final |
1057 | 48 | use m_ntm | 48 | use m_ntm |
1060 | 49 | use m_spin, only: nspin, spinor_dim, h_spin_dim | 49 | use m_spin, only: spin |
1059 | 50 | use m_spin, only: SpOrb, NonCol, SPpol, NoMagn | ||
1061 | 51 | use m_dipol | 50 | use m_dipol |
1062 | 52 | use m_eo | 51 | use m_eo |
1063 | 53 | use m_forces, only: fa | 52 | use m_forces, only: fa |
1064 | @@ -68,15 +67,15 @@ | |||
1065 | 68 | 67 | ||
1066 | 69 | real(dp) :: dummy_str(3,3) | 68 | real(dp) :: dummy_str(3,3) |
1067 | 70 | real(dp) :: dummy_strl(3,3) | 69 | real(dp) :: dummy_strl(3,3) |
1069 | 71 | real(dp) :: qspin(4) ! Local | 70 | real(dp) :: qspin(spin%Grid) ! Local |
1070 | 72 | 71 | ||
1073 | 73 | real(dp) :: polxyz(3,nspin) ! Autom., small | 72 | real(dp) :: polxyz(3,spin%Grid) ! Autom., small |
1074 | 74 | real(dp) :: polR(3,nspin) ! Autom., small | 73 | real(dp) :: polR(3,spin%Grid) ! Autom., small |
1075 | 75 | real(dp) :: qaux | 74 | real(dp) :: qaux |
1076 | 76 | real(dp), pointer :: ebk(:,:,:) ! Band energies | 75 | real(dp), pointer :: ebk(:,:,:) ! Band energies |
1077 | 77 | 76 | ||
1078 | 78 | integer :: j, ix, ind, ik, io, ispin | 77 | integer :: j, ix, ind, ik, io, ispin |
1080 | 79 | integer :: wfs_band_min, wfs_band_max | 78 | integer :: wfs_band_min, wfs_band_max, max_n_states |
1081 | 80 | real(dp) :: g2max, current_ef | 79 | real(dp) :: g2max, current_ef |
1082 | 81 | type(filesOut_t) :: filesOut ! blank output file names | 80 | type(filesOut_t) :: filesOut ! blank output file names |
1083 | 82 | 81 | ||
1084 | @@ -127,7 +126,7 @@ | |||
1085 | 127 | 126 | ||
1086 | 128 | if (fdf_get("Read-H-from-file",.false.)) then | 127 | if (fdf_get("Read-H-from-file",.false.)) then |
1087 | 129 | if (SIESTA_worker) then | 128 | if (SIESTA_worker) then |
1089 | 130 | call read_spmatrix(maxnh, no_l, h_spin_dim, numh, | 129 | call read_spmatrix(maxnh, no_l, spin%H, numh, |
1090 | 131 | . listhptr, listh, H, found, userfile="H_IN") | 130 | . listhptr, listh, H, found, userfile="H_IN") |
1091 | 132 | if (.not. found) call die("Could not find H_IN") | 131 | if (.not. found) call die("Could not find H_IN") |
1092 | 133 | current_ef = ef | 132 | current_ef = ef |
1093 | @@ -137,7 +136,7 @@ | |||
1094 | 137 | 136 | ||
1095 | 138 | #ifdef SIESTA__PEXSI | 137 | #ifdef SIESTA__PEXSI |
1096 | 139 | if (fdf_get("PEXSI.DOS",.false.)) then | 138 | if (fdf_get("PEXSI.DOS",.false.)) then |
1098 | 140 | call pexsi_dos(no_u, no_l, spinor_dim, | 139 | call pexsi_dos(no_u, no_l, spin%spinor, |
1099 | 141 | $ maxnh, numh, listhptr, listh, H, S, qtot, ef) | 140 | $ maxnh, numh, listhptr, listh, H, S, qtot, ef) |
1100 | 142 | 141 | ||
1101 | 143 | endif | 142 | endif |
1102 | @@ -263,6 +262,17 @@ | |||
1103 | 263 | ! latest DM, although this is probably too much). | 262 | ! latest DM, although this is probably too much). |
1104 | 264 | ! See the logic in siesta_forces. | 263 | ! See the logic in siesta_forces. |
1105 | 265 | 264 | ||
1106 | 265 | ! Setup the number of states depending on the used method | ||
1107 | 266 | ! For polarized calculations we use no_u and separate spin-channels. | ||
1108 | 267 | ! For NC/SO we have mixed spin-channels and separating makes no | ||
1109 | 268 | ! sense. | ||
1110 | 269 | if ( spin%Grid == 4 ) then | ||
1111 | 270 | ! We are NC/SO | ||
1112 | 271 | max_n_states = no_u * 2 | ||
1113 | 272 | else | ||
1114 | 273 | max_n_states = no_u | ||
1115 | 274 | end if | ||
1116 | 275 | |||
1117 | 266 | ! Find and print wavefunctions at selected k-points | 276 | ! Find and print wavefunctions at selected k-points |
1118 | 267 | !** This uses H,S, and xa | 277 | !** This uses H,S, and xa |
1119 | 268 | if (nwk.gt.0) then | 278 | if (nwk.gt.0) then |
1120 | @@ -270,7 +280,7 @@ | |||
1121 | 270 | if (IONode) print "(a)", | 280 | if (IONode) print "(a)", |
1122 | 271 | $ "Writing WFSX for selected k-points in " | 281 | $ "Writing WFSX for selected k-points in " |
1123 | 272 | $ // trim(wfs_filename) | 282 | $ // trim(wfs_filename) |
1125 | 273 | call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, | 283 | call wwave( no_s, spin, no_u, no_l, maxnh, |
1126 | 274 | & nwk, | 284 | & nwk, |
1127 | 275 | & numh, listhptr, listh, H, S, Ef, xijo, indxuo, | 285 | & numh, listhptr, listh, H, S, Ef, xijo, indxuo, |
1128 | 276 | & gamma_wavefunctions, nwk, wfk, no_u, occtol ) | 286 | & gamma_wavefunctions, nwk, wfk, no_u, occtol ) |
1129 | @@ -278,19 +288,20 @@ | |||
1130 | 278 | 288 | ||
1131 | 279 | 289 | ||
1132 | 280 | !** This uses H,S, and xa | 290 | !** This uses H,S, and xa |
1134 | 281 | if (write_coop) then | 291 | if ( write_coop ) then |
1135 | 282 | ! Output the wavefunctions for the kpoints in the SCF set | 292 | ! Output the wavefunctions for the kpoints in the SCF set |
1136 | 283 | ! Note that we allow both a band number and an energy range | 293 | ! Note that we allow both a band number and an energy range |
1137 | 284 | ! The user is responsible for using appropriate values. | 294 | ! The user is responsible for using appropriate values. |
1138 | 285 | wfs_band_min = fdf_get("WFS.BandMin",1) | 295 | wfs_band_min = fdf_get("WFS.BandMin",1) |
1141 | 286 | wfs_band_max = fdf_get("WFS.BandMax",no_u) | 296 | wfs_band_max = fdf_get("WFS.BandMax",max_n_states) |
1142 | 287 | call setup_wfs_list(nkpnt,no_u,wfs_band_min,wfs_band_max, | 297 | call setup_wfs_list(nkpnt,max_n_states, |
1143 | 298 | $ wfs_band_min,wfs_band_max, | ||
1144 | 288 | $ use_scf_weights=.true., | 299 | $ use_scf_weights=.true., |
1145 | 289 | $ use_energy_window=.true.) | 300 | $ use_energy_window=.true.) |
1146 | 290 | wfs_filename = trim(slabel)//".fullBZ.WFSX" | 301 | wfs_filename = trim(slabel)//".fullBZ.WFSX" |
1147 | 291 | if (IONode) print "(a)", "Writing WFSX for COOP/COHP in " | 302 | if (IONode) print "(a)", "Writing WFSX for COOP/COHP in " |
1148 | 292 | $ // trim(wfs_filename) | 303 | $ // trim(wfs_filename) |
1150 | 293 | call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, | 304 | call wwave( no_s, spin, no_u, no_l, maxnh, |
1151 | 294 | . nkpnt, | 305 | . nkpnt, |
1152 | 295 | . numh, listhptr, listh, H, S, Ef, xijo, indxuo, | 306 | . numh, listhptr, listh, H, S, Ef, xijo, indxuo, |
1153 | 296 | . gamma_SCF, nkpnt, kpoint, no_u, occtol) | 307 | . gamma_SCF, nkpnt, kpoint, no_u, occtol) |
1154 | @@ -299,82 +310,101 @@ | |||
1155 | 299 | ! Compute bands | 310 | ! Compute bands |
1156 | 300 | !** This uses H,S, and xa | 311 | !** This uses H,S, and xa |
1157 | 301 | nullify( ebk ) | 312 | nullify( ebk ) |
1162 | 302 | call re_alloc( ebk, 1, no_u, 1, spinor_dim, 1, maxbk, | 313 | if ( spin%Grid == 4 ) then |
1163 | 303 | & 'ebk', 'siesta_analysis' ) | 314 | call re_alloc( ebk, 1, no_u*2, 1, 1, 1, maxbk, |
1164 | 304 | 315 | & 'ebk', 'siesta_analysis' ) | |
1165 | 305 | if (nbk.gt.0) then | 316 | else |
1166 | 317 | call re_alloc( ebk, 1, no_u, 1, spin%spinor, 1, maxbk, | ||
1167 | 318 | & 'ebk', 'siesta_analysis' ) | ||
1168 | 319 | end if | ||
1169 | 320 | |||
1170 | 321 | if ( nbk > 0 ) then | ||
1171 | 306 | if (IONode) print "(a)", "Computing bands..." | 322 | if (IONode) print "(a)", "Computing bands..." |
1172 | 307 | getPSI = fdf_get('WFS.Write.For.Bands', .false.) | 323 | getPSI = fdf_get('WFS.Write.For.Bands', .false.) |
1173 | 308 | if (getPSI) then | 324 | if (getPSI) then |
1184 | 309 | wfs_filename = trim(slabel)//".bands.WFSX" | 325 | wfs_filename = trim(slabel)//".bands.WFSX" |
1185 | 310 | if (IONode) print "(a)", "Writing WFSX for bands in " | 326 | if (IONode) print "(a)", "Writing WFSX for bands in " |
1186 | 311 | $ // trim(wfs_filename) | 327 | $ // trim(wfs_filename) |
1187 | 312 | wfs_band_min = fdf_get("WFS.BandMin",1) | 328 | wfs_band_min = fdf_get("WFS.BandMin",1) |
1188 | 313 | wfs_band_max = fdf_get("WFS.BandMax",no_u) | 329 | wfs_band_max = fdf_get("WFS.BandMax",max_n_states) |
1189 | 314 | call setup_wfs_list(nbk,no_u,wfs_band_min,wfs_band_max, | 330 | call setup_wfs_list(nbk,max_n_states, |
1190 | 315 | $ use_scf_weights=.false., | 331 | $ wfs_band_min,wfs_band_max, |
1191 | 316 | $ use_energy_window=.false.) | 332 | $ use_scf_weights=.false., |
1192 | 317 | endif | 333 | $ use_energy_window=.false.) |
1193 | 318 | call bands( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, | 334 | end if |
1194 | 335 | call bands( no_s, spin, no_u, no_l, maxnh, | ||
1195 | 319 | . maxbk, | 336 | . maxbk, |
1196 | 320 | . numh, listhptr, listh, H, S, Ef, xijo, indxuo, | 337 | . numh, listhptr, listh, H, S, Ef, xijo, indxuo, |
1199 | 321 | . .true., nbk, bk, ebk, occtol, getPSI ) | 338 | . .true., nbk, bk, ebk, occtol, getPSI ) |
1200 | 322 | if (IOnode) then | 339 | |
1201 | 340 | if ( IOnode ) then | ||
1202 | 323 | if ( writbk ) then | 341 | if ( writbk ) then |
1205 | 324 | write(6,'(/,a,/,a4,a12)') | 342 | write(6,'(/,a,/,a4,tr1,a12)') |
1206 | 325 | & 'siesta: Band k vectors (Bohr**-1):', 'ik', 'k' | 343 | & 'siesta: Band k vectors (Bohr**-1):', 'ik', 'k' |
1207 | 326 | do ik = 1,nbk | 344 | do ik = 1,nbk |
1211 | 327 | write(6,'(i4,3f12.6)') ik, (bk(ix,ik),ix=1,3) | 345 | write(6,'(i4,3(tr1,f12.6))') ik, (bk(ix,ik),ix=1,3) |
1212 | 328 | enddo | 346 | end do |
1213 | 329 | endif | 347 | end if |
1214 | 330 | 348 | ||
1215 | 331 | if ( writb ) then | 349 | if ( writb ) then |
1219 | 332 | write(6,'(/,a,/,a4,a3,a7)') | 350 | if ( spin%Grid == 4 ) then |
1220 | 333 | & 'siesta: Band energies (eV):', 'ik', 'is', 'eps' | 351 | write(6,'(/,a,/,a4,tr1,a9)') |
1221 | 334 | do ispin = 1, spinor_dim | 352 | & 'siesta: Band energies (eV):', 'ik', 'eps' |
1222 | 335 | do ik = 1,nbk | 353 | do ik = 1,nbk |
1227 | 336 | write(6,'(i4,i3,10f7.2)') | 354 | write(6,'(i4,10(tr1,f9.4))') |
1228 | 337 | & ik, ispin, (ebk(io,ispin,ik)/eV,io=1,min(10,no_u)) | 355 | & ik, (ebk(io,1,ik)/eV,io=1,min(10,2*no_u)) |
1229 | 338 | if (no_u.gt.10) write(6,'(7x,10f7.2)') | 356 | if ( 2*no_u > 10 ) write(6,'(4x,10(tr1,f9.4))') |
1230 | 339 | & (ebk(io,ispin,ik)/eV,io=11,no_u) | 357 | & (ebk(io,1,ik)/eV,io=11,no_u*2) |
1231 | 358 | end do | ||
1232 | 359 | |||
1233 | 360 | else | ||
1234 | 361 | write(6,'(/,a,/,a4,a3,tr1,a9)') | ||
1235 | 362 | & 'siesta: Band energies (eV):', 'ik', 'is', 'eps' | ||
1236 | 363 | do ispin = 1, spin%spinor | ||
1237 | 364 | do ik = 1,nbk | ||
1238 | 365 | write(6,'(i4,i3,10(tr1,f9.4))') | ||
1239 | 366 | & ik, ispin, (ebk(io,ispin,ik)/eV,io=1,min(10,no_u)) | ||
1240 | 367 | if ( no_u > 10 ) write(6,'(7x,10(tr1,f9.4))') | ||
1241 | 368 | & (ebk(io,ispin,ik)/eV,io=11,no_u) | ||
1242 | 369 | enddo | ||
1243 | 340 | enddo | 370 | enddo |
1245 | 341 | enddo | 371 | end if |
1246 | 342 | endif | 372 | endif |
1247 | 373 | |||
1248 | 343 | endif | 374 | endif |
1249 | 344 | endif | 375 | endif |
1250 | 345 | 376 | ||
1251 | 346 | ! Print eigenvalues | 377 | ! Print eigenvalues |
1262 | 347 | if (IOnode .and. writeig) then | 378 | if ( IOnode .and. writeig .and. no_l < 1000 .and. |
1263 | 348 | if ((isolve.eq.SOLVE_DIAGON .or. | 379 | & (isolve.eq.SOLVE_DIAGON .or. |
1264 | 349 | & ((isolve.eq.SOLVE_MINIM) .and. minim_calc_eigenvalues)) | 380 | & (isolve.eq.SOLVE_MINIM .and. minim_calc_eigenvalues)) ) then |
1265 | 350 | & .and. no_l.lt.1000) then | 381 | |
1266 | 351 | if ( h_spin_dim <= 2 ) then | 382 | if ( spin%Grid == 4 ) then |
1267 | 352 | write(6,'(/,a,/,a4,a3,a7)') | 383 | write(6,'(/,a)') 'siesta: Eigenvalues (eV):' |
1268 | 353 | & 'siesta: Eigenvalues (eV):', 'ik', 'is', 'eps' | 384 | do ik = 1,nkpnt |
1269 | 354 | do ik = 1,nkpnt | 385 | write(6,'(a,i6)') 'ik =', ik |
1270 | 355 | do ispin = 1,spinor_dim | 386 | write(6,'(10(tr1,f9.4))') (eo(io,1,ik)/eV,io=1,2*neigwanted) |
1271 | 356 | write(6,'(i4,i3,10f7.2)') | 387 | end do |
1272 | 388 | |||
1273 | 389 | else | ||
1274 | 390 | write(6,'(/,a,/,a4,a3,tr1,a9)') | ||
1275 | 391 | & 'siesta: Eigenvalues (eV):', 'ik', 'is', 'eps' | ||
1276 | 392 | do ik = 1,nkpnt | ||
1277 | 393 | do ispin = 1, spin%spinor | ||
1278 | 394 | write(6,'(i4,i3,10(tr1,f9.4))') | ||
1279 | 357 | & ik,ispin,(eo(io,ispin,ik)/eV,io=1,min(10,neigwanted)) | 395 | & ik,ispin,(eo(io,ispin,ik)/eV,io=1,min(10,neigwanted)) |
1281 | 358 | if (no_u.gt.10) write(6,'(7x,10f7.2)') | 396 | if (no_u.gt.10) write(6,'(7x,10(tr1,f9.4))') |
1282 | 359 | & (eo(io,ispin,ik)/eV,io=11,neigwanted) | 397 | & (eo(io,ispin,ik)/eV,io=11,neigwanted) |
1295 | 360 | enddo | 398 | end do |
1296 | 361 | enddo | 399 | end do |
1297 | 362 | else | 400 | end if |
1298 | 363 | write(6,'(/,a)') 'siesta: Eigenvalues (eV):' | 401 | write(6,'(a,f15.6,a)') 'siesta: Fermi energy =', ef/eV, ' eV' |
1287 | 364 | do ik = 1,nkpnt | ||
1288 | 365 | write(6,'(a,i6)') 'ik =', ik | ||
1289 | 366 | write(6,'(10f7.2)') | ||
1290 | 367 | & ((eo(io,ispin,ik)/eV,io=1,neigwanted),ispin=1,2) | ||
1291 | 368 | enddo | ||
1292 | 369 | endif | ||
1293 | 370 | write(6,'(a,f15.6,a)') 'siesta: Fermi energy =', ef/eV, ' eV' | ||
1294 | 371 | endif | ||
1299 | 372 | endif | 402 | endif |
1300 | 373 | 403 | ||
1301 | 374 | if (((isolve.eq.SOLVE_DIAGON).or. | 404 | if (((isolve.eq.SOLVE_DIAGON).or. |
1302 | 375 | & ((isolve.eq.SOLVE_MINIM).and.minim_calc_eigenvalues)) | 405 | & ((isolve.eq.SOLVE_MINIM).and.minim_calc_eigenvalues)) |
1303 | 376 | & .and.IOnode) | 406 | & .and.IOnode) |
1305 | 377 | & call ioeig(eo,ef,neigwanted,nspin,nkpnt,no_u,spinor_dim, | 407 | & call ioeig(eo,ef,neigwanted,spin%H,nkpnt,no_u,spin%spinor, |
1306 | 378 | & nkpnt,kpoint, kweight) | 408 | & nkpnt,kpoint, kweight) |
1307 | 379 | 409 | ||
1308 | 380 | 410 | ||
1309 | @@ -430,7 +460,7 @@ | |||
1310 | 430 | ! Calculation of the bulk polarization using the Berry phase | 460 | ! Calculation of the bulk polarization using the Berry phase |
1311 | 431 | ! formulas by King-Smith and Vanderbilt | 461 | ! formulas by King-Smith and Vanderbilt |
1312 | 432 | if (nkpol.gt.0 .and. .not.bornz) then | 462 | if (nkpol.gt.0 .and. .not.bornz) then |
1314 | 433 | if (NonCol .or. SpOrb) then | 463 | if ( spin%NCol .or. spin%SO ) then |
1315 | 434 | if (IOnode) then | 464 | if (IOnode) then |
1316 | 435 | write(6,'(/a)') | 465 | write(6,'(/a)') |
1317 | 436 | . 'siesta_analysis: bulk polarization implemented only for' | 466 | . 'siesta_analysis: bulk polarization implemented only for' |
1318 | @@ -439,7 +469,7 @@ | |||
1319 | 439 | endif | 469 | endif |
1320 | 440 | else | 470 | else |
1321 | 441 | call KSV_pol(na_u, na_s, xa_last, rmaxo, scell_last, | 471 | call KSV_pol(na_u, na_s, xa_last, rmaxo, scell_last, |
1323 | 442 | & ucell_last,no_u, no_l, no_s, nspin, qspin, | 472 | & ucell_last,no_u, no_l, no_s, spin%Grid, qspin, |
1324 | 443 | & maxnh, nkpol, numh, listhptr, listh, | 473 | & maxnh, nkpol, numh, listhptr, listh, |
1325 | 444 | & H, S, xijo, indxuo, isa, iphorb, | 474 | & H, S, xijo, indxuo, isa, iphorb, |
1326 | 445 | & iaorb, lasto, shape, | 475 | & iaorb, lasto, shape, |
1327 | @@ -449,7 +479,7 @@ | |||
1328 | 449 | 479 | ||
1329 | 450 | ! Calculation of the optical conductivity | 480 | ! Calculation of the optical conductivity |
1330 | 451 | call optical(na_u, na_s, xa_last, scell_last, ucell_last, | 481 | call optical(na_u, na_s, xa_last, scell_last, ucell_last, |
1332 | 452 | & no_u, no_l, no_s, nspin, qspin, | 482 | & no_u, no_l, no_s, spin%Grid, qspin, |
1333 | 453 | & maxnh, numh, listhptr, listh, H, S, xijo, | 483 | & maxnh, numh, listhptr, listh, H, S, xijo, |
1334 | 454 | $ indxuo, ebk, ef, temp, | 484 | $ indxuo, ebk, ef, temp, |
1335 | 455 | & isa, iphorb, iphKB, lasto, lastkb, shape ) | 485 | & isa, iphorb, iphKB, lasto, lastkb, shape ) |
1336 | @@ -479,7 +509,7 @@ | |||
1337 | 479 | g2max = g2cut | 509 | g2max = g2cut |
1338 | 480 | dummy_str = 0.0 | 510 | dummy_str = 0.0 |
1339 | 481 | dummy_strl = 0.0 | 511 | dummy_strl = 0.0 |
1341 | 482 | call dhscf( nspin, no_s, iaorb, iphorb, no_l, | 512 | call dhscf( spin%Grid, no_s, iaorb, iphorb, no_l, |
1342 | 483 | . no_u, na_u, na_s, isa, xa_last, indxua, | 513 | . no_u, na_u, na_s, isa, xa_last, indxua, |
1343 | 484 | & ntm, 0, 0, 0, filesOut, | 514 | & ntm, 0, 0, 0, filesOut, |
1344 | 485 | & maxnh, numh, listhptr, listh, Dscf, Datm, | 515 | & maxnh, numh, listhptr, listh, Dscf, Datm, |
1345 | 486 | 516 | ||
1346 | === modified file 'Src/writewave.F' | |||
1347 | --- Src/writewave.F 2018-10-17 13:04:40 +0000 | |||
1348 | +++ Src/writewave.F 2019-08-15 23:47:25 +0000 | |||
1349 | @@ -40,15 +40,23 @@ | |||
1350 | 40 | USE alloc, only: re_alloc | 40 | USE alloc, only: re_alloc |
1351 | 41 | USE sys, only: die | 41 | USE sys, only: die |
1352 | 42 | USE atomlist, only: no_u | 42 | USE atomlist, only: no_u |
1353 | 43 | USE m_spin, only: spin | ||
1354 | 43 | 44 | ||
1355 | 44 | implicit none | 45 | implicit none |
1356 | 45 | 46 | ||
1357 | 47 | integer :: max_n_states | ||
1358 | 48 | |||
1359 | 46 | ! Find number of k-points for wavefunction printout | 49 | ! Find number of k-points for wavefunction printout |
1360 | 47 | 50 | ||
1361 | 48 | nullify(wfk) | 51 | nullify(wfk) |
1362 | 49 | 52 | ||
1363 | 50 | nwk = 0 | 53 | nwk = 0 |
1365 | 51 | call initwave( no_u, nwk, wfk ) | 54 | if ( spin%Grid == 4 ) then |
1366 | 55 | max_n_states = 2 * no_u | ||
1367 | 56 | else | ||
1368 | 57 | max_n_states = no_u | ||
1369 | 58 | end if | ||
1370 | 59 | call initwave( max_n_states, nwk, wfk ) | ||
1371 | 52 | 60 | ||
1372 | 53 | if (nwk .eq. 0) then | 61 | if (nwk .eq. 0) then |
1373 | 54 | gamma_wavefunctions = .true. | 62 | gamma_wavefunctions = .true. |
1374 | @@ -96,7 +104,7 @@ | |||
1375 | 96 | call die("WFS.BandMin < 1") | 104 | call die("WFS.BandMin < 1") |
1376 | 97 | endif | 105 | endif |
1377 | 98 | if (wfs_band_max > norb) then | 106 | if (wfs_band_max > norb) then |
1379 | 99 | call die("WFS.BandMax > number of orbitals") | 107 | call die("WFS.BandMax > maximum number of states") |
1380 | 100 | endif | 108 | endif |
1381 | 101 | if (wfs_band_max < wfs_band_min) then | 109 | if (wfs_band_max < wfs_band_min) then |
1382 | 102 | call message("WARNING","WFS.BandMax < WFS.BandMin." // | 110 | call message("WARNING","WFS.BandMax < WFS.BandMin." // |
1383 | @@ -126,7 +134,7 @@ | |||
1384 | 126 | C Based on initband routine by J.Soler | 134 | C Based on initband routine by J.Soler |
1385 | 127 | C Written by P. Ordejon, June 2003 | 135 | C Written by P. Ordejon, June 2003 |
1386 | 128 | C **************************** INPUT ********************************** | 136 | C **************************** INPUT ********************************** |
1388 | 129 | C integer norb : Number of orbitals | 137 | C integer norb : Number of orbitals (actually max number of bands) |
1389 | 130 | C *************************** OUTPUT ********************************** | 138 | C *************************** OUTPUT ********************************** |
1390 | 131 | C integer nk : Number k points to compute wavefunctions | 139 | C integer nk : Number k points to compute wavefunctions |
1391 | 132 | C real*8 kpoint(3,maxk) : k point vectors | 140 | C real*8 kpoint(3,maxk) : k point vectors |
1392 | @@ -383,7 +391,7 @@ | |||
1393 | 383 | 391 | ||
1394 | 384 | end subroutine initwave | 392 | end subroutine initwave |
1395 | 385 | 393 | ||
1397 | 386 | subroutine wwave( no, nspin, maxspn, maxo, maxuo, maxnh, | 394 | subroutine wwave( no, spin, maxo, maxuo, maxnh, |
1398 | 387 | . maxk, | 395 | . maxk, |
1399 | 388 | . numh, listhptr, listh, H, S, ef, xij, indxuo, | 396 | . numh, listhptr, listh, H, S, ef, xij, indxuo, |
1400 | 389 | . gamma, nk, kpoint, nuotot, occtol) | 397 | . gamma, nk, kpoint, nuotot, occtol) |
1401 | @@ -391,10 +399,10 @@ | |||
1402 | 391 | C Finds wavefunctions at selected k-points. | 399 | C Finds wavefunctions at selected k-points. |
1403 | 392 | C Written by P. Ordejon, June 2003 | 400 | C Written by P. Ordejon, June 2003 |
1404 | 393 | C from routine 'bands' written by J.M.Soler | 401 | C from routine 'bands' written by J.M.Soler |
1405 | 402 | C Changed to use tSpin, N. Papior, August 2019 | ||
1406 | 394 | C **************************** INPUT ********************************** | 403 | C **************************** INPUT ********************************** |
1407 | 395 | C integer no : Number of basis orbitals | 404 | C integer no : Number of basis orbitals |
1410 | 396 | C integer nspin = h_spin_dim : Number of spin components of H, D | 405 | C tSpin spin : Contains spin information |
1409 | 397 | C integer maxspn = spinor_dim : Second dimension of ek | ||
1411 | 398 | C integer maxo : First dimension of ek | 406 | C integer maxo : First dimension of ek |
1412 | 399 | C integer maxuo : Second dimension of H and S | 407 | C integer maxuo : Second dimension of H and S |
1413 | 400 | C integer maxnh : Maximum number of orbitals interacting | 408 | C integer maxnh : Maximum number of orbitals interacting |
1414 | @@ -406,7 +414,7 @@ | |||
1415 | 406 | C hamiltonian matrix | 414 | C hamiltonian matrix |
1416 | 407 | C integer listh(maxlh) : Nonzero hamiltonian-matrix element | 415 | C integer listh(maxlh) : Nonzero hamiltonian-matrix element |
1417 | 408 | C column indexes for each matrix row | 416 | C column indexes for each matrix row |
1419 | 409 | C real*8 H(maxnh,nspin) : Hamiltonian in sparse form | 417 | C real*8 H(maxnh,spin%H) : Hamiltonian in sparse form |
1420 | 410 | C real*8 S(maxnh) : Overlap in sparse form | 418 | C real*8 S(maxnh) : Overlap in sparse form |
1421 | 411 | C real*8 ef : Fermi energy | 419 | C real*8 ef : Fermi energy |
1422 | 412 | C real*8 xij(3,maxnh) : Vectors between orbital centers (sparse) | 420 | C real*8 xij(3,maxnh) : Vectors between orbital centers (sparse) |
1423 | @@ -438,7 +446,7 @@ | |||
1424 | 438 | use atmfuncs, only : symfio, cnfigfio, labelfis, nofis | 446 | use atmfuncs, only : symfio, cnfigfio, labelfis, nofis |
1425 | 439 | use atomlist, only : iaorb, iphorb | 447 | use atomlist, only : iaorb, iphorb |
1426 | 440 | use siesta_geom, only : isa | 448 | use siesta_geom, only : isa |
1428 | 441 | use m_spin, only : NoMagn, SPpol, NonCol, SpOrb | 449 | use t_spin, only: tSpin |
1429 | 442 | use units, only : eV | 450 | use units, only : eV |
1430 | 443 | 451 | ||
1431 | 444 | #ifdef MPI | 452 | #ifdef MPI |
1432 | @@ -449,12 +457,12 @@ | |||
1433 | 449 | 457 | ||
1434 | 450 | implicit none | 458 | implicit none |
1435 | 451 | 459 | ||
1436 | 460 | type(tSpin), intent(in) :: spin | ||
1437 | 452 | logical, intent(in) :: Gamma | 461 | logical, intent(in) :: Gamma |
1438 | 453 | integer maxk, maxnh, maxo, maxuo, nk, no, | 462 | integer maxk, maxnh, maxo, maxuo, nk, no, |
1439 | 454 | . h_spin_dim, spinor_dim, nspin, maxspn, | ||
1440 | 455 | . nuotot, indxuo(no), listh(maxnh), numh(*), | 463 | . nuotot, indxuo(no), listh(maxnh), numh(*), |
1441 | 456 | . listhptr(*) | 464 | . listhptr(*) |
1443 | 457 | real(dp) ef, H(:,:), kpoint(3,maxk), | 465 | real(dp) ef, H(maxnh,spin%H), kpoint(3,maxk), |
1444 | 458 | . S(maxnh), xij(3,maxnh), occtol | 466 | . S(maxnh), xij(3,maxnh), occtol |
1445 | 459 | 467 | ||
1446 | 460 | external io_assign, io_close, memory | 468 | external io_assign, io_close, memory |
1447 | @@ -480,9 +488,7 @@ | |||
1448 | 480 | data Dnew, Enew, e1, e2, qk, qtot, temp, wk /8*0.d0/ | 488 | data Dnew, Enew, e1, e2, qk, qtot, temp, wk /8*0.d0/ |
1449 | 481 | 489 | ||
1450 | 482 | logical :: SaveParallelOverK | 490 | logical :: SaveParallelOverK |
1454 | 483 | 491 | ||
1452 | 484 | h_spin_dim=size(H,dim=2) | ||
1453 | 485 | |||
1455 | 486 | 492 | ||
1456 | 487 | C Get local number of orbitals | 493 | C Get local number of orbitals |
1457 | 488 | #ifdef MPI | 494 | #ifdef MPI |
1458 | @@ -505,26 +511,17 @@ | |||
1459 | 505 | endif | 511 | endif |
1460 | 506 | 512 | ||
1461 | 507 | C Check spin | 513 | C Check spin |
1462 | 508 | if (h_spin_dim .gt. 2) then | ||
1463 | 509 | if (Node.eq.0) then | ||
1464 | 510 | write(6,'(/,a,/,a)') | ||
1465 | 511 | . 'writewave: WARNING: wavefunctions printed is only ' | ||
1466 | 512 | write(6,'(/,a,/,a)') | ||
1467 | 513 | . ' implemented for nspin = 1 or 2' | ||
1468 | 514 | endif | ||
1469 | 515 | goto 999 | ||
1470 | 516 | endif | ||
1471 | 517 | 514 | ||
1472 | 518 | C Allocate local arrays - only aux is relevant here | 515 | C Allocate local arrays - only aux is relevant here |
1474 | 519 | if ( h_spin_dim >= 4 ) then | 516 | if ( spin%Grid == 4 ) then |
1475 | 520 | nhs = 2 * (2*nuotot) * (2*nuo) | 517 | nhs = 2 * (2*nuotot) * (2*nuo) |
1476 | 521 | else | 518 | else |
1477 | 522 | nhs = 2 * nuotot * nuo | 519 | nhs = 2 * nuotot * nuo |
1478 | 523 | endif | 520 | endif |
1479 | 524 | call allocDenseMatrix(nhs, nhs, nhs) | 521 | call allocDenseMatrix(nhs, nhs, nhs) |
1480 | 525 | 522 | ||
1483 | 526 | allocate(ek(nuotot,maxspn,nk)) | 523 | allocate(ek(nuotot,spin%spinor,nk)) |
1484 | 527 | call memory('A','D',maxspn*nk*nuotot,'writewave') | 524 | call memory('A','D',nuotot*spin%spinor*nk,'writewave') |
1485 | 528 | naux = 2*nuotot*5 | 525 | naux = 2*nuotot*5 |
1486 | 529 | allocate(aux(naux)) | 526 | allocate(aux(naux)) |
1487 | 530 | call memory('A','D',naux,'writewave') | 527 | call memory('A','D',naux,'writewave') |
1488 | @@ -543,12 +540,12 @@ | |||
1489 | 543 | write(6,'(a)') 'writewave: Wave Functions Coefficients' | 540 | write(6,'(a)') 'writewave: Wave Functions Coefficients' |
1490 | 544 | write(6,*) | 541 | write(6,*) |
1491 | 545 | write(6,'(a26,2x,i6)') 'Number of k-points = ', nk | 542 | write(6,'(a26,2x,i6)') 'Number of k-points = ', nk |
1493 | 546 | write(6,'(a26,2x,i6)') 'Number of Spins = ', maxspn | 543 | write(6,'(a26,2x,i6)') 'Number of Spins = ', spin%Grid |
1494 | 547 | write(6,'(a26,2x,i6)') 'Number of basis orbs = ',nuotot | 544 | write(6,'(a26,2x,i6)') 'Number of basis orbs = ',nuotot |
1495 | 548 | write(6,*) | 545 | write(6,*) |
1496 | 549 | endif | 546 | endif |
1497 | 550 | write(iu) nk, gamma | 547 | write(iu) nk, gamma |
1499 | 551 | write(iu) maxspn | 548 | write(iu) spin%Grid ! This will be 1, 2, or 4 |
1500 | 552 | write(iu) nuotot | 549 | write(iu) nuotot |
1501 | 553 | write(iu) (iaorb(j),labelfis(isa(iaorb(j))), | 550 | write(iu) (iaorb(j),labelfis(isa(iaorb(j))), |
1502 | 554 | . iphorb(j), cnfigfio(isa(iaorb(j)),iphorb(j)), | 551 | . iphorb(j), cnfigfio(isa(iaorb(j)),iphorb(j)), |
1503 | @@ -566,9 +563,9 @@ | |||
1504 | 566 | 563 | ||
1505 | 567 | C Call appropriate diagonalization routine | 564 | C Call appropriate diagonalization routine |
1506 | 568 | 565 | ||
1508 | 569 | if (NoMagn .or. SPpol) then | 566 | if ( spin%Grid <= 2 ) then |
1509 | 570 | if (gamma) then | 567 | if (gamma) then |
1511 | 571 | call diagg( h_spin_dim, nuo, maxuo, maxnh, maxnh, | 568 | call diagg( spin%H, nuo, maxuo, maxnh, maxnh, |
1512 | 572 | . maxo, numh, listhptr, listh, numh, listhptr, | 569 | . maxo, numh, listhptr, listh, numh, listhptr, |
1513 | 573 | . listh, H, S, getD, getPSI, | 570 | . listh, H, S, getD, getPSI, |
1514 | 574 | . fixspin, qtot, qs, temp, | 571 | . fixspin, qtot, qs, temp, |
1515 | @@ -588,7 +585,7 @@ | |||
1516 | 588 | call diag_init() | 585 | call diag_init() |
1517 | 589 | end if | 586 | end if |
1518 | 590 | 587 | ||
1520 | 591 | call diagk( h_spin_dim, nuo, no, maxspn, maxnh, maxnh, | 588 | call diagk( spin%H, nuo, no, spin%spinor, maxnh, maxnh, |
1521 | 592 | . maxo, numh, listhptr, listh, numh, listhptr, | 589 | . maxo, numh, listhptr, listh, numh, listhptr, |
1522 | 593 | . listh, H, S, getD, getPSI, | 590 | . listh, H, S, getD, getPSI, |
1523 | 594 | . fixspin, qtot, qs, temp, | 591 | . fixspin, qtot, qs, temp, |
1524 | @@ -602,16 +599,16 @@ | |||
1525 | 602 | 599 | ||
1526 | 603 | endif | 600 | endif |
1527 | 604 | 601 | ||
1529 | 605 | elseif (NonCol) then | 602 | elseif ( spin%NCol) then |
1530 | 606 | if (gamma) then | 603 | if (gamma) then |
1532 | 607 | call diag2g( nuo, no, maxuo, maxnh, maxnh, maxo, numh, | 604 | call diag2g( nuo, no, maxnh, maxnh, maxo, numh, |
1533 | 608 | . listhptr, listh, numh, listhptr, listh, | 605 | . listhptr, listh, numh, listhptr, listh, |
1534 | 609 | . H, S, getD, getPSI, qtot, temp, e1, e2, ek, qk, | 606 | . H, S, getD, getPSI, qtot, temp, e1, e2, ek, qk, |
1535 | 610 | . Dnew, Enew, ef, Entropy, | 607 | . Dnew, Enew, ef, Entropy, |
1536 | 611 | . Haux, Saux, psi, aux, | 608 | . Haux, Saux, psi, aux, |
1537 | 612 | . nuotot, occtol, 1, nuotot ) | 609 | . nuotot, occtol, 1, nuotot ) |
1538 | 613 | else | 610 | else |
1540 | 614 | call diag2k( nuo, no, maxuo, maxnh, maxnh, maxo, numh, | 611 | call diag2k( nuo, no, maxnh, maxnh, maxo, numh, |
1541 | 615 | . listhptr, listh, numh, listhptr, listh, | 612 | . listhptr, listh, numh, listhptr, listh, |
1542 | 616 | . H, S, getD, getPSI, qtot, temp, e1, e2, xij, | 613 | . H, S, getD, getPSI, qtot, temp, e1, e2, xij, |
1543 | 617 | . indxuo, nk, kpoint, wk, ek, qk, Dnew, | 614 | . indxuo, nk, kpoint, wk, ek, qk, Dnew, |
1544 | @@ -619,18 +616,18 @@ | |||
1545 | 619 | . Haux, Saux, psi, Haux, Saux, aux, | 616 | . Haux, Saux, psi, Haux, Saux, aux, |
1546 | 620 | . nuotot, occtol, 1, nuotot ) | 617 | . nuotot, occtol, 1, nuotot ) |
1547 | 621 | endif | 618 | endif |
1549 | 622 | elseif (SpOrb) then | 619 | elseif ( spin%SO ) then |
1550 | 623 | if (gamma) then | 620 | if (gamma) then |
1551 | 624 | call diag3g( nuo, no, maxnh, maxnh, maxo, numh, | 621 | call diag3g( nuo, no, maxnh, maxnh, maxo, numh, |
1552 | 625 | . listhptr, listh, numh, listhptr, listh, | 622 | . listhptr, listh, numh, listhptr, listh, |
1554 | 626 | . H, S, getD, qtot, temp, e1, e2, ek, qk, | 623 | . H, S, getD, getPSI, qtot, temp, e1, e2, ek, qk, |
1555 | 627 | . Dnew, Enew, ef, Entropy, | 624 | . Dnew, Enew, ef, Entropy, |
1556 | 628 | . Haux, Saux, psi, aux, | 625 | . Haux, Saux, psi, aux, |
1557 | 629 | . nuotot, occtol, 1, nuotot ) | 626 | . nuotot, occtol, 1, nuotot ) |
1558 | 630 | else | 627 | else |
1560 | 631 | call diag3k( nuo, no, maxuo, maxnh, maxnh, maxo, numh, | 628 | call diag3k( nuo, no, maxnh, maxnh, maxo, numh, |
1561 | 632 | . listhptr, listh, numh, listhptr, listh, | 629 | . listhptr, listh, numh, listhptr, listh, |
1563 | 633 | . H, S, getD, qtot, temp, e1, e2, xij, | 630 | . H, S, getD, getPsi, qtot, temp, e1, e2, xij, |
1564 | 634 | . indxuo, nk, kpoint, wk, ek, qk, Dnew, | 631 | . indxuo, nk, kpoint, wk, ek, qk, Dnew, |
1565 | 635 | . Enew, ef, Entropy, | 632 | . Enew, ef, Entropy, |
1566 | 636 | . Haux, Saux, psi, Haux, Saux, aux, | 633 | . Haux, Saux, psi, Haux, Saux, aux, |
1567 | @@ -653,15 +650,16 @@ | |||
1568 | 653 | end subroutine wwave | 650 | end subroutine wwave |
1569 | 654 | 651 | ||
1570 | 655 | 652 | ||
1572 | 656 | subroutine writew(nuotot,nuo,ik,k,ispin,eo,psi,gamma) | 653 | subroutine writew(nuotot,nuo,ik,k,ispin,eo,psi, |
1573 | 654 | $ gamma,non_coll,blocksize) | ||
1574 | 657 | 655 | ||
1575 | 658 | use precision | 656 | use precision |
1576 | 659 | use sys | 657 | use sys |
1577 | 660 | use parallel, only : Node, Nodes | 658 | use parallel, only : Node, Nodes |
1578 | 659 | use parallel, only : Module_Blocksize=>BlockSize | ||
1579 | 661 | use parallelsubs, only : GlobalToLocalOrb, WhichNodeOrb | 660 | use parallelsubs, only : GlobalToLocalOrb, WhichNodeOrb |
1580 | 662 | use units, only : eV | 661 | use units, only : eV |
1581 | 663 | use kpoint_grid, only : kweight | 662 | use kpoint_grid, only : kweight |
1582 | 664 | |||
1583 | 665 | #ifdef MPI | 663 | #ifdef MPI |
1584 | 666 | use mpi_siesta | 664 | use mpi_siesta |
1585 | 667 | #endif | 665 | #endif |
1586 | @@ -673,16 +671,17 @@ | |||
1587 | 673 | #endif | 671 | #endif |
1588 | 674 | 672 | ||
1589 | 675 | integer, intent(in) :: nuotot, nuo, ispin, ik | 673 | integer, intent(in) :: nuotot, nuo, ispin, ik |
1591 | 676 | real(dp), intent(in) :: eo(*), psi(*), k(3) | 674 | logical, intent(in) :: non_coll, gamma |
1592 | 675 | real(dp), intent(in) :: eo(*), k(3) | ||
1593 | 676 | real(dp), intent(in) :: psi(:) | ||
1594 | 677 | integer, intent(in) :: blocksize | ||
1595 | 677 | 678 | ||
1596 | 678 | logical gamma | ||
1597 | 679 | 679 | ||
1598 | 680 | C Internal variables ............................................. | 680 | C Internal variables ............................................. |
1599 | 681 | integer BNode, iie, iw, indwf, j, ind, iu | 681 | integer BNode, iie, iw, indwf, j, ind, iu |
1601 | 682 | 682 | integer :: blocksize_saved | |
1602 | 683 | integer number_of_wfns | 683 | integer number_of_wfns |
1603 | 684 | integer, allocatable :: ind_wfn(:) | 684 | integer, allocatable :: ind_wfn(:) |
1604 | 685 | |||
1605 | 686 | real(dp) :: kpoint_weight | 685 | real(dp) :: kpoint_weight |
1606 | 687 | real(SP), dimension(:,:), allocatable :: aux !! NOTE SP | 686 | real(SP), dimension(:,:), allocatable :: aux !! NOTE SP |
1607 | 688 | 687 | ||
1608 | @@ -692,12 +691,17 @@ | |||
1609 | 692 | 691 | ||
1610 | 693 | C Allocate auxiliary arrays | 692 | C Allocate auxiliary arrays |
1611 | 694 | 693 | ||
1615 | 695 | if (gamma) then | 694 | if (non_coll) then |
1616 | 696 | allocate(aux(1,nuotot)) | 695 | allocate(aux(4,nuotot)) |
1617 | 697 | call memory('A','D',nuotot,'writewave') | 696 | call memory('A','D',4*nuotot,'writewave') |
1618 | 698 | else | 697 | else |
1621 | 699 | allocate(aux(2,nuotot)) | 698 | if (gamma) then |
1622 | 700 | call memory('A','D',2*nuotot,'writewave') | 699 | allocate(aux(1,nuotot)) |
1623 | 700 | call memory('A','D',nuotot,'writewave') | ||
1624 | 701 | else | ||
1625 | 702 | allocate(aux(2,nuotot)) | ||
1626 | 703 | call memory('A','D',2*nuotot,'writewave') | ||
1627 | 704 | endif | ||
1628 | 701 | endif | 705 | endif |
1629 | 702 | 706 | ||
1630 | 703 | C Find file name, and open for Node 0 | 707 | C Find file name, and open for Node 0 |
1631 | @@ -733,7 +737,11 @@ | |||
1632 | 733 | if (wwf) then | 737 | if (wwf) then |
1633 | 734 | write(6,*) | 738 | write(6,*) |
1634 | 735 | write(6,'(a22,2x,i6,2x,3f10.6)') 'k-point = ',ik, k(1:3) | 739 | write(6,'(a22,2x,i6,2x,3f10.6)') 'k-point = ',ik, k(1:3) |
1636 | 736 | write(6,'(a22,2x,i6)') 'Spin component = ',ispin | 740 | if (non_coll) then |
1637 | 741 | write(6,'(a22,2x,i6)') 'Spin component (non-collinear)= ',0 | ||
1638 | 742 | else | ||
1639 | 743 | write(6,'(a22,2x,i6)') 'Spin component = ',ispin | ||
1640 | 744 | endif | ||
1641 | 737 | write(6,'(a22,2x,i6)') 'Num. wavefunctions = ',nwflist(ik) | 745 | write(6,'(a22,2x,i6)') 'Num. wavefunctions = ',nwflist(ik) |
1642 | 738 | write(6,'(a)') 'Use readwfsx utility to print ' | 746 | write(6,'(a)') 'Use readwfsx utility to print ' |
1643 | 739 | $ // "wavefunction coefficients from WFSX file" | 747 | $ // "wavefunction coefficients from WFSX file" |
1644 | @@ -748,14 +756,26 @@ | |||
1645 | 748 | write(iu) nwflist(ik) | 756 | write(iu) nwflist(ik) |
1646 | 749 | endif | 757 | endif |
1647 | 750 | 758 | ||
1650 | 751 | C Loop over wavefunctions that should be printed | 759 | ! Loop over wavefunctions that should be stored |
1651 | 752 | 760 | ||
1652 | 761 | ! The effective blocksize to use is passed as an argument. | ||
1653 | 762 | ! Module_blocksize is the variable in the 'parallel' module that | ||
1654 | 763 | ! holds the value that all the helper functions (WhichNodeOrb, | ||
1655 | 764 | ! GetNodeOrb, etc) see. Hence, we must temporarily set | ||
1656 | 765 | ! Module_blocksize to the passed blocksize. | ||
1657 | 766 | |||
1658 | 767 | ! Examples: non-collinear calculations need a wf blocksize double | ||
1659 | 768 | ! the 'orbital' one | ||
1660 | 769 | |||
1661 | 770 | blocksize_saved = Module_blocksize | ||
1662 | 771 | Module_blocksize = blocksize | ||
1663 | 772 | |||
1664 | 753 | if (Node .eq. 0 .and. debug) then | 773 | if (Node .eq. 0 .and. debug) then |
1665 | 754 | print *, " -*- Will print ", nwflist(ik), " wfns." | 774 | print *, " -*- Will print ", nwflist(ik), " wfns." |
1666 | 755 | print *, " -*- ", iwf(ik,1:nwflist(ik)) | 775 | print *, " -*- ", iwf(ik,1:nwflist(ik)) |
1667 | 756 | endif | 776 | endif |
1668 | 757 | do iw = 1,nwflist(ik) | 777 | do iw = 1,nwflist(ik) |
1670 | 758 | indwf = iwf(ik,iw) | 778 | indwf = iwf(ik,iw) |
1671 | 759 | 779 | ||
1672 | 760 | ! Determine which node handles this wavefunction | 780 | ! Determine which node handles this wavefunction |
1673 | 761 | ! Note that the distribution is block cyclic, | 781 | ! Note that the distribution is block cyclic, |
1674 | @@ -770,30 +790,44 @@ | |||
1675 | 770 | 790 | ||
1676 | 771 | if (Node.eq.BNode) then | 791 | if (Node.eq.BNode) then |
1677 | 772 | 792 | ||
1680 | 773 | C Determine the index of the wavefunction in the local node | 793 | ! Determine the index of the wavefunction in the local node |
1679 | 774 | |||
1681 | 775 | call GlobalToLocalOrb( indwf, BNode, Nodes, iie) | 794 | call GlobalToLocalOrb( indwf, BNode, Nodes, iie) |
1682 | 776 | 795 | ||
1703 | 777 | C Save wavefunction in aux array | 796 | ! Save wavefunction in aux array |
1704 | 778 | 797 | ||
1705 | 779 | C psi has different structure in diagk and diagg, so the indexing | 798 | ! Despite being passed as a one-dimensional array, psi has |
1706 | 780 | C must be handled differently | 799 | ! different underlying structures for different cases, so the |
1707 | 781 | 800 | ! indexing must be handled differently | |
1708 | 782 | if (gamma) then | 801 | |
1709 | 783 | do j = 1,nuotot | 802 | if (.not. non_coll) then |
1710 | 784 | ind = j + (iie-1)*nuotot | 803 | if (gamma) then |
1711 | 785 | aux(1,j) = real(psi(ind),kind=sp) | 804 | ! Real functions |
1712 | 786 | enddo | 805 | do j = 1,nuotot |
1713 | 787 | else | 806 | ind = j + (iie-1)*nuotot |
1714 | 788 | do j = 1,nuotot | 807 | aux(1,j) = real(psi(ind),kind=sp) |
1715 | 789 | ind = 1+(j-1)*2+(iie-1)*2*nuotot | 808 | enddo |
1716 | 790 | aux(1,j) = real(psi(ind),kind=sp) | 809 | else |
1717 | 791 | aux(2,j) = real(psi(ind+1),kind=sp) | 810 | ! Complex functions: two reals per orbital coefficient |
1718 | 792 | enddo | 811 | do j = 1,nuotot |
1719 | 793 | endif | 812 | ind = 1+(j-1)*2+(iie-1)*2*nuotot |
1720 | 794 | 813 | aux(1,j) = real(psi(ind),kind=sp) | |
1721 | 795 | endif | 814 | aux(2,j) = real(psi(ind+1),kind=sp) |
1722 | 796 | 815 | enddo | |
1723 | 816 | endif | ||
1724 | 817 | else ! non-collinear case, including SOC | ||
1725 | 818 | ! Each 'orbital' coefficient is actually four reals: complex up/down | ||
1726 | 819 | ! (spinor) | ||
1727 | 820 | do j = 1,nuotot | ||
1728 | 821 | ind = 1 + (j-1)*4 + (iie-1)*4*nuotot | ||
1729 | 822 | aux(1,j) = real(psi(ind),kind=sp) | ||
1730 | 823 | aux(2,j) = real(psi(ind+1),kind=sp) | ||
1731 | 824 | aux(3,j) = real(psi(ind+2),kind=sp) | ||
1732 | 825 | aux(4,j) = real(psi(ind+3),kind=sp) | ||
1733 | 826 | enddo | ||
1734 | 827 | endif ! non-coll or not | ||
1735 | 828 | |||
1736 | 829 | endif ! Node == BNode | ||
1737 | 830 | |||
1738 | 797 | #ifdef MPI | 831 | #ifdef MPI |
1739 | 798 | C Pass the wf to the master node | 832 | C Pass the wf to the master node |
1740 | 799 | if (BNode.ne.0) then | 833 | if (BNode.ne.0) then |
1741 | @@ -815,19 +849,22 @@ | |||
1742 | 815 | C eigenvector is now stored in aux in Node 0, and can be printed | 849 | C eigenvector is now stored in aux in Node 0, and can be printed |
1743 | 816 | 850 | ||
1744 | 817 | if (Node .eq. 0) then | 851 | if (Node .eq. 0) then |
1749 | 818 | write(iu) indwf | 852 | write(iu) indwf |
1750 | 819 | write(iu) eo(indwf)/eV | 853 | write(iu) eo(indwf)/eV |
1751 | 820 | write(iu) (aux(1:,j), j=1,nuotot) | 854 | write(iu) (aux(1:,j), j=1,nuotot) |
1752 | 821 | endif | 855 | endif |
1753 | 822 | 856 | ||
1754 | 823 | enddo | 857 | enddo |
1756 | 824 | 858 | ||
1757 | 825 | C Close output file | 859 | C Close output file |
1758 | 826 | 860 | ||
1759 | 827 | if (Node .eq. 0) then | 861 | if (Node .eq. 0) then |
1760 | 828 | call io_close(iu) | 862 | call io_close(iu) |
1761 | 829 | endif | 863 | endif |
1762 | 830 | 864 | ||
1763 | 865 | ! Restore blocksize value in module | ||
1764 | 866 | Module_blocksize = blocksize_saved | ||
1765 | 867 | |||
1766 | 831 | C Deallocate auxiliary arrays | 868 | C Deallocate auxiliary arrays |
1767 | 832 | 869 | ||
1768 | 833 | call memory('D','D',size(aux),'writewave') | 870 | call memory('D','D',size(aux),'writewave') |
1769 | 834 | 871 | ||
1770 | === added file 'Tests/Pseudos/Bi.psf' | |||
1771 | --- Tests/Pseudos/Bi.psf 1970-01-01 00:00:00 +0000 | |||
1772 | +++ Tests/Pseudos/Bi.psf 2019-08-15 23:47:25 +0000 | |||
1773 | @@ -0,0 +1,3061 @@ | |||
1774 | 1 | Bi pb rel pcec | ||
1775 | 2 | ATM3.3 12-FEB-13 Troullier-Martins | ||
1776 | 3 | 6s 2.00r r= 1.98/6p 3.00r r= 1.98/5d10.00r r= 1.48/5f 0.00r r= 2.47/ | ||
1777 | 4 | 4 3 1216 0.298644840562E-04 0.125000000000E-01 15.0000000000 | ||
1778 | 5 | Radial grid follows | ||
1779 | 6 | 0.375648965487E-06 0.756023013283E-06 0.114118157761E-05 0.153118484027E-05 | ||
1780 | 7 | 0.192609374007E-05 0.232596998233E-05 0.273087604852E-05 0.314087520605E-05 | ||
1781 | 8 | 0.355603151811E-05 0.397640985372E-05 0.440207589786E-05 0.483309616171E-05 | ||
1782 | 9 | 0.526953799306E-05 0.571146958683E-05 0.615895999574E-05 0.661207914108E-05 | ||
1783 | 10 | 0.707089782362E-05 0.753548773473E-05 0.800592146753E-05 0.848227252823E-05 | ||
1784 | 11 | 0.896461534767E-05 0.945302529289E-05 0.994757867894E-05 0.104483527808E-04 | ||
1785 | 12 | 0.109554258454E-04 0.114688771040E-04 0.119887867844E-04 0.125152361234E-04 | ||
1786 | 13 | 0.130483073800E-04 0.135880838476E-04 0.141346498673E-04 0.146880908412E-04 | ||
1787 | 14 | 0.152484932455E-04 0.158159446444E-04 0.163905337031E-04 0.169723502025E-04 | ||
1788 | 15 | 0.175614850526E-04 0.181580303068E-04 0.187620791765E-04 0.193737260458E-04 | ||
1789 | 16 | 0.199930664855E-04 0.206201972689E-04 0.212552163865E-04 0.218982230613E-04 | ||
1790 | 17 | 0.225493177644E-04 0.232086022306E-04 0.238761794746E-04 0.245521538066E-04 | ||
1791 | 18 | 0.252366308489E-04 0.259297175526E-04 0.266315222138E-04 0.273421544909E-04 | ||
1792 | 19 | 0.280617254217E-04 0.287903474405E-04 0.295281343961E-04 0.302752015692E-04 | ||
1793 | 20 | 0.310316656905E-04 0.317976449591E-04 0.325732590608E-04 0.333586291869E-04 | ||
1794 | 21 | 0.341538780531E-04 0.349591299186E-04 0.357745106057E-04 0.366001475192E-04 | ||
1795 | 22 | 0.374361696666E-04 0.382827076782E-04 0.391398938270E-04 0.400078620503E-04 | ||
1796 | 23 | 0.408867479698E-04 0.417766889133E-04 0.426778239358E-04 0.435902938416E-04 | ||
1797 | 24 | 0.445142412058E-04 0.454498103971E-04 0.463971476002E-04 0.473564008384E-04 | ||
1798 | 25 | 0.483277199970E-04 0.493112568465E-04 0.503071650667E-04 0.513156002701E-04 | ||
1799 | 26 | 0.523367200269E-04 0.533706838890E-04 0.544176534155E-04 0.554777921974E-04 | ||
1800 | 27 | 0.565512658836E-04 0.576382422066E-04 0.587388910086E-04 0.598533842682E-04 | ||
1801 | 28 | 0.609818961272E-04 0.621246029180E-04 0.632816831908E-04 0.644533177417E-04 | ||
1802 | 29 | 0.656396896410E-04 0.668409842618E-04 0.680573893087E-04 0.692890948476E-04 | ||
1803 | 30 | 0.705362933350E-04 0.717991796480E-04 0.730779511154E-04 0.743728075476E-04 | ||
1804 | 31 | 0.756839512688E-04 0.770115871477E-04 0.783559226302E-04 0.797171677714E-04 | ||
1805 | 32 | 0.810955352687E-04 0.824912404947E-04 0.839045015313E-04 0.853355392033E-04 | ||
1806 | 33 | 0.867845771134E-04 0.882518416766E-04 0.897375621560E-04 0.912419706984E-04 | ||
1807 | 34 | 0.927653023708E-04 0.943077951968E-04 0.958696901941E-04 0.974512314119E-04 | ||
1808 | 35 | 0.990526659693E-04 0.100674244094E-03 0.102316219160E-03 0.103978847730E-03 | ||
1809 | 36 | 0.105662389593E-03 0.107367107805E-03 0.109093268733E-03 0.110841142093E-03 | ||
1810 | 37 | 0.112611000993E-03 0.114403121978E-03 0.116217785069E-03 0.118055273812E-03 | ||
1811 | 38 | 0.119915875318E-03 0.121799880310E-03 0.123707583168E-03 0.125639281974E-03 | ||
1812 | 39 | 0.127595278559E-03 0.129575878553E-03 0.131581391427E-03 0.133612130549E-03 | ||
1813 | 40 | 0.135668413223E-03 0.137750560750E-03 0.139858898469E-03 0.141993755811E-03 | ||
1814 | 41 | 0.144155466353E-03 0.146344367867E-03 0.148560802372E-03 0.150805116190E-03 | ||
1815 | 42 | 0.153077660002E-03 0.155378788896E-03 0.157708862428E-03 0.160068244677E-03 | ||
1816 | 43 | 0.162457304301E-03 0.164876414596E-03 0.167325953553E-03 0.169806303917E-03 | ||
1817 | 44 | 0.172317853247E-03 0.174860993980E-03 0.177436123484E-03 0.180043644130E-03 | ||
1818 | 45 | 0.182683963349E-03 0.185357493695E-03 0.188064652912E-03 0.190805864001E-03 | ||
1819 | 46 | 0.193581555280E-03 0.196392160458E-03 0.199238118697E-03 0.202119874683E-03 | ||
1820 | 47 | 0.205037878698E-03 0.207992586685E-03 0.210984460323E-03 0.214013967098E-03 | ||
1821 | 48 | 0.217081580378E-03 0.220187779482E-03 0.223333049762E-03 0.226517882671E-03 | ||
1822 | 49 | 0.229742775847E-03 0.233008233185E-03 0.236314764920E-03 0.239662887705E-03 | ||
1823 | 50 | 0.243053124689E-03 0.246486005606E-03 0.249962066848E-03 0.253481851558E-03 | ||
1824 | 51 | 0.257045909710E-03 0.260654798195E-03 0.264309080908E-03 0.268009328839E-03 | ||
1825 | 52 | 0.271756120160E-03 0.275550040314E-03 0.279391682109E-03 0.283281645808E-03 | ||
1826 | 53 | 0.287220539228E-03 0.291208977828E-03 0.295247584809E-03 0.299336991212E-03 | ||
1827 | 54 | 0.303477836016E-03 0.307670766236E-03 0.311916437025E-03 0.316215511778E-03 | ||
1828 | 55 | 0.320568662235E-03 0.324976568584E-03 0.329439919569E-03 0.333959412598E-03 | ||
1829 | 56 | 0.338535753852E-03 0.343169658392E-03 0.347861850275E-03 0.352613062667E-03 | ||
1830 | 57 | 0.357424037954E-03 0.362295527861E-03 0.367228293567E-03 0.372223105827E-03 | ||
1831 | 58 | 0.377280745092E-03 0.382402001627E-03 0.387587675638E-03 0.392838577400E-03 | ||
1832 | 59 | 0.398155527374E-03 0.403539356347E-03 0.408990905551E-03 0.414511026802E-03 | ||
1833 | 60 | 0.420100582631E-03 0.425760446418E-03 0.431491502526E-03 0.437294646446E-03 | ||
1834 | 61 | 0.443170784931E-03 0.449120836139E-03 0.455145729778E-03 0.461246407249E-03 | ||
1835 | 62 | 0.467423821797E-03 0.473678938654E-03 0.480012735195E-03 0.486426201089E-03 | ||
1836 | 63 | 0.492920338453E-03 0.499496162009E-03 0.506154699243E-03 0.512896990565E-03 | ||
1837 | 64 | 0.519724089472E-03 0.526637062711E-03 0.533636990449E-03 0.540724966439E-03 | ||
1838 | 65 | 0.547902098192E-03 0.555169507149E-03 0.562528328857E-03 0.569979713147E-03 | ||
1839 | 66 | 0.577524824313E-03 0.585164841295E-03 0.592900957860E-03 0.600734382792E-03 | ||
1840 | 67 | 0.608666340081E-03 0.616698069109E-03 0.624830824852E-03 0.633065878069E-03 | ||
1841 | 68 | 0.641404515504E-03 0.649848040086E-03 0.658397771132E-03 0.667055044556E-03 | ||
1842 | 69 | 0.675821213075E-03 0.684697646419E-03 0.693685731550E-03 0.702786872874E-03 | ||
1843 | 70 | 0.712002492463E-03 0.721334030277E-03 0.730782944387E-03 0.740350711205E-03 | ||
1844 | 71 | 0.750038825715E-03 0.759848801703E-03 0.769782171999E-03 0.779840488712E-03 | ||
1845 | 72 | 0.790025323474E-03 0.800338267687E-03 0.810780932768E-03 0.821354950407E-03 | ||
1846 | 73 | 0.832061972814E-03 0.842903672983E-03 0.853881744952E-03 0.864997904068E-03 | ||
1847 | 74 | 0.876253887253E-03 0.887651453276E-03 0.899192383032E-03 0.910878479813E-03 | ||
1848 | 75 | 0.922711569596E-03 0.934693501326E-03 0.946826147203E-03 0.959111402979E-03 | ||
1849 | 76 | 0.971551188249E-03 0.984147446755E-03 0.996902146688E-03 0.100981728100E-02 | ||
1850 | 77 | 0.102289486770E-02 0.103613695019E-02 0.104954559757E-02 0.106312290497E-02 | ||
1851 | 78 | 0.107687099388E-02 0.109079201246E-02 0.110488813589E-02 0.111916156673E-02 | ||
1852 | 79 | 0.113361453523E-02 0.114824929969E-02 0.116306814683E-02 0.117807339212E-02 | ||
1853 | 80 | 0.119326738016E-02 0.120865248504E-02 0.122423111072E-02 0.124000569139E-02 | ||
1854 | 81 | 0.125597869185E-02 0.127215260793E-02 0.128852996683E-02 0.130511332754E-02 | ||
1855 | 82 | 0.132190528125E-02 0.133890845174E-02 0.135612549578E-02 0.137355910358E-02 | ||
1856 | 83 | 0.139121199916E-02 0.140908694084E-02 0.142718672161E-02 0.144551416959E-02 | ||
1857 | 84 | 0.146407214849E-02 0.148286355803E-02 0.150189133440E-02 0.152115845074E-02 | ||
1858 | 85 | 0.154066791756E-02 0.156042278327E-02 0.158042613459E-02 0.160068109711E-02 | ||
1859 | 86 | 0.162119083569E-02 0.164195855502E-02 0.166298750010E-02 0.168428095675E-02 | ||
1860 | 87 | 0.170584225211E-02 0.172767475518E-02 0.174978187733E-02 0.177216707284E-02 | ||
1861 | 88 | 0.179483383946E-02 0.181778571889E-02 0.184102629744E-02 0.186455920647E-02 | ||
1862 | 89 | 0.188838812306E-02 0.191251677052E-02 0.193694891900E-02 0.196168838608E-02 | ||
1863 | 90 | 0.198673903735E-02 0.201210478702E-02 0.203778959855E-02 0.206379748523E-02 | ||
1864 | 91 | 0.209013251085E-02 0.211679879032E-02 0.214380049029E-02 0.217114182983E-02 | ||
1865 | 92 | 0.219882708109E-02 0.222686056994E-02 0.225524667668E-02 0.228398983668E-02 | ||
1866 | 93 | 0.231309454112E-02 0.234256533768E-02 0.237240683123E-02 0.240262368455E-02 | ||
1867 | 94 | 0.243322061911E-02 0.246420241572E-02 0.249557391535E-02 0.252734001988E-02 | ||
1868 | 95 | 0.255950569281E-02 0.259207596010E-02 0.262505591092E-02 0.265845069845E-02 | ||
1869 | 96 | 0.269226554070E-02 0.272650572131E-02 0.276117659036E-02 0.279628356527E-02 | ||
1870 | 97 | 0.283183213155E-02 0.286782784376E-02 0.290427632628E-02 0.294118327428E-02 | ||
1871 | 98 | 0.297855445453E-02 0.301639570636E-02 0.305471294255E-02 0.309351215023E-02 | ||
1872 | 99 | 0.313279939187E-02 0.317258080617E-02 0.321286260907E-02 0.325365109467E-02 | ||
1873 | 100 | 0.329495263626E-02 0.333677368729E-02 0.337912078238E-02 0.342200053836E-02 | ||
1874 | 101 | 0.346541965526E-02 0.350938491743E-02 0.355390319452E-02 0.359898144260E-02 | ||
1875 | 102 | 0.364462670523E-02 0.369084611459E-02 0.373764689256E-02 0.378503635184E-02 | ||
1876 | 103 | 0.383302189713E-02 0.388161102629E-02 0.393081133144E-02 0.398063050026E-02 | ||
1877 | 104 | 0.403107631707E-02 0.408215666415E-02 0.413387952290E-02 0.418625297511E-02 | ||
1878 | 105 | 0.423928520426E-02 0.429298449674E-02 0.434735924316E-02 0.440241793970E-02 | ||
1879 | 106 | 0.445816918938E-02 0.451462170345E-02 0.457178430274E-02 0.462966591901E-02 | ||
1880 | 107 | 0.468827559639E-02 0.474762249275E-02 0.480771588117E-02 0.486856515137E-02 | ||
1881 | 108 | 0.493017981117E-02 0.499256948797E-02 0.505574393031E-02 0.511971300930E-02 | ||
1882 | 109 | 0.518448672026E-02 0.525007518420E-02 0.531648864945E-02 0.538373749326E-02 | ||
1883 | 110 | 0.545183222339E-02 0.552078347979E-02 0.559060203622E-02 0.566129880198E-02 | ||
1884 | 111 | 0.573288482358E-02 0.580537128649E-02 0.587876951686E-02 0.595309098331E-02 | ||
1885 | 112 | 0.602834729873E-02 0.610455022206E-02 0.618171166017E-02 0.625984366969E-02 | ||
1886 | 113 | 0.633895845891E-02 0.641906838967E-02 0.650018597931E-02 0.658232390262E-02 | ||
1887 | 114 | 0.666549499382E-02 0.674971224856E-02 0.683498882595E-02 0.692133805065E-02 | ||
1888 | 115 | 0.700877341488E-02 0.709730858060E-02 0.718695738162E-02 0.727773382573E-02 | ||
1889 | 116 | 0.736965209695E-02 0.746272655769E-02 0.755697175102E-02 0.765240240295E-02 | ||
1890 | 117 | 0.774903342471E-02 0.784687991510E-02 0.794595716282E-02 0.804628064890E-02 | ||
1891 | 118 | 0.814786604909E-02 0.825072923632E-02 0.835488628316E-02 0.846035346436E-02 | ||
1892 | 119 | 0.856714725940E-02 0.867528435500E-02 0.878478164783E-02 0.889565624705E-02 | ||
1893 | 120 | 0.900792547704E-02 0.912160688010E-02 0.923671821918E-02 0.935327748066E-02 | ||
1894 | 121 | 0.947130287716E-02 0.959081285039E-02 0.971182607403E-02 0.983436145664E-02 | ||
1895 | 122 | 0.995843814462E-02 0.100840755252E-01 0.102112932295E-01 0.103401111355E-01 | ||
1896 | 123 | 0.104705493713E-01 0.106026283182E-01 0.107363686136E-01 0.108717911549E-01 | ||
1897 | 124 | 0.110089171021E-01 0.111477678813E-01 0.112883651884E-01 0.114307309919E-01 | ||
1898 | 125 | 0.115748875367E-01 0.117208573476E-01 0.118686632327E-01 0.120183282870E-01 | ||
1899 | 126 | 0.121698758960E-01 0.123233297391E-01 0.124787137940E-01 0.126360523398E-01 | ||
1900 | 127 | 0.127953699607E-01 0.129566915507E-01 0.131200423165E-01 0.132854477819E-01 | ||
1901 | 128 | 0.134529337920E-01 0.136225265167E-01 0.137942524554E-01 0.139681384404E-01 | ||
1902 | 129 | 0.141442116418E-01 0.143224995715E-01 0.145030300873E-01 0.146858313974E-01 | ||
1903 | 130 | 0.148709320649E-01 0.150583610122E-01 0.152481475255E-01 0.154403212592E-01 | ||
1904 | 131 | 0.156349122409E-01 0.158319508758E-01 0.160314679516E-01 0.162334946434E-01 | ||
1905 | 132 | 0.164380625180E-01 0.166452035398E-01 0.168549500749E-01 0.170673348966E-01 | ||
1906 | 133 | 0.172823911905E-01 0.175001525595E-01 0.177206530294E-01 0.179439270538E-01 | ||
1907 | 134 | 0.181700095197E-01 0.183989357529E-01 0.186307415236E-01 0.188654630520E-01 | ||
1908 | 135 | 0.191031370137E-01 0.193438005459E-01 0.195874912526E-01 0.198342472111E-01 | ||
1909 | 136 | 0.200841069775E-01 0.203371095928E-01 0.205932945893E-01 0.208527019963E-01 | ||
1910 | 137 | 0.211153723468E-01 0.213813466836E-01 0.216506665657E-01 0.219233740749E-01 | ||
1911 | 138 | 0.221995118222E-01 0.224791229549E-01 0.227622511626E-01 0.230489406848E-01 | ||
1912 | 139 | 0.233392363172E-01 0.236331834192E-01 0.239308279205E-01 0.242322163288E-01 | ||
1913 | 140 | 0.245373957366E-01 0.248464138288E-01 0.251593188901E-01 0.254761598125E-01 | ||
1914 | 141 | 0.257969861031E-01 0.261218478916E-01 0.264507959385E-01 0.267838816424E-01 | ||
1915 | 142 | 0.271211570486E-01 0.274626748573E-01 0.278084884311E-01 0.281586518042E-01 | ||
1916 | 143 | 0.285132196903E-01 0.288722474915E-01 0.292357913064E-01 0.296039079395E-01 | ||
1917 | 144 | 0.299766549099E-01 0.303540904600E-01 0.307362735649E-01 0.311232639414E-01 | ||
1918 | 145 | 0.315151220577E-01 0.319119091422E-01 0.323136871939E-01 0.327205189914E-01 | ||
1919 | 146 | 0.331324681028E-01 0.335495988963E-01 0.339719765491E-01 0.343996670589E-01 | ||
1920 | 147 | 0.348327372530E-01 0.352712547995E-01 0.357152882177E-01 0.361649068888E-01 | ||
1921 | 148 | 0.366201810665E-01 0.370811818885E-01 0.375479813869E-01 0.380206525002E-01 | ||
1922 | 149 | 0.384992690841E-01 0.389839059236E-01 0.394746387441E-01 0.399715442236E-01 | ||
1923 | 150 | 0.404747000046E-01 0.409841847062E-01 0.415000779364E-01 0.420224603046E-01 | ||
1924 | 151 | 0.425514134342E-01 0.430870199750E-01 0.436293636168E-01 0.441785291017E-01 | ||
1925 | 152 | 0.447346022381E-01 0.452976699135E-01 0.458678201084E-01 0.464451419099E-01 | ||
1926 | 153 | 0.470297255257E-01 0.476216622981E-01 0.482210447186E-01 0.488279664418E-01 | ||
1927 | 154 | 0.494425223005E-01 0.500648083202E-01 0.506949217345E-01 0.513329609999E-01 | ||
1928 | 155 | 0.519790258112E-01 0.526332171175E-01 0.532956371374E-01 0.539663893754E-01 | ||
1929 | 156 | 0.546455786380E-01 0.553333110498E-01 0.560296940703E-01 0.567348365110E-01 | ||
1930 | 157 | 0.574488485517E-01 0.581718417582E-01 0.589039290998E-01 0.596452249665E-01 | ||
1931 | 158 | 0.603958451873E-01 0.611559070482E-01 0.619255293104E-01 0.627048322290E-01 | ||
1932 | 159 | 0.634939375715E-01 0.642929686373E-01 0.651020502767E-01 0.659213089102E-01 | ||
1933 | 160 | 0.667508725488E-01 0.675908708135E-01 0.684414349555E-01 0.693026978775E-01 | ||
1934 | 161 | 0.701747941533E-01 0.710578600499E-01 0.719520335481E-01 0.728574543643E-01 | ||
1935 | 162 | 0.737742639724E-01 0.747026056256E-01 0.756426243794E-01 0.765944671136E-01 | ||
1936 | 163 | 0.775582825554E-01 0.785342213031E-01 0.795224358490E-01 0.805230806036E-01 | ||
1937 | 164 | 0.815363119199E-01 0.825622881171E-01 0.836011695063E-01 0.846531184146E-01 | ||
1938 | 165 | 0.857182992113E-01 0.867968783331E-01 0.878890243100E-01 0.889949077922E-01 | ||
1939 | 166 | 0.901147015762E-01 0.912485806321E-01 0.923967221306E-01 0.935593054714E-01 | ||
1940 | 167 | 0.947365123105E-01 0.959285265887E-01 0.971355345607E-01 0.983577248240E-01 | ||
1941 | 168 | 0.995952883483E-01 0.100848418505 0.102117311100 0.103402164398 | ||
1942 | 169 | 0.104703179161 0.106020558675 0.107354508783 0.108705237919 | ||
1943 | 170 | 0.110072957135 0.111457880141 0.112860223334 0.114280205834 | ||
1944 | 171 | 0.115718049514 0.117173979041 0.118648221907 0.120141008466 | ||
1945 | 172 | 0.121652571968 0.123183148598 0.124732977512 0.126302300874 | ||
1946 | 173 | 0.127891363894 0.129500414866 0.131129705208 0.132779489500 | ||
1947 | 174 | 0.134450025523 0.136141574302 0.137854400146 0.139588770687 | ||
1948 | 175 | 0.141344956924 0.143123233264 0.144923877567 0.146747171187 | ||
1949 | 176 | 0.148593399018 0.150462849535 0.152355814846 0.154272590729 | ||
1950 | 177 | 0.156213476684 0.158178775980 0.160168795697 0.162183846781 | ||
1951 | 178 | 0.164224244087 0.166290306432 0.168382356643 0.170500721605 | ||
1952 | 179 | 0.172645732318 0.174817723945 0.177017035863 0.179244011719 | ||
1953 | 180 | 0.181498999484 0.183782351502 0.186094424554 0.188435579904 | ||
1954 | 181 | 0.190806183363 0.193206605343 0.195637220915 0.198098409867 | ||
1955 | 182 | 0.200590556764 0.203114051011 0.205669286908 0.208256663716 | ||
1956 | 183 | 0.210876585717 0.213529462281 0.216215707923 0.218935742377 | ||
1957 | 184 | 0.221689990652 0.224478883105 0.227302855507 0.230162349109 | ||
1958 | 185 | 0.233057810713 0.235989692740 0.238958453303 0.241964556277 | ||
1959 | 186 | 0.245008471372 0.248090674205 0.251211646377 0.254371875547 | ||
1960 | 187 | 0.257571855505 0.260812086257 0.264093074094 0.267415331678 | ||
1961 | 188 | 0.270779378118 0.274185739052 0.277634946733 0.281127540106 | ||
1962 | 189 | 0.284664064895 0.288245073689 0.291871126029 0.295542788493 | ||
1963 | 190 | 0.299260634785 0.303025245827 0.306837209846 0.310697122470 | ||
1964 | 191 | 0.314605586818 0.318563213595 0.322570621189 0.326628435765 | ||
1965 | 192 | 0.330737291365 0.334897830006 0.339110701781 0.343376564959 | ||
1966 | 193 | 0.347696086090 0.352069940109 0.356498810439 0.360983389099 | ||
1967 | 194 | 0.365524376815 0.370122483124 0.374778426491 0.379492934417 | ||
1968 | 195 | 0.384266743551 0.389100599812 0.393995258501 0.398951484416 | ||
1969 | 196 | 0.403970051979 0.409051745350 0.414197358556 0.419407695608 | ||
1970 | 197 | 0.424683570631 0.430025807994 0.435435242430 0.440912719175 | ||
1971 | 198 | 0.446459094095 0.452075233824 0.457762015895 0.463520328878 | ||
1972 | 199 | 0.469351072522 0.475255157892 0.481233507514 0.487287055517 | ||
1973 | 200 | 0.493416747780 0.499623542080 0.505908408242 0.512272328288 | ||
1974 | 201 | 0.518716296594 0.525241320043 0.531848418183 0.538538623387 | ||
1975 | 202 | 0.545312981013 0.552172549568 0.559118400874 0.566151620234 | ||
1976 | 203 | 0.573273306602 0.580484572758 0.587786545476 0.595180365703 | ||
1977 | 204 | 0.602667188740 0.610248184418 0.617924537282 0.625697446779 | ||
1978 | 205 | 0.633568127441 0.641537809079 0.649607736971 0.657779172060 | ||
1979 | 206 | 0.666053391149 0.674431687102 0.682915369045 0.691505762570 | ||
1980 | 207 | 0.700204209943 0.709012070315 0.717930719932 0.726961552352 | ||
1981 | 208 | 0.736105978659 0.745365427689 0.754741346250 0.764235199349 | ||
1982 | 209 | 0.773848470418 0.783582661552 0.793439293738 0.803419907093 | ||
1983 | 210 | 0.813526061110 0.823759334896 0.834121327420 0.844613657765 | ||
1984 | 211 | 0.855237965379 0.865995910331 0.876889173573 0.887919457198 | ||
1985 | 212 | 0.899088484711 0.910398001296 0.921849774087 0.933445592447 | ||
1986 | 213 | 0.945187268246 0.957076636146 0.969115553883 0.981305902564 | ||
1987 | 214 | 0.993649586955 1.00614853578 1.01880470203 1.03162006325 | ||
1988 | 215 | 1.04459662188 1.05773640551 1.07104146728 1.08451388612 | ||
1989 | 216 | 1.09815576714 1.11196924189 1.12595646876 1.14011963329 | ||
1990 | 217 | 1.15446094849 1.16898265524 1.18368702257 1.19857634807 | ||
1991 | 218 | 1.21365295823 1.22891920880 1.24437748517 1.26003020271 | ||
1992 | 219 | 1.27587980720 1.29192877518 1.30817961432 1.32463486385 | ||
1993 | 220 | 1.34129709495 1.35816891111 1.37525294859 1.39255187681 | ||
1994 | 221 | 1.41006839876 1.42780525143 1.44576520624 1.46395106948 | ||
1995 | 222 | 1.48236568271 1.50101192327 1.51989270465 1.53901097703 | ||
1996 | 223 | 1.55836972768 1.57797198143 1.59782080118 1.61791928835 | ||
1997 | 224 | 1.63827058336 1.65887786615 1.67974435665 1.70087331529 | ||
1998 | 225 | 1.72226804351 1.74393188429 1.76586822263 1.78808048615 | ||
1999 | 226 | 1.81057214554 1.83334671519 1.85640775365 1.87975886427 | ||
2000 | 227 | 1.90340369570 1.92734594250 1.95158934569 1.97613769335 | ||
2001 | 228 | 2.00099482121 2.02616461325 2.05165100230 2.07745797066 | ||
2002 | 229 | 2.10358955072 2.13004982559 2.15684292975 2.18397304967 | ||
2003 | 230 | 2.21144442449 2.23926134667 2.26742816266 2.29594927357 | ||
2004 | 231 | 2.32482913590 2.35407226217 2.38368322170 2.41366664124 | ||
2005 | 232 | 2.44402720577 2.47476965919 2.50589880507 2.53741950740 | ||
2006 | 233 | 2.56933669136 2.60165534408 2.63438051540 2.66751731870 | ||
2007 | 234 | 2.70107093167 2.73504659715 2.76944962388 2.80428538742 | ||
2008 | 235 | 2.83955933092 2.87527696601 2.91144387364 2.94806570496 | ||
2009 | 236 | 2.98514818222 3.02269709962 3.06071832426 3.09921779703 | ||
2010 | 237 | 3.13820153355 3.17767562512 3.21764623963 3.25811962258 | ||
2011 | 238 | 3.29910209801 3.34060006953 3.38262002127 3.42516851894 | ||
2012 | 239 | 3.46825221082 3.51187782883 3.55605218957 3.60078219536 | ||
2013 | 240 | 3.64607483536 3.69193718664 3.73837641528 3.78539977751 | ||
2014 | 241 | 3.83301462082 3.88122838514 3.93004860395 3.97948290551 | ||
2015 | 242 | 4.02953901404 4.08022475091 4.13154803587 4.18351688827 | ||
2016 | 243 | 4.23613942837 4.28942387854 4.34337856458 4.39801191703 | ||
2017 | 244 | 4.45333247245 4.50934887480 4.56606987675 4.62350434107 | ||
2018 | 245 | 4.68166124202 4.74054966673 4.80017881664 4.86055800892 | ||
2019 | 246 | 4.92169667795 4.98360437676 5.04629077856 5.10976567822 | ||
2020 | 247 | 5.17403899384 5.23912076824 5.30502117059 5.37175049796 | ||
2021 | 248 | 5.43931917693 5.50773776526 5.57701695349 5.64716756663 | ||
2022 | 249 | 5.71820056586 5.79012705022 5.86295825839 5.93670557037 | ||
2023 | 250 | 6.01138050935 6.08699474343 6.16356008749 6.24108850501 | ||
2024 | 251 | 6.31959210998 6.39908316875 6.47957410194 6.56107748643 | ||
2025 | 252 | 6.64360605730 6.72717270979 6.81179050138 6.89747265375 | ||
2026 | 253 | 6.98423255493 7.07208376132 7.16103999985 7.25111517012 | ||
2027 | 254 | 7.34232334655 7.43467878061 7.52819590302 7.62288932603 | ||
2028 | 255 | 7.71877384566 7.81586444408 7.91417629189 8.01372475051 | ||
2029 | 256 | 8.11452537459 8.21659391444 8.31994631847 8.42459873571 | ||
2030 | 257 | 8.53056751830 8.63786922409 8.74652061919 8.85653868060 | ||
2031 | 258 | 8.96794059886 9.08074378075 9.19496585200 9.31062466004 | ||
2032 | 259 | 9.42773827678 9.54632500149 9.66640336356 9.78799212549 | ||
2033 | 260 | 9.91111028577 10.0357770819 10.1620119932 10.2898347443 | ||
2034 | 261 | 10.4192653076 10.5503239070 10.6830310207 10.8174073843 | ||
2035 | 262 | 10.9534739945 11.0912521120 11.2307632649 11.3720292520 | ||
2036 | 263 | 11.5150721466 11.6599142992 11.8065783418 11.9550871910 | ||
2037 | 264 | 12.1054640515 12.2577324201 12.4119160890 12.5680391497 | ||
2038 | 265 | 12.7261259968 12.8862013316 13.0482901662 13.2124178274 | ||
2039 | 266 | 13.3786099605 13.5468925332 13.7172918401 13.8898345064 | ||
2040 | 267 | 14.0645474923 14.2414580970 14.4205939632 14.6019830812 | ||
2041 | 268 | 14.7856537934 14.9716347988 15.1599551573 15.3506442942 | ||
2042 | 269 | 15.5437320053 15.7392484607 15.9372242104 16.1376901885 | ||
2043 | 270 | 16.3406777181 16.5462185166 16.7543447000 16.9650887886 | ||
2044 | 271 | 17.1784837114 17.3945628120 17.6133598530 17.8349090221 | ||
2045 | 272 | 18.0592449366 18.2864026495 18.5164176548 18.7493258926 | ||
2046 | 273 | 18.9851637554 19.2239680933 19.4657762201 19.7106259186 | ||
2047 | 274 | 19.9585554472 20.2096035454 20.4638094399 20.7212128509 | ||
2048 | 275 | 20.9818539982 21.2457736076 21.5130129171 21.7836136832 | ||
2049 | 276 | 22.0576181879 22.3350692450 22.6160102069 22.9004849709 | ||
2050 | 277 | 23.1885379870 23.4802142641 23.7755593770 24.0746194741 | ||
2051 | 278 | 24.3774412842 24.6840721237 24.9945599044 25.3089531406 | ||
2052 | 279 | 25.6273009569 25.9496530957 26.2760599253 26.6065724474 | ||
2053 | 280 | 26.9412423053 27.2801217917 27.6232638573 27.9707221188 | ||
2054 | 281 | 28.3225508672 28.6788050764 29.0395404119 29.4048132394 | ||
2055 | 282 | 29.7746806335 30.1492003866 30.5284310183 30.9124317841 | ||
2056 | 283 | 31.3012626850 31.6949844765 32.0936586784 32.4973475845 | ||
2057 | 284 | 32.9061142720 33.3200226114 33.7391372768 34.1635237557 | ||
2058 | 285 | 34.5932483594 35.0283782331 35.4689813669 35.9151266059 | ||
2059 | 286 | 36.3668836611 36.8243231206 37.2875164601 37.7565360547 | ||
2060 | 287 | 38.2314551894 38.7123480715 39.1992898414 39.6923565847 | ||
2061 | 288 | 40.1916253442 40.6971741316 41.2090819399 41.7274287558 | ||
2062 | 289 | 42.2522955719 42.7837643999 43.3219182828 43.8668413082 | ||
2063 | 290 | 44.4186186215 44.9773364390 45.5430820614 46.1159438878 | ||
2064 | 291 | 46.6960114289 47.2833753214 47.8781273423 48.4803604225 | ||
2065 | 292 | 49.0901686624 49.7076473457 50.3328929547 50.9660031853 | ||
2066 | 293 | 51.6070769622 52.2562144546 52.9135170915 53.5790875777 | ||
2067 | 294 | 54.2530299100 54.9354493933 55.6264526570 56.3261476718 | ||
2068 | 295 | 57.0346437664 57.7520516448 58.4784834034 59.2140525488 | ||
2069 | 296 | 59.9588740149 60.7130641818 61.4767408931 62.2500234750 | ||
2070 | 297 | 63.0330327543 63.8258910779 64.6287223315 65.4416519592 | ||
2071 | 298 | 66.2648069827 67.0983160219 67.9423093140 68.7969187350 | ||
2072 | 299 | 69.6622778191 70.5385217805 71.4257875341 72.3242137170 | ||
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2502 | 729 | -0.162295676263 -0.164345122247 -0.166420352845 -0.168521692608 | ||
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2516 | 743 | -0.327493570341 -0.331622030528 -0.335802467406 -0.340035536559 | ||
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2519 | 746 | -0.380613984768 -0.385411317285 -0.390269066600 -0.395187995479 | ||
2520 | 747 | -0.400168876392 -0.405212491635 -0.410319633463 -0.415491104213 | ||
2521 | 748 | -0.420727716442 -0.426030293056 -0.431399667445 -0.436836683624 | ||
2522 | 749 | -0.442342196367 -0.447917071353 -0.453562185302 -0.459278426128 | ||
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2524 | 751 | -0.488958412319 -0.495120705975 -0.501360667820 -0.507679280753 | ||
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2526 | 753 | -0.540487403989 -0.547299281235 -0.554197051920 -0.561181804481 | ||
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2528 | 755 | -0.597449381028 -0.604979679101 -0.612604980713 -0.620326491686 | ||
2529 | 756 | -0.628145433422 -0.636063043114 -0.644080573960 -0.652199295382 | ||
2530 | 757 | -0.660420493246 -0.668745470088 -0.677175545343 -0.685712055576 | ||
2531 | 758 | -0.694356354720 -0.703109814309 -0.711973823731 -0.720949790466 | ||
2532 | 759 | -0.730039140342 -0.739243317789 -0.748563786097 -0.758002027682 | ||
2533 | 760 | -0.767559544350 -0.777237857572 -0.787038508760 -0.796963059547 | ||
2534 | 761 | -0.807013092074 -0.817190209278 -0.827496035191 -0.837932215238 | ||
2535 | 762 | -0.848500416544 -0.859202328242 -0.870039661792 -0.881014151299 | ||
2536 | 763 | -0.892127553843 -0.903381649810 -0.914778243232 -0.926319162128 | ||
2537 | 764 | -0.938006258858 -0.949841410476 -0.961826519097 -0.973963512262 | ||
2538 | 765 | -0.986254343317 -0.998700991797 -1.01130546381 -1.02406979244 | ||
2539 | 766 | -1.03699603815 -1.05008628918 -1.06334266201 -1.07676730172 | ||
2540 | 767 | -1.09036238248 -1.10413010797 -1.11807271183 -1.13219245815 | ||
2541 | 768 | -1.14649164188 -1.16097258937 -1.17563765882 -1.19048924079 | ||
2542 | 769 | -1.20552975870 -1.22076166936 -1.23618746347 -1.25180966620 | ||
2543 | 770 | -1.26763083770 -1.28365357365 -1.29988050589 -1.31631430294 | ||
2544 | 771 | -1.33295767061 -1.34981335263 -1.36688413124 -1.38417282784 | ||
2545 | 772 | -1.40168230361 -1.41941546018 -1.43737524033 -1.45556462861 | ||
2546 | 773 | -1.47398665211 -1.49264438111 -1.51154092987 -1.53067945733 | ||
2547 | 774 | -1.55006316788 -1.56969531216 -1.58957918782 -1.60971814036 | ||
2548 | 775 | -1.63011556394 -1.65077490224 -1.67169964932 -1.69289335048 | ||
2549 | 776 | -1.71435960322 -1.73610205810 -1.75812441974 -1.78043044773 | ||
2550 | 777 | -1.80302395767 -1.82590882212 -1.84908897170 -1.87256839606 | ||
2551 | 778 | -1.89635114505 -1.92044132971 -1.94484312351 -1.96956076342 | ||
2552 | 779 | -1.99459855110 -2.01996085413 -2.04565210721 -2.07167681344 | ||
2553 | 780 | -2.09803954555 -2.12474494729 -2.15179773470 -2.17920269753 | ||
2554 | 781 | -2.20696470062 -2.23508868531 -2.26357967093 -2.29244275629 | ||
2555 | 782 | -2.32168312121 -2.35130602804 -2.38131682331 -2.41172093930 | ||
2556 | 783 | -2.44252389574 -2.47373130148 -2.50534885624 -2.53738235233 | ||
2557 | 784 | -2.56983767651 -2.60272081176 -2.63603783923 -2.66979494005 | ||
2558 | 785 | -2.70399839735 -2.73865459822 -2.77377003571 -2.80935131090 | ||
2559 | 786 | -2.84540513495 -2.88193833129 -2.91895783772 -2.95647070865 | ||
2560 | 787 | -2.99448411726 -3.03300535784 -3.07204184804 -3.11160113119 | ||
2561 | 788 | -3.15169087868 -3.19231889232 -3.23349310675 -3.27522159191 | ||
2562 | 789 | -3.31751255544 -3.36037434521 -3.40381545179 -3.44784451097 | ||
2563 | 790 | -3.49247030628 -3.53770177150 -3.58354799326 -3.63001821347 | ||
2564 | 791 | -3.67712183197 -3.72486840895 -3.77326766751 -3.82232949613 | ||
2565 | 792 | -3.87206395109 -3.92248125895 -3.97359181887 -4.02540620495 | ||
2566 | 793 | -4.07793516848 -4.13118964014 -4.18518073209 -4.23991973998 | ||
2567 | 794 | -4.29541814487 -4.35168761496 -4.40874000730 -4.46658736924 | ||
2568 | 795 | -4.52524193977 -4.58471615069 -4.64502262748 -4.70617419008 | ||
2569 | 796 | -4.76818385331 -4.83106482712 -4.89483051643 -4.95949452074 | ||
2570 | 797 | -5.02507063336 -5.09157284027 -5.15901531855 -5.22741243438 | ||
2571 | 798 | -5.29677874055 -5.36712897347 -5.43847804961 -5.51084106131 | ||
2572 | 799 | -5.58423327202 -5.65867011078 -5.73416716597 -5.81074017827 | ||
2573 | 800 | -5.88840503279 -5.96717775028 -6.04707447730 -6.12811147550 | ||
2574 | 801 | -6.21030510965 -6.29367183458 -6.37822818085 -6.46399073910 | ||
2575 | 802 | -6.55097614295 -6.63920105049 -6.72868212411 -6.81943600870 | ||
2576 | 803 | -6.91147930804 -7.00482855941 -7.09950020610 -7.19551056795 | ||
2577 | 804 | -7.29287580964 -7.39161190669 -7.49173460907 -7.59325940222 | ||
2578 | 805 | -7.69620146543 -7.80057562742 -7.90639631901 -8.01367752275 | ||
2579 | 806 | -8.12243271931 -8.23267483065 -8.34441615960 -8.45766832601 | ||
2580 | 807 | -8.57244219906 -8.68874782577 -8.80659435555 -8.92598996058 | ||
2581 | 808 | -9.04694175207 -9.16945569209 -9.29353650104 -9.41918756057 | ||
2582 | 809 | -9.54641081190 -9.67520664950 -9.80557381009 -9.93750925686 | ||
2583 | 810 | -10.0710080591 -10.2060632670 -10.3426657822 -10.4808042232 | ||
2584 | 811 | -10.6204647875 -10.7616311084 -10.9042841091 -11.0484018527 | ||
2585 | 812 | -11.1939593889 -11.3409285989 -11.4892780376 -11.6389727745 | ||
2586 | 813 | -11.7899742343 -11.9422400377 -12.0957238430 -12.2503751910 | ||
2587 | 814 | -12.4061393529 -12.5629571835 -12.7207649812 -12.8794943563 | ||
2588 | 815 | -13.0390721098 -13.1994201243 -13.3604552701 -13.5220893281 | ||
2589 | 816 | -13.6842289332 -13.8467755397 -14.0096254135 -14.1726696535 | ||
2590 | 817 | -14.3357942460 -14.4988801559 -14.6618034591 -14.8244355200 | ||
2591 | 818 | -14.9866432189 -15.1482892329 -15.3092323756 -15.4693279995 | ||
2592 | 819 | -15.6284284640 -15.7863836724 -15.9430416970 -16.0982492953 | ||
2593 | 820 | -16.2518537434 -16.4036985526 -16.5536384383 -16.7015454972 | ||
2594 | 821 | -16.8470786609 -16.9907860453 -17.1304291968 -17.2630082265 | ||
2595 | 822 | -17.3916950955 -17.5186022815 -17.6429800079 -17.7650106218 | ||
2596 | 823 | -17.8846367581 -18.0018241640 -18.1165513928 -18.2287984911 | ||
2597 | 824 | -18.3385538778 -18.4458148854 -18.5505895102 -18.6528979269 | ||
2598 | 825 | -18.7527740015 -18.8502668082 -18.9454421711 -19.0383842437 | ||
2599 | 826 | -19.1291971409 -19.2180066292 -19.3049618876 -19.3902373357 | ||
2600 | 827 | -19.4740345486 -19.5565842523 -19.6381483910 -19.7190222998 | ||
2601 | 828 | -19.7995369524 -19.8800612771 -19.9610045438 -20.0428187832 | ||
2602 | 829 | -20.1260012146 -20.2110966222 -20.2986996275 -20.3894567566 | ||
2603 | 830 | -20.4840681812 -20.5832890169 -20.6879299683 -20.7988571108 | ||
2604 | 831 | -20.9169905638 -21.0433017254 -21.1788087493 -21.3245698477 | ||
2605 | 832 | -21.4816739744 -21.6512284780 -21.8343431398 -22.0321104415 | ||
2606 | 833 | -22.2455796747 -22.4757334352 -22.7234333871 -22.9894274945 | ||
2607 | 834 | -23.2742354596 -23.5781112300 -23.9010755557 -24.2426861525 | ||
2608 | 835 | -24.6020748277 -24.9779155742 -25.3682866811 -25.7706674995 | ||
2609 | 836 | -26.1818737878 -26.5980375239 -27.0146020196 -27.4263499290 | ||
2610 | 837 | -27.8274705686 -28.2116764077 -28.5723789514 -28.9029350281 | ||
2611 | 838 | -29.1969752129 -29.4488270662 -29.6540467726 -29.8100771572 | ||
2612 | 839 | -29.9170421718 -29.9787342448 -30.0037403026 -30.0069047125 | ||
2613 | 840 | -30.0060710840 -30.0053029068 -30.0046205298 -30.0040312326 | ||
2614 | 841 | -30.0035039851 -30.0030426788 -30.0026365663 -30.0022805302 | ||
2615 | 842 | -30.0019688109 -30.0016964272 -30.0014588623 -30.0012520615 | ||
2616 | 843 | -30.0010723889 -30.0007919083 -30.0005824716 -30.0004266961 | ||
2617 | 844 | -30.0003112940 -30.0002261473 -30.0001635825 -30.0001178034 | ||
2618 | 845 | -30.0000844500 -30.0000602557 -30.0000427842 -30.0000302250 | ||
2619 | 846 | -30.0000212399 -30.0000148431 -30.0000103117 -30.0000071190 | ||
2620 | 847 | -30.0000048815 -30.0000033227 -30.0000022433 -30.0000015006 | ||
2621 | 848 | -30.0000009936 -30.0000006497 -30.0000004188 -30.0000002651 | ||
2622 | 849 | -30.0000001639 -30.0000000983 -30.0000000563 -30.0000000300 | ||
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3119 | 1346 | -0.284065422825 -0.287649559697 -0.291278791658 -0.294953686401 | ||
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3126 | 1353 | -0.403482906984 -0.408569724070 -0.413720560314 -0.418936222310 | ||
3127 | 1354 | -0.424217526849 -0.429565301050 -0.434980382490 -0.440463619338 | ||
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3129 | 1356 | -0.468932579322 -0.474843170645 -0.480828162752 -0.486888493582 | ||
3130 | 1357 | -0.493025112948 -0.499238982695 -0.505531076852 -0.511902381789 | ||
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3132 | 1359 | -0.544982475178 -0.551850469929 -0.558804939200 -0.565846973982 | ||
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3134 | 1361 | -0.602409794762 -0.610000921613 -0.617687648864 -0.625471183442 | ||
3135 | 1362 | -0.633352747622 -0.641333579232 -0.649414931850 -0.657598075010 | ||
3136 | 1363 | -0.665884294414 -0.674274892134 -0.682771186838 -0.691374513995 | ||
3137 | 1364 | -0.700086226101 -0.708907692901 -0.717840301615 -0.726885457166 | ||
3138 | 1365 | -0.736044582413 -0.745319118387 -0.754710524529 -0.764220278933 | ||
3139 | 1366 | -0.773849878595 -0.783600839655 -0.793474697657 -0.803473007803 | ||
3140 | 1367 | -0.813597345213 -0.823849305188 -0.834230503482 -0.844742576570 | ||
3141 | 1368 | -0.855387181923 -0.866165998294 -0.877080725994 -0.888133087186 | ||
3142 | 1369 | -0.899324826174 -0.910657709704 -0.922133527259 -0.933754091370 | ||
3143 | 1370 | -0.945521237924 -0.957436826478 -0.969502740582 -0.981720888100 | ||
3144 | 1371 | -0.994093201542 -1.00662163840 -1.01930818148 -1.03215483925 | ||
3145 | 1372 | -1.04516364620 -1.05833666320 -1.07167597782 -1.08518370475 | ||
3146 | 1373 | -1.09886198617 -1.11271299206 -1.12673892067 -1.14094199888 | ||
3147 | 1374 | -1.15532448256 -1.16988865703 -1.18463683744 -1.19957136919 | ||
3148 | 1375 | -1.21469462835 -1.23000902210 -1.24551698915 -1.26122100023 | ||
3149 | 1376 | -1.27712355846 -1.29322719990 -1.30953449395 -1.32604804386 | ||
3150 | 1377 | -1.34277048719 -1.35970449634 -1.37685277899 -1.39421807866 | ||
3151 | 1378 | -1.41180317522 -1.42961088538 -1.44764406326 -1.46590560092 | ||
3152 | 1379 | -1.48439842894 -1.50312551692 -1.52208987414 -1.54129455008 | ||
3153 | 1380 | -1.56074263502 -1.58043726069 -1.60038160084 -1.62057887187 | ||
3154 | 1381 | -1.64103233352 -1.66174528946 -1.68272108798 -1.70396312266 | ||
3155 | 1382 | -1.72547483309 -1.74725970551 -1.76932127357 -1.79166311905 | ||
3156 | 1383 | -1.81428887259 -1.83720221447 -1.86040687535 -1.88390663709 | ||
3157 | 1384 | -1.90770533351 -1.93180685126 -1.95621513059 -1.98093416628 | ||
3158 | 1385 | -2.00596800842 -2.03132076337 -2.05699659461 -2.08299972369 | ||
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3160 | 1387 | -2.21807677509 -2.24613571595 -2.27455321260 -2.30333398659 | ||
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3165 | 1392 | -2.85310812345 -2.88931782407 -2.92599470658 -2.96314508332 | ||
3166 | 1393 | -3.00077536185 -3.03889204675 -3.07750174133 -3.11661114953 | ||
3167 | 1394 | -3.15622707775 -3.19635643675 -3.23700624364 -3.27818362381 | ||
3168 | 1395 | -3.31989581304 -3.36215015954 -3.40495412608 -3.44831529219 | ||
3169 | 1396 | -3.49224135637 -3.53674013835 -3.58181958144 -3.62748775489 | ||
3170 | 1397 | -3.67375285630 -3.72062321413 -3.76810729019 -3.81621368224 | ||
3171 | 1398 | -3.86495112663 -3.91432850098 -3.96435482693 -4.01503927294 | ||
3172 | 1399 | -4.06639115714 -4.11841995025 -4.17113527854 -4.22454692687 | ||
3173 | 1400 | -4.27866484175 -4.33349913451 -4.38906008445 -4.44535814214 | ||
3174 | 1401 | -4.50240393268 -4.56020825910 -4.61878210575 -4.67813664176 | ||
3175 | 1402 | -4.73828322459 -4.79923340358 -4.86099892355 -4.92359172850 | ||
3176 | 1403 | -4.98702396527 -5.05130798733 -5.11645635856 -5.18248185702 | ||
3177 | 1404 | -5.24939747886 -5.31721644217 -5.38595219088 -5.45561839867 | ||
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3179 | 1406 | -5.81840147985 -5.89395094991 -5.97053335710 -6.04816435373 | ||
3180 | 1407 | -6.12685985669 -6.20663605101 -6.28750939347 -6.36949661604 | ||
3181 | 1408 | -6.45261472919 -6.53688102514 -6.62231308086 -6.70892876095 | ||
3182 | 1409 | -6.79674622033 -6.88578390668 -6.97606056264 -7.06759522777 | ||
3183 | 1410 | -7.16040724015 -7.25451623772 -7.34994215921 -7.44670524469 | ||
3184 | 1411 | -7.54482603566 -7.64432537470 -7.74522440459 -7.84754456685 | ||
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3186 | 1413 | -8.38123341249 -8.49254702363 -8.60543995956 -8.71993591499 | ||
3187 | 1414 | -8.83605883610 -8.95383291028 -9.07328255464 -9.19443240308 | ||
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3191 | 1418 | -10.9355916568 -11.0832070878 -11.2329040487 -11.3847073435 | ||
3192 | 1419 | -11.5386414512 -11.6947304676 -11.8529980418 -12.0134673086 | ||
3193 | 1420 | -12.1761608166 -12.3411004512 -12.5083073533 -12.6778018320 | ||
3194 | 1421 | -12.8496032725 -13.0237300383 -13.2001993676 -13.3790272639 | ||
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3390 | 1617 | -0.882149893159E-02 -0.893440233883E-02 -0.904872589612E-02 -0.916448746672E-02 | ||
3391 | 1618 | -0.928170513864E-02 -0.940039722735E-02 -0.952058227876E-02 -0.964227907200E-02 | ||
3392 | 1619 | -0.976550662247E-02 -0.989028418470E-02 -0.100166312555E-01 -0.101445675767E-01 | ||
3393 | 1620 | -0.102741131388E-01 -0.104052881834E-01 -0.105381132070E-01 -0.106726089637E-01 | ||
3394 | 1621 | -0.108087964688E-01 -0.109466970018E-01 -0.110863321100E-01 -0.112277236116E-01 | ||
3395 | 1622 | -0.113708935993E-01 -0.115158644438E-01 -0.116626587971E-01 -0.118112995960E-01 | ||
3396 | 1623 | -0.119618100660E-01 -0.121142137246E-01 -0.122685343853E-01 -0.124247961609E-01 | ||
3397 | 1624 | -0.125830234677E-01 -0.127432410290E-01 -0.129054738791E-01 -0.130697473673E-01 | ||
3398 | 1625 | -0.132360871616E-01 -0.134045192529E-01 -0.135750699591E-01 -0.137477659291E-01 | ||
3399 | 1626 | -0.139226341470E-01 -0.140997019363E-01 -0.142789969641E-01 -0.144605472458E-01 | ||
3400 | 1627 | -0.146443811489E-01 -0.148305273979E-01 -0.150190150784E-01 -0.152098736420E-01 | ||
3401 | 1628 | -0.154031329109E-01 -0.155988230821E-01 -0.157969747326E-01 -0.159976188240E-01 | ||
3402 | 1629 | -0.162007867074E-01 -0.164065101281E-01 -0.166148212310E-01 -0.168257525649E-01 | ||
3403 | 1630 | -0.170393370884E-01 -0.172556081744E-01 -0.174745996158E-01 -0.176963456305E-01 | ||
3404 | 1631 | -0.179208808666E-01 -0.181482404082E-01 -0.183784597809E-01 -0.186115749567E-01 | ||
3405 | 1632 | -0.188476223604E-01 -0.190866388750E-01 -0.193286618472E-01 -0.195737290935E-01 | ||
3406 | 1633 | -0.198218789064E-01 -0.200731500596E-01 -0.203275818147E-01 -0.205852139274E-01 | ||
3407 | 1634 | -0.208460866531E-01 -0.211102407536E-01 -0.213777175037E-01 -0.216485586971E-01 | ||
3408 | 1635 | -0.219228066532E-01 -0.222005042239E-01 -0.224816948000E-01 -0.227664223181E-01 | ||
3409 | 1636 | -0.230547312674E-01 -0.233466666968E-01 -0.236422742218E-01 -0.239416000316E-01 | ||
3410 | 1637 | -0.242446908966E-01 -0.245515941752E-01 -0.248623578217E-01 -0.251770303937E-01 | ||
3411 | 1638 | -0.254956610592E-01 -0.258182996050E-01 -0.261449964440E-01 -0.264758026232E-01 | ||
3412 | 1639 | -0.268107698318E-01 -0.271499504091E-01 -0.274933973526E-01 -0.278411643268E-01 | ||
3413 | 1640 | -0.281933056708E-01 -0.285498764075E-01 -0.289109322517E-01 -0.292765296191E-01 | ||
3414 | 1641 | -0.296467256351E-01 -0.300215781436E-01 -0.304011457159E-01 -0.307854876602E-01 | ||
3415 | 1642 | -0.311746640308E-01 -0.315687356373E-01 -0.319677640540E-01 -0.323718116300E-01 | ||
3416 | 1643 | -0.327809414985E-01 -0.331952175868E-01 -0.336147046265E-01 -0.340394681631E-01 | ||
3417 | 1644 | -0.344695745668E-01 -0.349050910426E-01 -0.353460856408E-01 -0.357926272676E-01 | ||
3418 | 1645 | -0.362447856961E-01 -0.367026315768E-01 -0.371662364491E-01 -0.376356727521E-01 | ||
3419 | 1646 | -0.381110138361E-01 -0.385923339741E-01 -0.390797083734E-01 -0.395732131869E-01 | ||
3420 | 1647 | -0.400729255259E-01 -0.405789234713E-01 -0.410912860863E-01 -0.416100934284E-01 | ||
3421 | 1648 | -0.421354265623E-01 -0.426673675723E-01 -0.432059995751E-01 -0.437514067329E-01 | ||
3422 | 1649 | -0.443036742667E-01 -0.448628884692E-01 -0.454291367186E-01 -0.460025074923E-01 | ||
3423 | 1650 | -0.465830903804E-01 -0.471709761001E-01 -0.477662565095E-01 -0.483690246223E-01 | ||
3424 | 1651 | -0.489793746219E-01 -0.495974018766E-01 -0.502232029543E-01 -0.508568756373E-01 | ||
3425 | 1652 | -0.514985189381E-01 -0.521482331145E-01 -0.528061196853E-01 -0.534722814465E-01 | ||
3426 | 1653 | -0.541468224867E-01 -0.548298482042E-01 -0.555214653227E-01 -0.562217819083E-01 | ||
3427 | 1654 | -0.569309073867E-01 -0.576489525596E-01 -0.583760296226E-01 -0.591122521826E-01 | ||
3428 | 1655 | -0.598577352752E-01 -0.606125953832E-01 -0.613769504545E-01 -0.621509199203E-01 | ||
3429 | 1656 | -0.629346247144E-01 -0.637281872916E-01 -0.645317316468E-01 -0.653453833347E-01 | ||
3430 | 1657 | -0.661692694892E-01 -0.670035188433E-01 -0.678482617491E-01 -0.687036301984E-01 | ||
3431 | 1658 | -0.695697578433E-01 -0.704467800166E-01 -0.713348337538E-01 -0.722340578137E-01 | ||
3432 | 1659 | -0.731445927005E-01 -0.740665806856E-01 -0.750001658299E-01 -0.759454940063E-01 | ||
3433 | 1660 | -0.769027129225E-01 -0.778719721439E-01 -0.788534231173E-01 -0.798472191941E-01 | ||
3434 | 1661 | -0.808535156548E-01 -0.818724697327E-01 -0.829042406388E-01 -0.839489895867E-01 | ||
3435 | 1662 | -0.850068798176E-01 -0.860780766258E-01 -0.871627473845E-01 -0.882610615724E-01 | ||
3436 | 1663 | -0.893731907992E-01 -0.904993088335E-01 -0.916395916292E-01 -0.927942173531E-01 | ||
3437 | 1664 | -0.939633664131E-01 -0.951472214857E-01 -0.963459675452E-01 -0.975597918923E-01 | ||
3438 | 1665 | -0.987888841831E-01 -0.100033436459 -0.101293643177 -0.102569701239 | ||
3439 | 1666 | -0.103861810024 -0.105170171418 -0.106494989846 -0.107836472303 | ||
3440 | 1667 | -0.109194828389 -0.110570270338 -0.111963013055 -0.113373274145 | ||
3441 | 1668 | -0.114801273952 -0.116247235590 -0.117711384977 -0.119193950874 | ||
3442 | 1669 | -0.120695164917 -0.122215261657 -0.123754478592 -0.125313056207 | ||
3443 | 1670 | -0.126891238012 -0.128489270576 -0.130107403572 -0.131745889809 | ||
3444 | 1671 | -0.133404985275 -0.135084949178 -0.136786043983 -0.138508535457 | ||
3445 | 1672 | -0.140252692705 -0.142018788217 -0.143807097909 -0.145617901164 | ||
3446 | 1673 | -0.147451480876 -0.149308123497 -0.151188119079 -0.153091761318 | ||
3447 | 1674 | -0.155019347603 -0.156971179060 -0.158947560598 -0.160948800960 | ||
3448 | 1675 | -0.162975212766 -0.165027112567 -0.167104820888 -0.169208662284 | ||
3449 | 1676 | -0.171338965385 -0.173496062952 -0.175680291923 -0.177891993471 | ||
3450 | 1677 | -0.180131513051 -0.182399200460 -0.184695409884 -0.187020499959 | ||
3451 | 1678 | -0.189374833823 -0.191758779172 -0.194172708320 -0.196616998253 | ||
3452 | 1679 | -0.199092030686 -0.201598192129 -0.204135873937 -0.206705472379 | ||
3453 | 1680 | -0.209307388692 -0.211942029145 -0.214609805106 -0.217311133097 | ||
3454 | 1681 | -0.220046434862 -0.222816137435 -0.225620673198 -0.228460479952 | ||
3455 | 1682 | -0.231336000982 -0.234247685127 -0.237195986844 -0.240181366281 | ||
3456 | 1683 | -0.243204289345 -0.246265227773 -0.249364659202 -0.252503067245 | ||
3457 | 1684 | -0.255680941559 -0.258898777922 -0.262157078306 -0.265456350954 | ||
3458 | 1685 | -0.268797110454 -0.272179877815 -0.275605180550 -0.279073552747 | ||
3459 | 1686 | -0.282585535152 -0.286141675251 -0.289742527344 -0.293388652635 | ||
3460 | 1687 | -0.297080619305 -0.300819002602 -0.304604384922 -0.308437355893 | ||
3461 | 1688 | -0.312318512458 -0.316248458967 -0.320227807255 -0.324257176735 | ||
3462 | 1689 | -0.328337194485 -0.332468495332 -0.336651721947 -0.340887524929 | ||
3463 | 1690 | -0.345176562898 -0.349519502584 -0.353917018918 -0.358369795125 | ||
3464 | 1691 | -0.362878522814 -0.367443902069 -0.372066641545 -0.376747458556 | ||
3465 | 1692 | -0.381487079172 -0.386286238309 -0.391145679825 -0.396066156608 | ||
3466 | 1693 | -0.401048430675 -0.406093273260 -0.411201464909 -0.416373795573 | ||
3467 | 1694 | -0.421611064696 -0.426914081311 -0.432283664127 -0.437720641622 | ||
3468 | 1695 | -0.443225852128 -0.448800143924 -0.454444375318 -0.460159414736 | ||
3469 | 1696 | -0.465946140803 -0.471805442429 -0.477738218884 -0.483745379884 | ||
3470 | 1697 | -0.489827845658 -0.495986547028 -0.502222425477 -0.508536433218 | ||
3471 | 1698 | -0.514929533257 -0.521402699452 -0.527956916574 -0.534593180355 | ||
3472 | 1699 | -0.541312497539 -0.548115885921 -0.555004374387 -0.561979002942 | ||
3473 | 1700 | -0.569040822738 -0.576190896089 -0.583430296483 -0.590760108583 | ||
3474 | 1701 | -0.598181428219 -0.605695362377 -0.613303029167 -0.621005557793 | ||
3475 | 1702 | -0.628804088498 -0.636699772512 -0.644693771970 -0.652787259832 | ||
3476 | 1703 | -0.660981419773 -0.669277446072 -0.677676543470 -0.686179927019 | ||
3477 | 1704 | -0.694788821906 -0.703504463259 -0.712328095930 -0.721260974252 | ||
3478 | 1705 | -0.730304361772 -0.739459530960 -0.748727762884 -0.758110346854 | ||
3479 | 1706 | -0.767608580042 -0.777223767053 -0.786957219472 -0.796810255363 | ||
3480 | 1707 | -0.806784198730 -0.816880378933 -0.827100130054 -0.837444790216 | ||
3481 | 1708 | -0.847915700845 -0.858514205879 -0.869241650912 -0.880099382281 | ||
3482 | 1709 | -0.891088746074 -0.902211087076 -0.913467747636 -0.924860066446 | ||
3483 | 1710 | -0.936389377247 -0.948057007430 -0.959864276552 -0.971812494738 | ||
3484 | 1711 | -0.983902960990 -0.996136961367 -1.00851576705 -1.02104063227 | ||
3485 | 1712 | -1.03371279214 -1.04653346028 -1.05950382631 -1.07262505324 | ||
3486 | 1713 | -1.08589827462 -1.09932459155 -1.11290506945 -1.12664073471 | ||
3487 | 1714 | -1.14053257109 -1.15458151587 -1.16878845581 -1.18315422283 | ||
3488 | 1715 | -1.19767958949 -1.21236526411 -1.22721188566 -1.24222001834 | ||
3489 | 1716 | -1.25739014584 -1.27272266526 -1.28821788066 -1.30387599629 | ||
3490 | 1717 | -1.31969710938 -1.33568120255 -1.35182813582 -1.36813763807 | ||
3491 | 1718 | -1.38460929820 -1.40124255561 -1.41803669032 -1.43499081249 | ||
3492 | 1719 | -1.45210385133 -1.46937454356 -1.48680142110 -1.50438279824 | ||
3493 | 1720 | -1.52211675811 -1.54000113844 -1.55803351662 -1.57621119404 | ||
3494 | 1721 | -1.59453117958 -1.61299017242 -1.63158454388 -1.65031031851 | ||
3495 | 1722 | -1.66916315423 -1.68813832160 -1.70723068213 -1.72643466557 | ||
3496 | 1723 | -1.74574424632 -1.76515291870 -1.78465367127 -1.80423896002 | ||
3497 | 1724 | -1.82390068051 -1.84363013892 -1.86341802195 -1.88325436559 | ||
3498 | 1725 | -1.90312852284 -1.92302913017 -1.94294407291 -1.96286044952 | ||
3499 | 1726 | -1.98276453471 -2.00264174147 -2.02247658201 -2.04225262769 | ||
3500 | 1727 | -2.06195246789 -2.08155766801 -2.10104872652 -2.12040503118 | ||
3501 | 1728 | -2.13960481460 -2.15862510907 -2.17744170096 -2.19602908462 | ||
3502 | 1729 | -2.21436041613 -2.23240746685 -2.25014057713 -2.26752861027 | ||
3503 | 1730 | -2.28453890691 -2.30113724032 -2.31728777247 -2.33295301155 | ||
3504 | 1731 | -2.34809377101 -2.36266913050 -2.37663639915 -2.38995108146 | ||
3505 | 1732 | -2.40256684631 -2.41443549945 -2.42550696006 -2.43572924166 | ||
3506 | 1733 | -2.44504843812 -2.45340871516 -2.46075230803 -2.46701952575 | ||
3507 | 1734 | -2.47214876284 -2.47607651884 -2.47873742655 -2.48006428937 | ||
3508 | 1735 | -2.47998812874 -2.47843824196 -2.47534227150 -2.47062628603 | ||
3509 | 1736 | -2.46421487419 -2.45603125156 -2.44599738151 -2.43403411047 | ||
3510 | 1737 | -2.42006131841 -2.40399808474 -2.38576287046 -2.36527371686 | ||
3511 | 1738 | -2.34244846125 -2.31720497008 -2.28946138994 -2.25913641663 | ||
3512 | 1739 | -2.22614958276 -2.19042156412 -2.15187450531 -2.11043236490 | ||
3513 | 1740 | -2.06602128074 -2.01856995605 -1.96801006698 -1.91427669297 | ||
3514 | 1741 | -1.85730877096 -1.79704957552 -1.73344722698 -1.66645523046 | ||
3515 | 1742 | -1.59603304937 -1.52214671769 -1.44476949639 -1.36388258025 | ||
3516 | 1743 | -1.27947586278 -1.19154876787 -1.10011115858 -1.00518433459 | ||
3517 | 1744 | -0.906802131585 -0.805012137044 -0.699877038453 -0.591476120977 | ||
3518 | 1745 | -0.479906932489 -0.365287134221 -0.247756554988 -0.127479465837 | ||
3519 | 1746 | -0.464708969260E-02 0.120519642990 0.247767086939 0.376805624821 | ||
3520 | 1747 | 0.507306171571 0.638896464422 0.771157178646 0.903617928520 | ||
3521 | 1748 | 1.03575323651 1.16697858143 1.29664666852 1.42404410100 | ||
3522 | 1749 | 1.54838867364 1.66882755324 1.78443665842 1.89422159960 | ||
3523 | 1750 | 1.99712058843 2.09200977015 2.17771147055 2.25300587567 | ||
3524 | 1751 | 2.31664667197 2.36738116160 2.40397532331 2.42524420634 | ||
3525 | 1752 | 2.43008791359 2.41753324114 2.38678078515 2.33725699450 | ||
3526 | 1753 | 2.26867023255 2.18106940753 2.07490314005 1.95107676011 | ||
3527 | 1754 | 1.81100367765 1.65664686656 1.49054536911 1.31581989683 | ||
3528 | 1755 | 1.13615081212 0.955721055995 0.779115966110 0.611171406297 | ||
3529 | 1756 | 0.456761163819 0.320514059200 0.206450463486 0.117526627198 | ||
3530 | 1757 | 0.550729766924E-01 0.181088247083E-01 0.251029086208E-02 0.418293836901E-06 | ||
3531 | 1758 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3532 | 1759 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3533 | 1760 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3534 | 1761 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3535 | 1762 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3536 | 1763 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3537 | 1764 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3538 | 1765 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3539 | 1766 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3540 | 1767 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3541 | 1768 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3542 | 1769 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3543 | 1770 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3544 | 1771 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3545 | 1772 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3546 | 1773 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3547 | 1774 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3548 | 1775 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3549 | 1776 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3550 | 1777 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3551 | 1778 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3552 | 1779 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3553 | 1780 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3554 | 1781 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3555 | 1782 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3556 | 1783 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3557 | 1784 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3558 | 1785 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3559 | 1786 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3560 | 1787 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3561 | 1788 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3562 | 1789 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3563 | 1790 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3564 | 1791 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3565 | 1792 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3566 | 1793 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3567 | 1794 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3568 | 1795 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3569 | 1796 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3570 | 1797 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3571 | 1798 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3572 | 1799 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3573 | 1800 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3574 | 1801 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3575 | 1802 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3576 | 1803 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3577 | 1804 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3578 | 1805 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3579 | 1806 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3580 | 1807 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3581 | 1808 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3582 | 1809 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3583 | 1810 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3584 | 1811 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3585 | 1812 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3586 | 1813 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3587 | 1814 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3588 | 1815 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3589 | 1816 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3590 | 1817 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3591 | 1818 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3592 | 1819 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3593 | 1820 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3594 | 1821 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3595 | 1822 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3596 | 1823 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3597 | 1824 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3598 | 1825 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3599 | 1826 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3600 | 1827 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3601 | 1828 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3602 | 1829 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3603 | 1830 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3604 | 1831 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3605 | 1832 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3606 | 1833 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3607 | 1834 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3608 | 1835 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3609 | 1836 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3610 | 1837 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3611 | 1838 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3612 | 1839 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3613 | 1840 | Up Pseudopotential follows (l on next line) | ||
3614 | 1841 | 2 | ||
3615 | 1842 | 0.228378855447E-06 0.459630363260E-06 0.693790656957E-06 0.930896324562E-06 | ||
3616 | 1843 | 0.117098441432E-05 0.141409244047E-05 0.166025838916E-05 0.190952072430E-05 | ||
3617 | 1844 | 0.216191839364E-05 0.241749083484E-05 0.267627798160E-05 0.293832026995E-05 | ||
3618 | 1845 | 0.320365864452E-05 0.347233456498E-05 0.374439001248E-05 0.401986749625E-05 | ||
3619 | 1846 | 0.429881006020E-05 0.458126128967E-05 0.486726531824E-05 0.515686683463E-05 | ||
3620 | 1847 | 0.545011108966E-05 0.574704390334E-05 0.604771167203E-05 0.635216137567E-05 | ||
3621 | 1848 | 0.666044058516E-05 0.697259746975E-05 0.728868080458E-05 0.760873997832E-05 | ||
3622 | 1849 | 0.793282500087E-05 0.826098651117E-05 0.859327578513E-05 0.892974474361E-05 | ||
3623 | 1850 | 0.927044596059E-05 0.961543267131E-05 0.996475878065E-05 0.103184788715E-04 | ||
3624 | 1851 | 0.106766482134E-04 0.110393227711E-04 0.114065592130E-04 0.117784149208E-04 | ||
3625 | 1852 | 0.121549479975E-04 0.125362172773E-04 0.129222823343E-04 0.133132034919E-04 | ||
3626 | 1853 | 0.137090418323E-04 0.141098592061E-04 0.145157182418E-04 0.149266823558E-04 | ||
3627 | 1854 | 0.153428157619E-04 0.157641834819E-04 0.161908513553E-04 0.166228860500E-04 | ||
3628 | 1855 | 0.170603550721E-04 0.175033267770E-04 0.179518703802E-04 0.184060559672E-04 | ||
3629 | 1856 | 0.188659545057E-04 0.193316378557E-04 0.198031787811E-04 0.202806509612E-04 | ||
3630 | 1857 | 0.207641290020E-04 0.212536884479E-04 0.217494057935E-04 0.222513584958E-04 | ||
3631 | 1858 | 0.227596249858E-04 0.232742846812E-04 0.237954179986E-04 0.243231063663E-04 | ||
3632 | 1859 | 0.248574322365E-04 0.253984790987E-04 0.259463314927E-04 0.265010750215E-04 | ||
3633 | 1860 | 0.270627963649E-04 0.276315832929E-04 0.282075246798E-04 0.287907105175E-04 | ||
3634 | 1861 | 0.293812319301E-04 0.299791811875E-04 0.305846517208E-04 0.311977381358E-04 | ||
3635 | 1862 | 0.318185362286E-04 0.324471430000E-04 0.330836566714E-04 0.337281766990E-04 | ||
3636 | 1863 | 0.343808037906E-04 0.350416399205E-04 0.357107883456E-04 0.363883536217E-04 | ||
3637 | 1864 | 0.370744416198E-04 0.377691595426E-04 0.384726159411E-04 0.391849207318E-04 | ||
3638 | 1865 | 0.399061852138E-04 0.406365220861E-04 0.413760454654E-04 0.421248709037E-04 | ||
3639 | 1866 | 0.428831154064E-04 0.436508974509E-04 0.444283370047E-04 0.452155555441E-04 | ||
3640 | 1867 | 0.460126760739E-04 0.468198231456E-04 0.476371228776E-04 0.484647029747E-04 | ||
3641 | 1868 | 0.493026927480E-04 0.501512231350E-04 0.510104267203E-04 0.518804377563E-04 | ||
3642 | 1869 | 0.527613921840E-04 0.536534276543E-04 0.545566835494E-04 0.554713010051E-04 | ||
3643 | 1870 | 0.563974229322E-04 0.573351940390E-04 0.582847608542E-04 0.592462717496E-04 | ||
3644 | 1871 | 0.602198769632E-04 0.612057286228E-04 0.622039807698E-04 0.632147893830E-04 | ||
3645 | 1872 | 0.642383124033E-04 0.652747097584E-04 0.663241433874E-04 0.673867772664E-04 | ||
3646 | 1873 | 0.684627774341E-04 0.695523120179E-04 0.706555512596E-04 0.717726675426E-04 | ||
3647 | 1874 | 0.729038354187E-04 0.740492316351E-04 0.752090351623E-04 0.763834272219E-04 | ||
3648 | 1875 | 0.775725913152E-04 0.787767132514E-04 0.799959811770E-04 0.812305856051E-04 | ||
3649 | 1876 | 0.824807194452E-04 0.837465780333E-04 0.850283591622E-04 0.863262631129E-04 | ||
3650 | 1877 | 0.876404926856E-04 0.889712532313E-04 0.903187526840E-04 0.916832015933E-04 | ||
3651 | 1878 | 0.930648131571E-04 0.944638032550E-04 0.958803904820E-04 0.973147961828E-04 | ||
3652 | 1879 | 0.987672444863E-04 0.100237962340E-03 0.101727179548E-03 0.103235128801E-03 | ||
3653 | 1880 | 0.104762045722E-03 0.106308168893E-03 0.107873739899E-03 0.109459003364E-03 | ||
3654 | 1881 | 0.111064206989E-03 0.112689601590E-03 0.114335441138E-03 0.116001982799E-03 | ||
3655 | 1882 | 0.117689486974E-03 0.119398217338E-03 0.121128440884E-03 0.122880427964E-03 | ||
3656 | 1883 | 0.124654452328E-03 0.126450791171E-03 0.128269725176E-03 0.130111538553E-03 | ||
3657 | 1884 | 0.131976519091E-03 0.133864958197E-03 0.135777150942E-03 0.137713396111E-03 | ||
3658 | 1885 | 0.139673996246E-03 0.141659257694E-03 0.143669490658E-03 0.145705009239E-03 | ||
3659 | 1886 | 0.147766131493E-03 0.149853179473E-03 0.151966479284E-03 0.154106361135E-03 | ||
3660 | 1887 | 0.156273159386E-03 0.158467212604E-03 0.160688863614E-03 0.162938459554E-03 | ||
3661 | 1888 | 0.165216351927E-03 0.167522896659E-03 0.169858454152E-03 0.172223389341E-03 | ||
3662 | 1889 | 0.174618071754E-03 0.177042875563E-03 0.179498179649E-03 0.181984367659E-03 | ||
3663 | 1890 | 0.184501828064E-03 0.187050954223E-03 0.189632144442E-03 0.192245802037E-03 | ||
3664 | 1891 | 0.194892335397E-03 0.197572158049E-03 0.200285688720E-03 0.203033351405E-03 | ||
3665 | 1892 | 0.205815575433E-03 0.208632795530E-03 0.211485451894E-03 0.214373990257E-03 | ||
3666 | 1893 | 0.217298861961E-03 0.220260524021E-03 0.223259439204E-03 0.226296076097E-03 | ||
3667 | 1894 | 0.229370909179E-03 0.232484418901E-03 0.235637091753E-03 0.238829420349E-03 | ||
3668 | 1895 | 0.242061903494E-03 0.245335046273E-03 0.248649360119E-03 0.252005362901E-03 | ||
3669 | 1896 | 0.255403579002E-03 0.258844539399E-03 0.262328781750E-03 0.265856850474E-03 | ||
3670 | 1897 | 0.269429296840E-03 0.273046679050E-03 0.276709562326E-03 0.280418519002E-03 | ||
3671 | 1898 | 0.284174128610E-03 0.287976977971E-03 0.291827661289E-03 0.295726780240E-03 | ||
3672 | 1899 | 0.299674944070E-03 0.303672769687E-03 0.307720881760E-03 0.311819912815E-03 | ||
3673 | 1900 | 0.315970503333E-03 0.320173301853E-03 0.324428965070E-03 0.328738157941E-03 | ||
3674 | 1901 | 0.333101553786E-03 0.337519834394E-03 0.341993690130E-03 0.346523820044E-03 | ||
3675 | 1902 | 0.351110931978E-03 0.355755742677E-03 0.360458977902E-03 0.365221372543E-03 | ||
3676 | 1903 | 0.370043670734E-03 0.374926625970E-03 0.379871001222E-03 0.384877569058E-03 | ||
3677 | 1904 | 0.389947111764E-03 0.395080421469E-03 0.400278300260E-03 0.405541560318E-03 | ||
3678 | 1905 | 0.410871024038E-03 0.416267524159E-03 0.421731903895E-03 0.427265017066E-03 | ||
3679 | 1906 | 0.432867728234E-03 0.438540912832E-03 0.444285457309E-03 0.450102259259E-03 | ||
3680 | 1907 | 0.455992227571E-03 0.461956282564E-03 0.467995356133E-03 0.474110391897E-03 | ||
3681 | 1908 | 0.480302345342E-03 0.486572183973E-03 0.492920887465E-03 0.499349447817E-03 | ||
3682 | 1909 | 0.505858869504E-03 0.512450169636E-03 0.519124378117E-03 0.525882537806E-03 | ||
3683 | 1910 | 0.532725704679E-03 0.539654947995E-03 0.546671350463E-03 0.553776008409E-03 | ||
3684 | 1911 | 0.560970031950E-03 0.568254545168E-03 0.575630686283E-03 0.583099607831E-03 | ||
3685 | 1912 | 0.590662476846E-03 0.598320475044E-03 0.606074799000E-03 0.613926660345E-03 | ||
3686 | 1913 | 0.621877285947E-03 0.629927918108E-03 0.638079814755E-03 0.646334249639E-03 | ||
3687 | 1914 | 0.654692512533E-03 0.663155909431E-03 0.671725762757E-03 0.680403411567E-03 | ||
3688 | 1915 | 0.689190211763E-03 0.698087536299E-03 0.707096775401E-03 0.716219336780E-03 | ||
3689 | 1916 | 0.725456645856E-03 0.734810145976E-03 0.744281298644E-03 0.753871583746E-03 | ||
3690 | 1917 | 0.763582499785E-03 0.773415564111E-03 0.783372313160E-03 0.793454302695E-03 | ||
3691 | 1918 | 0.803663108046E-03 0.814000324361E-03 0.824467566850E-03 0.835066471041E-03 | ||
3692 | 1919 | 0.845798693035E-03 0.856665909764E-03 0.867669819251E-03 0.878812140880E-03 | ||
3693 | 1920 | 0.890094615663E-03 0.901519006507E-03 0.913087098498E-03 0.924800699174E-03 | ||
3694 | 1921 | 0.936661638807E-03 0.948671770696E-03 0.960832971446E-03 0.973147141270E-03 | ||
3695 | 1922 | 0.985616204283E-03 0.998242108801E-03 0.101102682765E-02 0.102397235846E-02 | ||
3696 | 1923 | 0.103708072400E-02 0.105035397249E-02 0.106379417788E-02 0.107740344025E-02 | ||
3697 | 1924 | 0.109118388607E-02 0.110513766856E-02 0.111926696802E-02 0.113357399219E-02 | ||
3698 | 1925 | 0.114806097657E-02 0.116273018478E-02 0.117758390892E-02 0.119262446991E-02 | ||
3699 | 1926 | 0.120785421786E-02 0.122327553246E-02 0.123889082332E-02 0.125470253036E-02 | ||
3700 | 1927 | 0.127071312418E-02 0.128692510649E-02 0.130334101043E-02 0.131996340102E-02 | ||
3701 | 1928 | 0.133679487555E-02 0.135383806396E-02 0.137109562929E-02 0.138857026807E-02 | ||
3702 | 1929 | 0.140626471074E-02 0.142418172211E-02 0.144232410174E-02 0.146069468440E-02 | ||
3703 | 1930 | 0.147929634055E-02 0.149813197673E-02 0.151720453605E-02 0.153651699863E-02 | ||
3704 | 1931 | 0.155607238208E-02 0.157587374198E-02 0.159592417232E-02 0.161622680603E-02 | ||
3705 | 1932 | 0.163678481543E-02 0.165760141275E-02 0.167867985063E-02 0.170002342263E-02 | ||
3706 | 1933 | 0.172163546370E-02 0.174351935079E-02 0.176567850329E-02 0.178811638361E-02 | ||
3707 | 1934 | 0.181083649773E-02 0.183384239569E-02 0.185713767223E-02 0.188072596727E-02 | ||
3708 | 1935 | 0.190461096654E-02 0.192879640211E-02 0.195328605301E-02 0.197808374579E-02 | ||
3709 | 1936 | 0.200319335515E-02 0.202861880451E-02 0.205436406664E-02 0.208043316431E-02 | ||
3710 | 1937 | 0.210683017086E-02 0.213355921087E-02 0.216062446082E-02 0.218803014969E-02 | ||
3711 | 1938 | 0.221578055969E-02 0.224388002687E-02 0.227233294184E-02 0.230114375041E-02 | ||
3712 | 1939 | 0.233031695434E-02 0.235985711199E-02 0.238976883908E-02 0.242005680938E-02 | ||
3713 | 1940 | 0.245072575543E-02 0.248178046933E-02 0.251322580344E-02 0.254506667114E-02 | ||
3714 | 1941 | 0.257730804766E-02 0.260995497075E-02 0.264301254158E-02 0.267648592545E-02 | ||
3715 | 1942 | 0.271038035265E-02 0.274470111924E-02 0.277945358792E-02 0.281464318884E-02 | ||
3716 | 1943 | 0.285027542043E-02 0.288635585030E-02 0.292289011610E-02 0.295988392637E-02 | ||
3717 | 1944 | 0.299734306148E-02 0.303527337448E-02 0.307368079207E-02 0.311257131547E-02 | ||
3718 | 1945 | 0.315195102142E-02 0.319182606307E-02 0.323220267097E-02 0.327308715405E-02 | ||
3719 | 1946 | 0.331448590060E-02 0.335640537924E-02 0.339885213997E-02 0.344183281520E-02 | ||
3720 | 1947 | 0.348535412073E-02 0.352942285685E-02 0.357404590939E-02 0.361923025080E-02 | ||
3721 | 1948 | 0.366498294120E-02 0.371131112956E-02 0.375822205473E-02 0.380572304664E-02 | ||
3722 | 1949 | 0.385382152742E-02 0.390252501254E-02 0.395184111203E-02 0.400177753160E-02 | ||
3723 | 1950 | 0.405234207394E-02 0.410354263983E-02 0.415538722948E-02 0.420788394369E-02 | ||
3724 | 1951 | 0.426104098517E-02 0.431486665982E-02 0.436936937799E-02 0.442455765585E-02 | ||
3725 | 1952 | 0.448044011665E-02 0.453702549214E-02 0.459432262390E-02 0.465234046468E-02 | ||
3726 | 1953 | 0.471108807991E-02 0.477057464899E-02 0.483080946681E-02 0.489180194516E-02 | ||
3727 | 1954 | 0.495356161424E-02 0.501609812410E-02 0.507942124617E-02 0.514354087482E-02 | ||
3728 | 1955 | 0.520846702883E-02 0.527420985303E-02 0.534077961985E-02 0.540818673093E-02 | ||
3729 | 1956 | 0.547644171874E-02 0.554555524823E-02 0.561553811851E-02 0.568640126451E-02 | ||
3730 | 1957 | 0.575815575871E-02 0.583081281285E-02 0.590438377972E-02 0.597888015489E-02 | ||
3731 | 1958 | 0.605431357853E-02 0.613069583721E-02 0.620803886578E-02 0.628635474919E-02 | ||
3732 | 1959 | 0.636565572440E-02 0.644595418230E-02 0.652726266961E-02 0.660959389090E-02 | ||
3733 | 1960 | 0.669296071051E-02 0.677737615461E-02 0.686285341319E-02 0.694940584219E-02 | ||
3734 | 1961 | 0.703704696549E-02 0.712579047711E-02 0.721565024330E-02 0.730664030474E-02 | ||
3735 | 1962 | 0.739877487867E-02 0.749206836121E-02 0.758653532951E-02 0.768219054409E-02 | ||
3736 | 1963 | 0.777904895114E-02 0.787712568481E-02 0.797643606964E-02 0.807699562289E-02 | ||
3737 | 1964 | 0.817882005702E-02 0.828192528209E-02 0.838632740830E-02 0.849204274846E-02 | ||
3738 | 1965 | 0.859908782057E-02 0.870747935038E-02 0.881723427403E-02 0.892836974063E-02 | ||
3739 | 1966 | 0.904090311504E-02 0.915485198049E-02 0.927023414137E-02 0.938706762600E-02 | ||
3740 | 1967 | 0.950537068946E-02 0.962516181641E-02 0.974645972402E-02 0.986928336485E-02 | ||
3741 | 1968 | 0.999365192983E-02 0.101195848513E-01 0.102471018058E-01 0.103762227177E-01 | ||
3742 | 1969 | 0.105069677617E-01 0.106393573662E-01 0.107734122166E-01 0.109091532586E-01 | ||
3743 | 1970 | 0.110466017010E-01 0.111857790196E-01 0.113267069601E-01 0.114694075418E-01 | ||
3744 | 1971 | 0.116139030610E-01 0.117602160941E-01 0.119083695017E-01 0.120583864316E-01 | ||
3745 | 1972 | 0.122102903231E-01 0.123641049098E-01 0.125198542241E-01 0.126775626004E-01 | ||
3746 | 1973 | 0.128372546792E-01 0.129989554108E-01 0.131626900593E-01 0.133284842064E-01 | ||
3747 | 1974 | 0.134963637554E-01 0.136663549355E-01 0.138384843055E-01 0.140127787582E-01 | ||
3748 | 1975 | 0.141892655246E-01 0.143679721779E-01 0.145489266381E-01 0.147321571761E-01 | ||
3749 | 1976 | 0.149176924183E-01 0.151055613509E-01 0.152957933247E-01 0.154884180590E-01 | ||
3750 | 1977 | 0.156834656472E-01 0.158809665606E-01 0.160809516537E-01 0.162834521687E-01 | ||
3751 | 1978 | 0.164884997404E-01 0.166961264014E-01 0.169063645867E-01 0.171192471389E-01 | ||
3752 | 1979 | 0.173348073134E-01 0.175530787834E-01 0.177740956451E-01 0.179978924234E-01 | ||
3753 | 1980 | 0.182245040765E-01 0.184539660023E-01 0.186863140428E-01 0.189215844906E-01 | ||
3754 | 1981 | 0.191598140940E-01 0.194010400629E-01 0.196453000743E-01 0.198926322786E-01 | ||
3755 | 1982 | 0.201430753049E-01 0.203966682675E-01 0.206534507717E-01 0.209134629198E-01 | ||
3756 | 1983 | 0.211767453177E-01 0.214433390805E-01 0.217132858395E-01 0.219866277483E-01 | ||
3757 | 1984 | 0.222634074892E-01 0.225436682800E-01 0.228274538804E-01 0.231148085989E-01 | ||
3758 | 1985 | 0.234057772996E-01 0.237004054087E-01 0.239987389220E-01 0.243008244117E-01 | ||
3759 | 1986 | 0.246067090332E-01 0.249164405328E-01 0.252300672547E-01 0.255476381484E-01 | ||
3760 | 1987 | 0.258692027759E-01 0.261948113198E-01 0.265245145903E-01 0.268583640332E-01 | ||
3761 | 1988 | 0.271964117375E-01 0.275387104433E-01 0.278853135500E-01 0.282362751237E-01 | ||
3762 | 1989 | 0.285916499058E-01 0.289514933213E-01 0.293158614863E-01 0.296848112171E-01 | ||
3763 | 1990 | 0.300584000385E-01 0.304366861919E-01 0.308197286441E-01 0.312075870964E-01 | ||
3764 | 1991 | 0.316003219925E-01 0.319979945282E-01 0.324006666594E-01 0.328084011121E-01 | ||
3765 | 1992 | 0.332212613905E-01 0.336393117867E-01 0.340626173899E-01 0.344912440953E-01 | ||
3766 | 1993 | 0.349252586136E-01 0.353647284808E-01 0.358097220671E-01 0.362603085865E-01 | ||
3767 | 1994 | 0.367165581070E-01 0.371785415594E-01 0.376463307475E-01 0.381199983579E-01 | ||
3768 | 1995 | 0.385996179695E-01 0.390852640633E-01 0.395770120327E-01 0.400749381928E-01 | ||
3769 | 1996 | 0.405791197908E-01 0.410896350158E-01 0.416065630084E-01 0.421299838713E-01 | ||
3770 | 1997 | 0.426599786784E-01 0.431966294857E-01 0.437400193403E-01 0.442902322908E-01 | ||
3771 | 1998 | 0.448473533971E-01 0.454114687399E-01 0.459826654308E-01 0.465610316217E-01 | ||
3772 | 1999 | 0.471466565143E-01 0.477396303698E-01 0.483400445180E-01 0.489479913665E-01 | ||
3773 | 2000 | 0.495635644100E-01 0.501868582388E-01 0.508179685479E-01 0.514569921449E-01 | ||
3774 | 2001 | 0.521040269589E-01 0.527591720478E-01 0.534225276064E-01 0.540941949737E-01 | ||
3775 | 2002 | 0.547742766396E-01 0.554628762521E-01 0.561600986231E-01 0.568660497340E-01 | ||
3776 | 2003 | 0.575808367416E-01 0.583045679824E-01 0.590373529770E-01 0.597793024333E-01 | ||
3777 | 2004 | 0.605305282499E-01 0.612911435182E-01 0.620612625236E-01 0.628410007459E-01 | ||
3778 | 2005 | 0.636304748596E-01 0.644298027322E-01 0.652391034219E-01 0.660584971741E-01 | ||
3779 | 2006 | 0.668881054170E-01 0.677280507558E-01 0.685784569649E-01 0.694394489795E-01 | ||
3780 | 2007 | 0.703111528855E-01 0.711936959071E-01 0.720872063931E-01 0.729918138016E-01 | ||
3781 | 2008 | 0.739076486818E-01 0.748348426540E-01 0.757735283880E-01 0.767238395775E-01 | ||
3782 | 2009 | 0.776859109135E-01 0.786598780533E-01 0.796458775879E-01 0.806440470051E-01 | ||
3783 | 2010 | 0.816545246501E-01 0.826774496814E-01 0.837129620240E-01 0.847612023176E-01 | ||
3784 | 2011 | 0.858223118606E-01 0.868964325502E-01 0.879837068161E-01 0.890842775505E-01 | ||
3785 | 2012 | 0.901982880314E-01 0.913258818403E-01 0.924672027742E-01 0.936223947498E-01 | ||
3786 | 2013 | 0.947916017013E-01 0.959749674712E-01 0.971726356916E-01 0.983847496586E-01 | ||
3787 | 2014 | 0.996114521969E-01 0.100852885515 0.102109191051 0.103380509305 | ||
3788 | 2015 | 0.104666979667 0.105968740223 0.107285927558 0.108618676536 | ||
3789 | 2016 | 0.109967120079 0.111331388916 0.112711611328 0.114107912869 | ||
3790 | 2017 | 0.115520416074 0.116949240146 0.118394500622 0.119856309024 | ||
3791 | 2018 | 0.121334772482 0.122829993334 0.124342068709 0.125871090073 | ||
3792 | 2019 | 0.127417142759 0.128980305464 0.130560649712 0.132158239291 | ||
3793 | 2020 | 0.133773129658 0.135405367303 0.137054989082 0.138722021509 | ||
3794 | 2021 | 0.140406480007 0.142108368122 0.143827676685 0.145564382933 | ||
3795 | 2022 | 0.147318449582 0.149089823842 0.150878436390 0.152684200279 | ||
3796 | 2023 | 0.154507009788 0.156346739224 0.158203241643 0.160076347521 | ||
3797 | 2024 | 0.161965863345 0.163871570145 0.165793221939 0.167730544113 | ||
3798 | 2025 | 0.169683231713 0.171650947664 0.173633320893 0.175629944378 | ||
3799 | 2026 | 0.177640373095 0.179664121879 0.181700663187 0.183749424768 | ||
3800 | 2027 | 0.185809787228 0.187881081493 0.189962586175 0.192053524826 | ||
3801 | 2028 | 0.194153063092 0.196260305749 0.198374293647 0.200494000529 | ||
3802 | 2029 | 0.202618329758 0.204746110924 0.206876096359 0.209006957535 | ||
3803 | 2030 | 0.211137281379 0.213265566479 0.215390219209 0.217509549764 | ||
3804 | 2031 | 0.219621768124 0.221724979946 0.223817182402 0.225896259971 | ||
3805 | 2032 | 0.227959980198 0.230005989435 0.232031808594 0.234034828903 | ||
3806 | 2033 | 0.236012307730 0.237961364449 0.239878976430 0.241761975134 | ||
3807 | 2034 | 0.243607042385 0.245410706835 0.247169340672 0.248879156611 | ||
3808 | 2035 | 0.250536205225 0.252136372664 0.253675378817 0.255148775989 | ||
3809 | 2036 | 0.256551948159 0.257880110878 0.259128311907 0.260291432667 | ||
3810 | 2037 | 0.261364190586 0.262341142446 0.263216688831 0.263985079768 | ||
3811 | 2038 | 0.264640421692 0.265176685834 0.265587718164 0.265867251002 | ||
3812 | 2039 | 0.266008916441 0.266006261704 0.265852766573 0.265541863017 | ||
3813 | 2040 | 0.265066957178 0.264421453817 0.263598783385 0.262592431819 | ||
3814 | 2041 | 0.261395973201 0.260003105386 0.258407688691 0.256603787745 | ||
3815 | 2042 | 0.254585716549 0.252348086799 0.249885859497 0.247194399811 | ||
3816 | 2043 | 0.244269535168 0.241107616470 0.237705582299 0.234061025933 | ||
3817 | 2044 | 0.230172264914 0.226038412870 0.221659453201 0.217036314164 | ||
3818 | 2045 | 0.212170944824 0.207066391221 0.201726872026 0.196157852844 | ||
3819 | 2046 | 0.190366118206 0.184359840199 0.178148642550 0.171743658842 | ||
3820 | 2047 | 0.165157583466 0.158404713741 0.151500981553 0.144463972722 | ||
3821 | 2048 | 0.137312932249 0.130068753437 0.122753948882 0.115392601204 | ||
3822 | 2049 | 0.108010291417 0.100634002795 0.932919981577E-01 0.860136685494E-01 | ||
3823 | 2050 | 0.788293514348E-01 0.717701167014E-01 0.648675190043E-01 0.581533153048E-01 | ||
3824 | 2051 | 0.516591468470E-01 0.454161853016E-01 0.394547433898E-01 0.338038510069E-01 | ||
3825 | 2052 | 0.284907986940E-01 0.235406512978E-01 0.189757358194E-01 0.148151088264E-01 | ||
3826 | 2053 | 0.110740104262E-01 0.776331371326E-02 0.488898089234E-02 0.245153999591E-02 | ||
3827 | 2054 | 0.445599388229E-03 -0.114057882306E-02 -0.232542059222E-02 -0.313426533012E-02 | ||
3828 | 2055 | -0.359943628588E-02 -0.376010886481E-02 -0.366191961484E-02 -0.335624630023E-02 | ||
3829 | 2056 | -0.289907471478E-02 -0.234935028276E-02 -0.176669166893E-02 -0.120831918000E-02 | ||
3830 | 2057 | -0.725022326469E-03 -0.355958182956E-03 -0.122034814945E-03 -0.175916597414E-04 | ||
3831 | 2058 | -0.408310256717E-07 0.00000000000 0.00000000000 0.00000000000 | ||
3832 | 2059 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3833 | 2060 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3834 | 2061 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3835 | 2062 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3836 | 2063 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3837 | 2064 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3838 | 2065 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3839 | 2066 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3840 | 2067 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3841 | 2068 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3842 | 2069 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3843 | 2070 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3844 | 2071 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3845 | 2072 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3846 | 2073 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3847 | 2074 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3848 | 2075 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3849 | 2076 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3850 | 2077 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3851 | 2078 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3852 | 2079 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3853 | 2080 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3854 | 2081 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3855 | 2082 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3856 | 2083 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3857 | 2084 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3858 | 2085 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3859 | 2086 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3860 | 2087 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3861 | 2088 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3862 | 2089 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3863 | 2090 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3864 | 2091 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3865 | 2092 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3866 | 2093 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3867 | 2094 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3868 | 2095 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3869 | 2096 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3870 | 2097 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3871 | 2098 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3872 | 2099 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3873 | 2100 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3874 | 2101 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3875 | 2102 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3876 | 2103 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3877 | 2104 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3878 | 2105 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3879 | 2106 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3880 | 2107 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3881 | 2108 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3882 | 2109 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3883 | 2110 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3884 | 2111 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3885 | 2112 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3886 | 2113 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3887 | 2114 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3888 | 2115 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3889 | 2116 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3890 | 2117 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3891 | 2118 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3892 | 2119 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3893 | 2120 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3894 | 2121 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3895 | 2122 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3896 | 2123 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3897 | 2124 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3898 | 2125 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3899 | 2126 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3900 | 2127 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3901 | 2128 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3902 | 2129 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3903 | 2130 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3904 | 2131 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3905 | 2132 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3906 | 2133 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3907 | 2134 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3908 | 2135 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3909 | 2136 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3910 | 2137 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3911 | 2138 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3912 | 2139 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3913 | 2140 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3914 | 2141 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3915 | 2142 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3916 | 2143 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3917 | 2144 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3918 | 2145 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
3919 | 2146 | Up Pseudopotential follows (l on next line) | ||
3920 | 2147 | 3 | ||
3921 | 2148 | 0.178217031087E-07 0.358675756464E-07 0.541404373171E-07 0.726431432932E-07 | ||
3922 | 2149 | 0.913785846596E-07 0.110349688867E-06 0.129559420190E-06 0.149010780187E-06 | ||
3923 | 2150 | 0.168706808174E-06 0.188650581693E-06 0.208845217002E-06 0.229293869552E-06 | ||
3924 | 2151 | 0.249999734488E-06 0.270966047142E-06 0.292196083544E-06 0.313693160930E-06 | ||
3925 | 2152 | 0.335460638262E-06 0.357501916753E-06 0.379820440397E-06 0.402419696510E-06 | ||
3926 | 2153 | 0.425303216270E-06 0.448474575275E-06 0.471937394096E-06 0.495695338846E-06 | ||
3927 | 2154 | 0.519752121753E-06 0.544111501739E-06 0.568777285006E-06 0.593753325630E-06 | ||
3928 | 2155 | 0.619043526172E-06 0.644651838277E-06 0.670582263293E-06 0.696838852905E-06 | ||
3929 | 2156 | 0.723425709757E-06 0.750346988100E-06 0.777606894437E-06 0.805209688185E-06 | ||
3930 | 2157 | 0.833159682336E-06 0.861461244135E-06 0.890118795756E-06 0.919136815003E-06 | ||
3931 | 2158 | 0.948519835999E-06 0.978272449901E-06 0.100839930561E-05 0.103890511052E-05 | ||
3932 | 2159 | 0.106979463122E-05 0.110107269425E-05 0.113274418689E-05 0.116481405786E-05 | ||
3933 | 2160 | 0.119728731815E-05 0.123016904177E-05 0.126346436656E-05 0.129717849498E-05 | ||
3934 | 2161 | 0.133131669492E-05 0.136588430056E-05 0.140088671316E-05 0.143632940190E-05 | ||
3935 | 2162 | 0.147221790479E-05 0.150855782947E-05 0.154535485413E-05 0.158261472839E-05 | ||
3936 | 2163 | 0.162034327416E-05 0.165854638663E-05 0.169723003509E-05 0.173640026395E-05 | ||
3937 | 2164 | 0.177606319363E-05 0.181622502155E-05 0.185689202308E-05 0.189807055252E-05 | ||
3938 | 2165 | 0.193976704409E-05 0.198198801297E-05 0.202474005625E-05 0.206802985404E-05 | ||
3939 | 2166 | 0.211186417045E-05 0.215624985469E-05 0.220119384210E-05 0.224670315529E-05 | ||
3940 | 2167 | 0.229278490516E-05 0.233944629209E-05 0.238669460702E-05 0.243453723258E-05 | ||
3941 | 2168 | 0.248298164430E-05 0.253203541170E-05 0.258170619953E-05 0.263200176896E-05 | ||
3942 | 2169 | 0.268292997877E-05 0.273449878661E-05 0.278671625019E-05 0.283959052861E-05 | ||
3943 | 2170 | 0.289312988358E-05 0.294734268073E-05 0.300223739092E-05 0.305782259157E-05 | ||
3944 | 2171 | 0.311410696796E-05 0.317109931466E-05 0.322880853683E-05 0.328724365165E-05 | ||
3945 | 2172 | 0.334641378974E-05 0.340632819653E-05 0.346699623379E-05 0.352842738102E-05 | ||
3946 | 2173 | 0.359063123696E-05 0.365361752108E-05 0.371739607513E-05 0.378197686462E-05 | ||
3947 | 2174 | 0.384736998045E-05 0.391358564042E-05 0.398063419086E-05 0.404852610823E-05 | ||
3948 | 2175 | 0.411727200080E-05 0.418688261026E-05 0.425736881338E-05 0.432874162380E-05 | ||
3949 | 2176 | 0.440101219365E-05 0.447419181537E-05 0.454829192342E-05 0.462332409607E-05 | ||
3950 | 2177 | 0.469930005728E-05 0.477623167844E-05 0.485413098026E-05 0.493301013467E-05 | ||
3951 | 2178 | 0.501288146671E-05 0.509375745643E-05 0.517565074087E-05 0.525857411601E-05 | ||
3952 | 2179 | 0.534254053881E-05 0.542756312919E-05 0.551365517210E-05 0.560083011960E-05 | ||
3953 | 2180 | 0.568910159296E-05 0.577848338476E-05 0.586898946110E-05 0.596063396375E-05 | ||
3954 | 2181 | 0.605343121231E-05 0.614739570658E-05 0.624254212870E-05 0.633888534545E-05 | ||
3955 | 2182 | 0.643644041071E-05 0.653522256761E-05 0.663524725110E-05 0.673653009021E-05 | ||
3956 | 2183 | 0.683908691061E-05 0.694293373701E-05 0.704808679568E-05 0.715456251700E-05 | ||
3957 | 2184 | 0.726237753802E-05 0.737154870506E-05 0.748209307634E-05 0.759402792463E-05 | ||
3958 | 2185 | 0.770737073999E-05 0.782213923246E-05 0.793835133484E-05 0.805602520553E-05 | ||
3959 | 2186 | 0.817517923129E-05 0.829583203021E-05 0.841800245448E-05 0.854170959354E-05 | ||
3960 | 2187 | 0.866697277686E-05 0.879381157703E-05 0.892224581292E-05 0.905229555261E-05 | ||
3961 | 2188 | 0.918398111666E-05 0.931732308121E-05 0.945234228118E-05 0.958905981361E-05 | ||
3962 | 2189 | 0.972749704092E-05 0.986767559417E-05 0.100096173765E-04 0.101533445668E-04 | ||
3963 | 2190 | 0.102988796225E-04 0.104462452839E-04 0.105954645770E-04 0.107465608179E-04 | ||
3964 | 2191 | 0.108995576155E-04 0.110544788759E-04 0.112113488058E-04 0.113701919166E-04 | ||
3965 | 2192 | 0.115310330277E-04 0.116938972710E-04 0.118588100942E-04 0.120257972654E-04 | ||
3966 | 2193 | 0.121948848767E-04 0.123660993483E-04 0.125394674328E-04 0.127150162193E-04 | ||
3967 | 2194 | 0.128927731378E-04 0.130727659630E-04 0.132550228193E-04 0.134395721846E-04 | ||
3968 | 2195 | 0.136264428952E-04 0.138156641499E-04 0.140072655150E-04 0.142012769286E-04 | ||
3969 | 2196 | 0.143977287054E-04 0.145966515413E-04 0.147980765185E-04 0.150020351100E-04 | ||
3970 | 2197 | 0.152085591848E-04 0.154176810126E-04 0.156294332692E-04 0.158438490413E-04 | ||
3971 | 2198 | 0.160609618318E-04 0.162808055650E-04 0.165034145919E-04 0.167288236957E-04 | ||
3972 | 2199 | 0.169570680970E-04 0.171881834595E-04 0.174222058953E-04 0.176591719710E-04 | ||
3973 | 2200 | 0.178991187130E-04 0.181420836135E-04 0.183881046361E-04 0.186372202223E-04 | ||
3974 | 2201 | 0.188894692969E-04 0.191448912741E-04 0.194035260644E-04 0.196654140798E-04 | ||
3975 | 2202 | 0.199305962409E-04 0.201991139830E-04 0.204710092625E-04 0.207463245636E-04 | ||
3976 | 2203 | 0.210251029049E-04 0.213073878461E-04 0.215932234947E-04 0.218826545131E-04 | ||
3977 | 2204 | 0.221757261256E-04 0.224724841252E-04 0.227729748808E-04 0.230772453449E-04 | ||
3978 | 2205 | 0.233853430603E-04 0.236973161678E-04 0.240132134140E-04 0.243330841583E-04 | ||
3979 | 2206 | 0.246569783814E-04 0.249849466922E-04 0.253170403365E-04 0.256533112047E-04 | ||
3980 | 2207 | 0.259938118397E-04 0.263385954453E-04 0.266877158949E-04 0.270412277391E-04 | ||
3981 | 2208 | 0.273991862150E-04 0.277616472541E-04 0.281286674919E-04 0.285003042760E-04 | ||
3982 | 2209 | 0.288766156753E-04 0.292576604893E-04 0.296434982571E-04 0.300341892665E-04 | ||
3983 | 2210 | 0.304297945638E-04 0.308303759633E-04 0.312359960565E-04 0.316467182223E-04 | ||
3984 | 2211 | 0.320626066369E-04 0.324837262839E-04 0.329101429639E-04 0.333419233055E-04 | ||
3985 | 2212 | 0.337791347752E-04 0.342218456882E-04 0.346701252189E-04 0.351240434120E-04 | ||
3986 | 2213 | 0.355836711930E-04 0.360490803798E-04 0.365203436937E-04 0.369975347701E-04 | ||
3987 | 2214 | 0.374807281715E-04 0.379699993976E-04 0.384654248982E-04 0.389670820843E-04 | ||
3988 | 2215 | 0.394750493411E-04 0.399894060394E-04 0.405102325485E-04 0.410376102486E-04 | ||
3989 | 2216 | 0.415716215436E-04 0.421123498738E-04 0.426598797290E-04 0.432142966620E-04 | ||
3990 | 2217 | 0.437756873015E-04 0.443441393661E-04 0.449197416774E-04 0.455025841744E-04 | ||
3991 | 2218 | 0.460927579274E-04 0.466903551524E-04 0.472954692253E-04 0.479081946961E-04 | ||
3992 | 2219 | 0.485286273046E-04 0.491568639946E-04 0.497930029294E-04 0.504371435069E-04 | ||
3993 | 2220 | 0.510893863755E-04 0.517498334493E-04 0.524185879247E-04 0.530957542958E-04 | ||
3994 | 2221 | 0.537814383713E-04 0.544757472908E-04 0.551787895413E-04 0.558906749748E-04 | ||
3995 | 2222 | 0.566115148246E-04 0.573414217235E-04 0.580805097212E-04 0.588288943012E-04 | ||
3996 | 2223 | 0.595866924004E-04 0.603540224264E-04 0.611310042759E-04 0.619177593540E-04 | ||
3997 | 2224 | 0.627144105925E-04 0.635210824702E-04 0.643379010310E-04 0.651649939043E-04 | ||
3998 | 2225 | 0.660024903255E-04 0.668505211547E-04 0.677092188986E-04 0.685787177304E-04 | ||
3999 | 2226 | 0.694591535112E-04 0.703506638108E-04 0.712533879295E-04 0.721674669197E-04 | ||
4000 | 2227 | 0.730930436083E-04 0.740302626184E-04 0.749792703925E-04 0.759402152147E-04 | ||
4001 | 2228 | 0.769132472349E-04 0.778985184911E-04 0.788961829342E-04 0.799063964510E-04 | ||
4002 | 2229 | 0.809293168896E-04 0.819651040834E-04 0.830139198762E-04 0.840759281476E-04 | ||
4003 | 2230 | 0.851512948388E-04 0.862401879774E-04 0.873427777059E-04 0.884592363059E-04 | ||
4004 | 2231 | 0.895897382261E-04 0.907344601100E-04 0.918935808224E-04 0.930672814789E-04 | ||
4005 | 2232 | 0.942557454720E-04 0.954591585020E-04 0.966777086044E-04 0.979115861802E-04 | ||
4006 | 2233 | 0.991609840251E-04 0.100426097360E-03 0.101707123863E-03 0.103004263695E-03 | ||
4007 | 2234 | 0.104317719537E-03 0.105647696620E-03 0.106994402755E-03 0.108358048368E-03 | ||
4008 | 2235 | 0.109738846532E-03 0.111137012998E-03 0.112552766233E-03 0.113986327452E-03 | ||
4009 | 2236 | 0.115437920651E-03 0.116907772645E-03 0.118396113101E-03 0.119903174575E-03 | ||
4010 | 2237 | 0.121429192549E-03 0.122974405466E-03 0.124539054769E-03 0.126123384937E-03 | ||
4011 | 2238 | 0.127727643526E-03 0.129352081203E-03 0.130996951791E-03 0.132662512304E-03 | ||
4012 | 2239 | 0.134349022989E-03 0.136056747367E-03 0.137785952273E-03 0.139536907900E-03 | ||
4013 | 2240 | 0.141309887837E-03 0.143105169116E-03 0.144923032254E-03 0.146763761294E-03 | ||
4014 | 2241 | 0.148627643856E-03 0.150514971175E-03 0.152426038148E-03 0.154361143385E-03 | ||
4015 | 2242 | 0.156320589250E-03 0.158304681909E-03 0.160313731381E-03 0.162348051585E-03 | ||
4016 | 2243 | 0.164407960387E-03 0.166493779652E-03 0.168605835293E-03 0.170744457324E-03 | ||
4017 | 2244 | 0.172909979909E-03 0.175102741414E-03 0.177323084463E-03 0.179571355990E-03 | ||
4018 | 2245 | 0.181847907291E-03 0.184153094083E-03 0.186487276554E-03 0.188850819427E-03 | ||
4019 | 2246 | 0.191244092009E-03 0.193667468254E-03 0.196121326820E-03 0.198606051126E-03 | ||
4020 | 2247 | 0.201122029417E-03 0.203669654819E-03 0.206249325403E-03 0.208861444248E-03 | ||
4021 | 2248 | 0.211506419504E-03 0.214184664452E-03 0.216896597575E-03 0.219642642616E-03 | ||
4022 | 2249 | 0.222423228652E-03 0.225238790155E-03 0.228089767061E-03 0.230976604842E-03 | ||
4023 | 2250 | 0.233899754571E-03 0.236859672998E-03 0.239856822614E-03 0.242891671732E-03 | ||
4024 | 2251 | 0.245964694551E-03 0.249076371240E-03 0.252227188002E-03 0.255417637159E-03 | ||
4025 | 2252 | 0.258648217226E-03 0.261919432988E-03 0.265231795578E-03 0.268585822560E-03 | ||
4026 | 2253 | 0.271982038007E-03 0.275420972585E-03 0.278903163634E-03 0.282429155254E-03 | ||
4027 | 2254 | 0.285999498387E-03 0.289614750908E-03 0.293275477707E-03 0.296982250779E-03 | ||
4028 | 2255 | 0.300735649317E-03 0.304536259794E-03 0.308384676065E-03 0.312281499453E-03 | ||
4029 | 2256 | 0.316227338843E-03 0.320222810782E-03 0.324268539570E-03 0.328365157359E-03 | ||
4030 | 2257 | 0.332513304255E-03 0.336713628415E-03 0.340966786146E-03 0.345273442013E-03 | ||
4031 | 2258 | 0.349634268942E-03 0.354049948318E-03 0.358521170100E-03 0.363048632927E-03 | ||
4032 | 2259 | 0.367633044222E-03 0.372275120311E-03 0.376975586525E-03 0.381735177323E-03 | ||
4033 | 2260 | 0.386554636400E-03 0.391434716804E-03 0.396376181061E-03 0.401379801282E-03 | ||
4034 | 2261 | 0.406446359294E-03 0.411576646754E-03 0.416771465282E-03 0.422031626579E-03 | ||
4035 | 2262 | 0.427357952553E-03 0.432751275455E-03 0.438212438001E-03 0.443742293509E-03 | ||
4036 | 2263 | 0.449341706029E-03 0.455011550479E-03 0.460752712787E-03 0.466566090018E-03 | ||
4037 | 2264 | 0.472452590522E-03 0.478413134078E-03 0.484448652032E-03 0.490560087445E-03 | ||
4038 | 2265 | 0.496748395240E-03 0.503014542353E-03 0.509359507879E-03 0.515784283233E-03 | ||
4039 | 2266 | 0.522289872297E-03 0.528877291582E-03 0.535547570384E-03 0.542301750945E-03 | ||
4040 | 2267 | 0.549140888620E-03 0.556066052037E-03 0.563078323262E-03 0.570178797979E-03 | ||
4041 | 2268 | 0.577368585647E-03 0.584648809685E-03 0.592020607639E-03 0.599485131366E-03 | ||
4042 | 2269 | 0.607043547211E-03 0.614697036189E-03 0.622446794171E-03 0.630294032068E-03 | ||
4043 | 2270 | 0.638239976027E-03 0.646285867611E-03 0.654432964007E-03 0.662682538209E-03 | ||
4044 | 2271 | 0.671035879227E-03 0.679494292284E-03 0.688059099019E-03 0.696731637696E-03 | ||
4045 | 2272 | 0.705513263412E-03 0.714405348309E-03 0.723409281789E-03 0.732526470725E-03 | ||
4046 | 2273 | 0.741758339692E-03 0.751106331184E-03 0.760571905833E-03 0.770156542647E-03 | ||
4047 | 2274 | 0.779861739240E-03 0.789689012057E-03 0.799639896620E-03 0.809715947768E-03 | ||
4048 | 2275 | 0.819918739890E-03 0.830249867184E-03 0.840710943900E-03 0.851303604585E-03 | ||
4049 | 2276 | 0.862029504354E-03 0.872890319135E-03 0.883887745937E-03 0.895023503115E-03 | ||
4050 | 2277 | 0.906299330636E-03 0.917716990353E-03 0.929278266277E-03 0.940984964862E-03 | ||
4051 | 2278 | 0.952838915280E-03 0.964841969712E-03 0.976996003636E-03 0.989302916115E-03 | ||
4052 | 2279 | 0.100176463010E-02 0.101438309273E-02 0.102716027564E-02 0.104009817525E-02 | ||
4053 | 2280 | 0.105319881309E-02 0.106646423613E-02 0.107989651708E-02 0.109349775471E-02 | ||
4054 | 2281 | 0.110727007420E-02 0.112121562745E-02 0.113533659343E-02 0.114963517851E-02 | ||
4055 | 2282 | 0.116411361682E-02 0.117877417056E-02 0.119361913043E-02 0.120865081590E-02 | ||
4056 | 2283 | 0.122387157562E-02 0.123928378779E-02 0.125488986051E-02 0.127069223216E-02 | ||
4057 | 2284 | 0.128669337180E-02 0.130289577954E-02 0.131930198691E-02 0.133591455731E-02 | ||
4058 | 2285 | 0.135273608634E-02 0.136976920229E-02 0.138701656645E-02 0.140448087361E-02 | ||
4059 | 2286 | 0.142216485244E-02 0.144007126592E-02 0.145820291178E-02 0.147656262293E-02 | ||
4060 | 2287 | 0.149515326790E-02 0.151397775130E-02 0.153303901423E-02 0.155234003483E-02 | ||
4061 | 2288 | 0.157188382862E-02 0.159167344910E-02 0.161171198811E-02 0.163200257639E-02 | ||
4062 | 2289 | 0.165254838405E-02 0.167335262103E-02 0.169441853765E-02 0.171574942508E-02 | ||
4063 | 2290 | 0.173734861587E-02 0.175921948445E-02 0.178136544770E-02 0.180378996543E-02 | ||
4064 | 2291 | 0.182649654093E-02 0.184948872156E-02 0.187277009923E-02 0.189634431101E-02 | ||
4065 | 2292 | 0.192021503970E-02 0.194438601434E-02 0.196886101089E-02 0.199364385271E-02 | ||
4066 | 2293 | 0.201873841124E-02 0.204414860654E-02 0.206987840794E-02 0.209593183463E-02 | ||
4067 | 2294 | 0.212231295630E-02 0.214902589378E-02 0.217607481962E-02 0.220346395882E-02 | ||
4068 | 2295 | 0.223119758943E-02 0.225928004324E-02 0.228771570642E-02 0.231650902022E-02 | ||
4069 | 2296 | 0.234566448167E-02 0.237518664422E-02 0.240508011853E-02 0.243534957308E-02 | ||
4070 | 2297 | 0.246599973500E-02 0.249703539069E-02 0.252846138663E-02 0.256028263011E-02 | ||
4071 | 2298 | 0.259250408997E-02 0.262513079737E-02 0.265816784658E-02 0.269162039573E-02 | ||
4072 | 2299 | 0.272549366764E-02 0.275979295055E-02 0.279452359903E-02 0.282969103471E-02 | ||
4073 | 2300 | 0.286530074716E-02 0.290135829469E-02 0.293786930522E-02 0.297483947714E-02 | ||
4074 | 2301 | 0.301227458016E-02 0.305018045616E-02 0.308856302016E-02 0.312742826109E-02 | ||
4075 | 2302 | 0.316678224281E-02 0.320663110495E-02 0.324698106387E-02 0.328783841355E-02 | ||
4076 | 2303 | 0.332920952658E-02 0.337110085508E-02 0.341351893167E-02 0.345647037046E-02 | ||
4077 | 2304 | 0.349996186798E-02 0.354400020422E-02 0.358859224360E-02 0.363374493599E-02 | ||
4078 | 2305 | 0.367946531772E-02 0.372576051262E-02 0.377263773303E-02 0.382010428087E-02 | ||
4079 | 2306 | 0.386816754869E-02 0.391683502070E-02 0.396611427387E-02 0.401601297902E-02 | ||
4080 | 2307 | 0.406653890188E-02 0.411769990417E-02 0.416950394474E-02 0.422195908064E-02 | ||
4081 | 2308 | 0.427507346829E-02 0.432885536452E-02 0.438331312776E-02 0.443845521916E-02 | ||
4082 | 2309 | 0.449429020369E-02 0.455082675133E-02 0.460807363820E-02 0.466603974767E-02 | ||
4083 | 2310 | 0.472473407158E-02 0.478416571134E-02 0.484434387910E-02 0.490527789889E-02 | ||
4084 | 2311 | 0.496697720780E-02 0.502945135711E-02 0.509271001346E-02 0.515676295996E-02 | ||
4085 | 2312 | 0.522162009737E-02 0.528729144518E-02 0.535378714282E-02 0.542111745067E-02 | ||
4086 | 2313 | 0.548929275126E-02 0.555832355031E-02 0.562822047781E-02 0.569899428912E-02 | ||
4087 | 2314 | 0.577065586598E-02 0.584321621753E-02 0.591668648133E-02 0.599107792433E-02 | ||
4088 | 2315 | 0.606640194382E-02 0.614267006833E-02 0.621989395852E-02 0.629808540804E-02 | ||
4089 | 2316 | 0.637725634430E-02 0.645741882927E-02 0.653858506013E-02 0.662076737001E-02 | ||
4090 | 2317 | 0.670397822850E-02 0.678823024225E-02 0.687353615542E-02 0.695990885007E-02 | ||
4091 | 2318 | 0.704736134648E-02 0.713590680339E-02 0.722555851812E-02 0.731632992666E-02 | ||
4092 | 2319 | 0.740823460357E-02 0.750128626178E-02 0.759549875238E-02 0.769088606407E-02 | ||
4093 | 2320 | 0.778746232271E-02 0.788524179051E-02 0.798423886519E-02 0.808446807892E-02 | ||
4094 | 2321 | 0.818594409706E-02 0.828868171678E-02 0.839269586534E-02 0.849800159827E-02 | ||
4095 | 2322 | 0.860461409722E-02 0.871254866765E-02 0.882182073610E-02 0.893244584732E-02 | ||
4096 | 2323 | 0.904443966102E-02 0.915781794824E-02 0.927259658748E-02 0.938879156035E-02 | ||
4097 | 2324 | 0.950641894688E-02 0.962549492037E-02 0.974603574182E-02 0.986805775385E-02 | ||
4098 | 2325 | 0.999157737410E-02 0.101166110881E-01 0.102431754417E-01 0.103712870325E-01 | ||
4099 | 2326 | 0.105009625009E-01 0.106322185208E-01 0.107650717887E-01 0.108995390130E-01 | ||
4100 | 2327 | 0.110356369013E-01 0.111733821484E-01 0.113127914217E-01 0.114538813468E-01 | ||
4101 | 2328 | 0.115966684916E-01 0.117411693493E-01 0.118874003200E-01 0.120353776920E-01 | ||
4102 | 2329 | 0.121851176204E-01 0.123366361054E-01 0.124899489686E-01 0.126450718281E-01 | ||
4103 | 2330 | 0.128020200715E-01 0.129608088276E-01 0.131214529360E-01 0.132839669149E-01 | ||
4104 | 2331 | 0.134483649270E-01 0.136146607424E-01 0.137828677007E-01 0.139529986694E-01 | ||
4105 | 2332 | 0.141250660002E-01 0.142990814831E-01 0.144750562969E-01 0.146530009570E-01 | ||
4106 | 2333 | 0.148329252609E-01 0.150148382290E-01 0.151987480431E-01 0.153846619808E-01 | ||
4107 | 2334 | 0.155725863462E-01 0.157625263966E-01 0.159544862651E-01 0.161484688785E-01 | ||
4108 | 2335 | 0.163444758715E-01 0.165425074944E-01 0.167425625179E-01 0.169446381307E-01 | ||
4109 | 2336 | 0.171487298328E-01 0.173548313227E-01 0.175629343784E-01 0.177730287322E-01 | ||
4110 | 2337 | 0.179851019394E-01 0.181991392395E-01 0.184151234111E-01 0.186330346185E-01 | ||
4111 | 2338 | 0.188528502517E-01 0.190745447577E-01 0.192980894642E-01 0.195234523942E-01 | ||
4112 | 2339 | 0.197505980727E-01 0.199794873233E-01 0.202100770564E-01 0.204423200476E-01 | ||
4113 | 2340 | 0.206761647061E-01 0.209115548333E-01 0.211484293707E-01 0.213867221383E-01 | ||
4114 | 2341 | 0.216263615611E-01 0.218672703858E-01 0.221093653859E-01 0.223525570566E-01 | ||
4115 | 2342 | 0.225967492976E-01 0.228418390857E-01 0.230877161364E-01 0.233342625538E-01 | ||
4116 | 2343 | 0.235813524705E-01 0.238288516774E-01 0.240766172422E-01 0.243244971196E-01 | ||
4117 | 2344 | 0.245723297512E-01 0.248199436579E-01 0.250671570237E-01 0.253137772733E-01 | ||
4118 | 2345 | 0.255596006439E-01 0.258044117520E-01 0.260479831571E-01 0.262900749248E-01 | ||
4119 | 2346 | 0.265304341882E-01 0.267687947136E-01 0.270048764687E-01 0.272383851991E-01 | ||
4120 | 2347 | 0.274690120133E-01 0.276964329816E-01 0.279203087496E-01 0.281402841727E-01 | ||
4121 | 2348 | 0.283559879731E-01 0.285670324258E-01 0.287730130764E-01 0.289735084972E-01 | ||
4122 | 2349 | 0.291680800870E-01 0.293562719189E-01 0.295376106448E-01 0.297116054616E-01 | ||
4123 | 2350 | 0.298777481467E-01 0.300355131707E-01 0.301843578951E-01 0.303237228632E-01 | ||
4124 | 2351 | 0.304530321931E-01 0.305716940824E-01 0.306791014330E-01 0.307746326073E-01 | ||
4125 | 2352 | 0.308576523241E-01 0.309275127060E-01 0.309835544872E-01 0.310251083925E-01 | ||
4126 | 2353 | 0.310514966988E-01 0.310620349867E-01 0.310560340943E-01 0.310328022804E-01 | ||
4127 | 2354 | 0.309916476074E-01 0.309318805497E-01 0.308528168356E-01 0.307537805276E-01 | ||
4128 | 2355 | 0.306341073445E-01 0.304931482279E-01 0.303302731528E-01 0.301448751802E-01 | ||
4129 | 2356 | 0.299363747458E-01 0.297042241783E-01 0.294479124352E-01 0.291669700407E-01 | ||
4130 | 2357 | 0.288609742095E-01 0.285295541301E-01 0.281723963842E-01 0.277892504674E-01 | ||
4131 | 2358 | 0.273799343775E-01 0.269443402259E-01 0.264824398287E-01 0.259942902251E-01 | ||
4132 | 2359 | 0.254800390670E-01 0.249399298212E-01 0.243743067192E-01 0.237836193879E-01 | ||
4133 | 2360 | 0.231684270920E-01 0.225294025171E-01 0.218673350224E-01 0.211831332928E-01 | ||
4134 | 2361 | 0.204778273244E-01 0.197525696792E-01 0.190086359547E-01 0.182474244210E-01 | ||
4135 | 2362 | 0.174704547881E-01 0.166793660811E-01 0.158759136161E-01 0.150619650844E-01 | ||
4136 | 2363 | 0.142394957755E-01 0.134105829857E-01 0.125773996820E-01 0.117422075102E-01 | ||
4137 | 2364 | 0.109073492551E-01 0.100752408755E-01 0.924836324842E-02 0.842925376110E-02 | ||
4138 | 2365 | 0.762049788405E-02 0.682472084345E-02 0.604457948149E-02 0.528275434642E-02 | ||
4139 | 2366 | 0.454194199024E-02 0.382484736516E-02 0.313417610183E-02 0.247262632018E-02 | ||
4140 | 2367 | 0.184287946942E-02 0.124758951876E-02 0.689369630615E-03 0.170775249842E-03 | ||
4141 | 2368 | -0.305717651047E-03 -0.737740606001E-03 -0.112306853833E-02 -0.145966513069E-02 | ||
4142 | 2369 | -0.174573928962E-02 -0.197981414505E-02 -0.216080967533E-02 -0.228813946531E-02 | ||
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4171 | 2398 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
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4210 | 2437 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
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4212 | 2439 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4213 | 2440 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4214 | 2441 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4215 | 2442 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
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4218 | 2445 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4219 | 2446 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4220 | 2447 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
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4222 | 2449 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4223 | 2450 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4224 | 2451 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4225 | 2452 | Core charge follows | ||
4226 | 2453 | 0.813563583454E-10 0.329531653420E-09 0.750821344721E-09 0.135170632987E-08 | ||
4227 | 2454 | 0.213885796690E-08 0.311914322777E-08 0.429962998661E-08 0.568759244593E-08 | ||
4228 | 2455 | 0.729051670461E-08 0.911610647109E-08 0.111722889256E-07 0.134672207354E-07 | ||
4229 | 2456 | 0.160092942263E-07 0.188071437158E-07 0.218696520102E-07 0.252059570717E-07 | ||
4230 | 2457 | 0.288254588585E-07 0.327378263431E-07 0.369530047130E-07 0.414812227585E-07 | ||
4231 | 2458 | 0.463330004527E-07 0.515191567286E-07 0.570508174575E-07 0.629394236354E-07 | ||
4232 | 2459 | 0.691967397811E-07 0.758348625526E-07 0.828662295871E-07 0.903036285701E-07 | ||
4233 | 2460 | 0.981602065389E-07 0.106449479429E-06 0.115185341865E-06 0.124382077208E-06 | ||
4234 | 2461 | 0.134054367861E-06 0.144217305844E-06 0.154886403636E-06 0.166077605307E-06 | ||
4235 | 2462 | 0.177807297929E-06 0.190092323290E-06 0.202949989903E-06 0.216398085330E-06 | ||
4236 | 2463 | 0.230454888826E-06 0.245139184303E-06 0.260470273635E-06 0.276467990304E-06 | ||
4237 | 2464 | 0.293152713399E-06 0.310545381973E-06 0.328667509775E-06 0.347541200361E-06 | ||
4238 | 2465 | 0.367189162588E-06 0.387634726520E-06 0.408901859730E-06 0.431015184034E-06 | ||
4239 | 2466 | 0.453999992646E-06 0.477882267783E-06 0.502688698720E-06 0.528446700305E-06 | ||
4240 | 2467 | 0.555184431959E-06 0.582930817163E-06 0.611715563437E-06 0.641569182848E-06 | ||
4241 | 2468 | 0.672523013032E-06 0.704609238764E-06 0.737860914082E-06 0.772311984974E-06 | ||
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4244 | 2471 | 0.114241803487E-05 0.119094375772E-05 0.124110825506E-05 0.129295817412E-05 | ||
4245 | 2472 | 0.134654140789E-05 0.140190712756E-05 0.145910581564E-05 0.151818930001E-05 | ||
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4249 | 2476 | 0.248404885323E-05 0.257580372742E-05 0.267040827413E-05 0.276794126057E-05 | ||
4250 | 2477 | 0.286848353132E-05 0.297211806197E-05 0.307893001408E-05 0.318900679168E-05 | ||
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4253 | 2480 | 0.434222366078E-05 0.449029258250E-05 0.464275342754E-05 0.479972547272E-05 | ||
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4260 | 2487 | 0.106116898604E-04 0.109399114574E-04 0.112773552496E-04 0.116242661850E-04 | ||
4261 | 2488 | 0.119808955566E-04 0.123475011656E-04 0.127243474873E-04 0.131117058424E-04 | ||
4262 | 2489 | 0.135098545719E-04 0.139190792170E-04 0.143396727030E-04 0.147719355283E-04 | ||
4263 | 2490 | 0.152161759582E-04 0.156727102235E-04 0.161418627240E-04 0.166239662375E-04 | ||
4264 | 2491 | 0.171193621342E-04 0.176284005958E-04 0.181514408412E-04 0.186888513572E-04 | ||
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4266 | 2493 | 0.216050341367E-04 0.222369541123E-04 0.228861039385E-04 0.235529352963E-04 | ||
4267 | 2494 | 0.242379114963E-04 0.249415077750E-04 0.256642115997E-04 0.264065229806E-04 | ||
4268 | 2495 | 0.271689547904E-04 0.279520330930E-04 0.287562974798E-04 0.295823014151E-04 | ||
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4270 | 2497 | 0.340588019963E-04 0.350276885756E-04 0.360226082731E-04 0.370442390580E-04 | ||
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4272 | 2499 | 0.425780314419E-04 0.437751722466E-04 0.450042827929E-04 0.462661933278E-04 | ||
4273 | 2500 | 0.475617553789E-04 0.488918422970E-04 0.502573498117E-04 0.516591966014E-04 | ||
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4277 | 2504 | 0.736536515425E-04 0.756750481797E-04 0.777497532557E-04 0.798791431508E-04 | ||
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4280 | 2507 | 0.101749716559E-03 0.104509856855E-03 0.107342352676E-03 0.110249066926E-03 | ||
4281 | 2508 | 0.113231910062E-03 0.116292841300E-03 0.119433869859E-03 0.122657056226E-03 | ||
4282 | 2509 | 0.125964513462E-03 0.129358408541E-03 0.132840963713E-03 0.136414457914E-03 | ||
4283 | 2510 | 0.140081228205E-03 0.143843671250E-03 0.147704244827E-03 0.151665469384E-03 | ||
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4286 | 2513 | 0.192294799504E-03 0.197416137724E-03 0.202670473557E-03 0.208061215970E-03 | ||
4287 | 2514 | 0.213591860761E-03 0.219265992757E-03 0.225087288078E-03 0.231059516454E-03 | ||
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4299 | 2526 | 0.740891352273E-03 0.760144231929E-03 0.779890911132E-03 0.800143970790E-03 | ||
4300 | 2527 | 0.820916311291E-03 0.842221160603E-03 0.864072082581E-03 0.886482985477E-03 | ||
4301 | 2528 | 0.909468130674E-03 0.933042141635E-03 0.957220013084E-03 0.982017120415E-03 | ||
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4310 | 2537 | 0.227561264214E-02 0.233409005434E-02 0.239405887925E-02 0.245555700821E-02 | ||
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4312 | 2539 | 0.278738204584E-02 0.285890725957E-02 0.293225532541E-02 0.300747253793E-02 | ||
4313 | 2540 | 0.308460636529E-02 0.316370547898E-02 0.324481978428E-02 0.332800045149E-02 | ||
4314 | 2541 | 0.341329994796E-02 0.350077207098E-02 0.359047198138E-02 0.368245623811E-02 | ||
4315 | 2542 | 0.377678283363E-02 0.387351123018E-02 0.397270239699E-02 0.407441884847E-02 | ||
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4317 | 2544 | 0.462318155382E-02 0.474145410011E-02 0.486273620997E-02 0.498710425361E-02 | ||
4318 | 2545 | 0.511463653623E-02 0.524541334701E-02 0.537951700933E-02 0.551703193224E-02 | ||
4319 | 2546 | 0.565804466322E-02 0.580264394237E-02 0.595092075781E-02 0.610296840262E-02 | ||
4320 | 2547 | 0.625888253314E-02 0.641876122879E-02 0.658270505336E-02 0.675081711787E-02 | ||
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4330 | 2557 | 0.171330078863E-01 0.175690420762E-01 0.180161405907E-01 0.184745836905E-01 | ||
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4332 | 2559 | 0.209472834391E-01 0.214800892663E-01 0.220264103264E-01 0.225865888593E-01 | ||
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4334 | 2561 | 0.256079400848E-01 0.262589506365E-01 0.269264692315E-01 0.276109137598E-01 | ||
4335 | 2562 | 0.283127126716E-01 0.290323052435E-01 0.297701418513E-01 0.305266842499E-01 | ||
4336 | 2563 | 0.313024058596E-01 0.320977920602E-01 0.329133404921E-01 0.337495613651E-01 | ||
4337 | 2564 | 0.346069777749E-01 0.354861260277E-01 0.363875559723E-01 0.373118313412E-01 | ||
4338 | 2565 | 0.382595301003E-01 0.392312448063E-01 0.402275829742E-01 0.412491674537E-01 | ||
4339 | 2566 | 0.422966368143E-01 0.433706457409E-01 0.444718654390E-01 0.456009840495E-01 | ||
4340 | 2567 | 0.467587070747E-01 0.479457578142E-01 0.491628778121E-01 0.504108273153E-01 | ||
4341 | 2568 | 0.516903857425E-01 0.530023521663E-01 0.543475458059E-01 0.557268065326E-01 | ||
4342 | 2569 | 0.571409953884E-01 0.585909951160E-01 0.600777107041E-01 0.616020699438E-01 | ||
4343 | 2570 | 0.631650240012E-01 0.647675480020E-01 0.664106416324E-01 0.680953297536E-01 | ||
4344 | 2571 | 0.698226630323E-01 0.715937185861E-01 0.734096006459E-01 0.752714412332E-01 | ||
4345 | 2572 | 0.771804008555E-01 0.791376692181E-01 0.811444659535E-01 0.832020413691E-01 | ||
4346 | 2573 | 0.853116772130E-01 0.874746874585E-01 0.896924191085E-01 0.919662530191E-01 | ||
4347 | 2574 | 0.942976047434E-01 0.966879253966E-01 0.991387025412E-01 0.101651461095 | ||
4348 | 2575 | 0.104227764262 0.106869214481 0.109577454406 0.112354167903 | ||
4349 | 2576 | 0.115201081075 0.118119963309 0.121112628352 0.124180935412 | ||
4350 | 2577 | 0.127326790282 0.130552146498 0.133859006518 0.137249422935 | ||
4351 | 2578 | 0.140725499717 0.144289393476 0.147943314769 0.151689529431 | ||
4352 | 2579 | 0.155530359938 0.159468186802 0.163505450003 0.167644650454 | ||
4353 | 2580 | 0.171888351498 0.176239180444 0.180699830137 0.185273060571 | ||
4354 | 2581 | 0.189961700531 0.194768649280 0.199696878289 0.204749432996 | ||
4355 | 2582 | 0.209929434621 0.215240082012 0.220684653542 0.226266509046 | ||
4356 | 2583 | 0.231989091801 0.237855930563 0.243870641636 0.250036931002 | ||
4357 | 2584 | 0.256358596495 0.262839530020 0.269483719835 0.276295252874 | ||
4358 | 2585 | 0.283278317130 0.290437204089 0.297776311221 0.305300144526 | ||
4359 | 2586 | 0.313013321139 0.320920571994 0.329026744544 0.337336805548 | ||
4360 | 2587 | 0.345855843916 0.354589073616 0.363541836650 0.372719606088 | ||
4361 | 2588 | 0.382127989182 0.391772730530 0.401659715324 0.411794972660 | ||
4362 | 2589 | 0.422184678923 0.432835161242 0.443752901021 0.454944537543 | ||
4363 | 2590 | 0.466416871654 0.478176869514 0.490231666441 0.502588570824 | ||
4364 | 2591 | 0.515255068117 0.528238824922 0.541547693146 0.555189714249 | ||
4365 | 2592 | 0.569173123572 0.583506354755 0.598198044235 0.613257035844 | ||
4366 | 2593 | 0.628692385484 0.644513365897 0.660729471527 0.677350423469 | ||
4367 | 2594 | 0.694386174513 0.711846914284 0.729743074466 0.748085334130 | ||
4368 | 2595 | 0.766884625153 0.786152137727 0.805899325968 0.826137913626 | ||
4369 | 2596 | 0.846879899875 0.868137565214 0.889923477455 0.912250497807 | ||
4370 | 2597 | 0.935131787058 0.958580811849 0.982611351040 1.00723750217 | ||
4371 | 2598 | 1.03247368802 1.05833466323 1.08483552107 1.11199170022 | ||
4372 | 2599 | 1.13981899170 1.16833354586 1.19755187943 1.22749088269 | ||
4373 | 2600 | 1.25816782670 1.28960037057 1.32180656885 1.35480487898 | ||
4374 | 2601 | 1.38861416875 1.42325372386 1.45874325554 1.49510290820 | ||
4375 | 2602 | 1.53235326710 1.57051536612 1.60961069545 1.64966120943 | ||
4376 | 2603 | 1.69068933430 1.73271797601 1.77577052800 1.81987087898 | ||
4377 | 2604 | 1.86504342067 1.91131305556 1.95870520449 2.00724581436 | ||
4378 | 2605 | 2.05696136559 2.10787887964 2.16002592629 2.21343063092 | ||
4379 | 2606 | 2.26812168159 2.32412833598 2.38148042820 2.44020837531 | ||
4380 | 2607 | 2.50034318375 2.56191645546 2.62496039375 2.68950780888 | ||
4381 | 2608 | 2.75559212338 2.82324737697 2.89250823117 2.96340997342 | ||
4382 | 2609 | 3.03598852091 3.11028042381 3.18632286808 3.26415367771 | ||
4383 | 2610 | 3.34381131640 3.42533488859 3.50876413988 3.59413945666 | ||
4384 | 2611 | 3.68150186509 3.77089302916 3.86235524797 3.95593145208 | ||
4385 | 2612 | 4.05166519886 4.14960066683 4.24978264889 4.35225654445 | ||
4386 | 2613 | 4.45706835021 4.56426464980 4.67389260188 4.78599992693 | ||
4387 | 2614 | 4.90063489246 5.01784629656 5.13768344983 5.26019615546 | ||
4388 | 2615 | 5.38543468750 5.51344976708 5.64429253656 5.77801453159 | ||
4389 | 2616 | 5.91466765076 6.05430412297 6.19697647218 6.34273747963 | ||
4390 | 2617 | 6.49164014328 6.64373763437 6.79908325097 6.95773036848 | ||
4391 | 2618 | 7.11973238677 7.28514267401 7.45401450689 7.62640100724 | ||
4392 | 2619 | 7.80235507477 7.98192931583 8.16517596811 8.35214682104 | ||
4393 | 2620 | 8.54289313170 8.73746553625 8.93591395657 9.13828750199 | ||
4394 | 2621 | 9.34463436599 9.55500171769 9.76943558796 9.98798075003 | ||
4395 | 2622 | 10.2106805944 10.4375769980 10.6687101871 10.9041185947 | ||
4396 | 2623 | 11.1438387110 11.3879049278 11.6363493765 11.8892017594 | ||
4397 | 2624 | 12.1464891740 12.4082359309 12.6744633648 12.9451896378 | ||
4398 | 2625 | 13.2204295369 13.5001942632 13.7844912149 14.0733237630 | ||
4399 | 2626 | 14.3666910195 14.6645875995 14.9670033756 15.2739232255 | ||
4400 | 2627 | 15.5853267739 15.9011881267 16.2214755994 16.5461514398 | ||
4401 | 2628 | 16.8751715448 17.2084851710 17.5460346415 17.8877550478 | ||
4402 | 2629 | 18.2335739465 18.5834110545 18.9371779391 19.2947777075 | ||
4403 | 2630 | 19.6561046943 20.0210441476 20.3894719164 20.7612541382 | ||
4404 | 2631 | 21.1362469297 21.5142960799 21.8952367485 22.2788931694 | ||
4405 | 2632 | 22.6650783620 23.0535938511 23.4442293966 23.8367627357 | ||
4406 | 2633 | 24.2309593385 24.6265721790 25.0233415240 25.4209947413 | ||
4407 | 2634 | 25.8192461294 26.2177967719 26.6163344170 27.0145333865 | ||
4408 | 2635 | 27.4120545159 27.8085451281 28.2036390428 28.5969566261 | ||
4409 | 2636 | 28.9881048811 29.3766775831 29.7622554622 30.1444064360 | ||
4410 | 2637 | 30.5226858955 30.8966370461 31.2657913078 31.6296687760 | ||
4411 | 2638 | 31.9877787461 32.3396203044 32.6846829877 33.0224475136 | ||
4412 | 2639 | 33.3523865832 33.6739657590 33.9866444184 34.2898767847 | ||
4413 | 2640 | 34.5831130367 34.8658004968 35.1373848980 35.3973117304 | ||
4414 | 2641 | 35.6450276654 35.8799820566 36.1016285165 36.3094265658 | ||
4415 | 2642 | 36.5028433525 36.6813554379 36.8444506444 36.9916299610 | ||
4416 | 2643 | 37.1224095004 37.2363225014 37.3329213699 37.4117797501 | ||
4417 | 2644 | 37.4724946176 37.5146883855 37.5380110123 37.5421421020 | ||
4418 | 2645 | 37.5267929845 37.4917087640 37.4366703227 37.3614962676 | ||
4419 | 2646 | 37.2660448047 37.1502155293 37.0139511154 36.8572388916 | ||
4420 | 2647 | 36.6801122886 36.4826521426 36.2649878428 36.0272983066 | ||
4421 | 2648 | 35.7698127710 35.4928113865 35.1966256024 34.8816383314 | ||
4422 | 2649 | 34.5482838865 34.1970476786 33.8284656708 33.4431235833 | ||
4423 | 2650 | 33.0416558456 32.6247442962 32.1931166284 31.7475445891 | ||
4424 | 2651 | 31.2888419333 30.8178621438 30.3354959278 29.8426685029 | ||
4425 | 2652 | 29.3403366880 28.8294858202 28.3111265166 27.7862913066 | ||
4426 | 2653 | 27.2560311601 26.7214119413 26.1835108181 25.6434126617 | ||
4427 | 2654 | 25.1022064691 24.5609818480 24.0208256007 23.4828184476 | ||
4428 | 2655 | 22.9480319310 22.4175255421 21.8923441145 21.3735155285 | ||
4429 | 2656 | 20.8620487725 20.3589324078 19.8651334865 19.3811796804 | ||
4430 | 2657 | 18.9059624928 18.4380873284 17.9763069867 17.5195226456 | ||
4431 | 2658 | 17.0667832930 16.6172837130 16.1703611387 15.7254906905 | ||
4432 | 2659 | 15.2822797241 14.8404612154 14.3998863119 13.9605161828 | ||
4433 | 2660 | 13.5224132971 13.0857322600 12.6507103324 12.2176577559 | ||
4434 | 2661 | 11.7869479990 11.3590080324 10.9343087378 10.5133555404 | ||
4435 | 2662 | 10.0966793522 9.68482789870 9.27835749781 8.87782534197 | ||
4436 | 2663 | 8.48378233315 8.09676650607 7.71729706635 7.34586906197 | ||
4437 | 2664 | 6.98294869765 6.62896929382 6.28432788466 5.94938244233 | ||
4438 | 2665 | 5.62444971090 5.30980362242 5.00567427068 4.71224740838 | ||
4439 | 2666 | 4.42966443236 4.15802281910 3.89737697023 3.64773942638 | ||
4440 | 2667 | 3.40908241027 3.18133965095 2.96440845363 2.75815197117 | ||
4441 | 2668 | 2.56240163800 2.37695972851 2.20160200366 2.03608041178 | ||
4442 | 2669 | 1.88012581182 1.73345068992 1.59575184257 1.46671300276 | ||
4443 | 2670 | 1.34600738764 1.23330014959 1.12825071478 1.03051499608 | ||
4444 | 2671 | 0.939747469954 0.855603108908 0.777739163769 0.705816791963 | ||
4445 | 2672 | 0.639502530006 0.578469610219 0.522399123296 0.470981029816 | ||
4446 | 2673 | 0.423915025061 0.380911262601 0.341690943060 0.305986775222 | ||
4447 | 2674 | 0.273543317262 0.244117206352 0.217477285210 0.193404634360 | ||
4448 | 2675 | 0.171692518929 0.152146258809 0.134583030835 0.118831611459 | ||
4449 | 2676 | 0.104732068083 0.921354068799E-01 0.809031845174E-01 0.709070907763E-01 | ||
4450 | 2677 | 0.620285085680E-01 0.541580573775E-01 0.471951256463E-01 0.410473971106E-01 | ||
4451 | 2678 | 0.356303755994E-01 0.308669123055E-01 0.266867390598E-01 0.230260106727E-01 | ||
4452 | 2679 | 0.198268589684E-01 0.170369607149E-01 0.146091212634E-01 0.125008753446E-01 | ||
4453 | 2680 | 0.106741061355E-01 0.909468340042E-02 0.773212123447E-02 0.655925568851E-02 | ||
4454 | 2681 | 0.555194233143E-02 0.468877361378E-02 0.395081572693E-02 0.332136450962E-02 | ||
4455 | 2682 | 0.278571983204E-02 0.233097779005E-02 0.194583996248E-02 0.162043892396E-02 | ||
4456 | 2683 | 0.134617916286E-02 0.111559252332E-02 0.922207276653E-03 0.760429922310E-03 | ||
4457 | 2684 | 0.625438825496E-03 0.513088813997E-03 0.419825878497E-03 0.342611150287E-03 | ||
4458 | 2685 | 0.278853362944E-03 0.226349042308E-03 0.183229709151E-03 0.147915420683E-03 | ||
4459 | 2686 | 0.119074020513E-03 0.955855099509E-04 0.765109970082E-04 0.610657221562E-04 | ||
4460 | 2687 | 0.485957013603E-04 0.385575670812E-04 0.305012262347E-04 0.240549905047E-04 | ||
4461 | 2688 | 0.189128687129E-04 0.148237430271E-04 0.115821806463E-04 0.902066018219E-05 | ||
4462 | 2689 | 0.700301730031E-05 0.541893734405E-05 0.417934370426E-05 0.321254971904E-05 | ||
4463 | 2690 | 0.246105899107E-05 0.187891431187E-05 0.142950900558E-05 0.108378657318E-05 | ||
4464 | 2691 | 0.818765158646E-06 0.616332695334E-06 0.462266744094E-06 0.345440122686E-06 | ||
4465 | 2692 | 0.257179557803E-06 0.190749871834E-06 0.140940743063E-06 0.103736940211E-06 | ||
4466 | 2693 | 0.760562123297E-07 0.555417879291E-07 0.403987704074E-07 0.292656709867E-07 | ||
4467 | 2694 | 0.211139493564E-07 0.151697838554E-07 0.108534092283E-07 0.773227741683E-08 | ||
4468 | 2695 | 0.548504732624E-08 0.387402046690E-08 0.272413437900E-08 0.190702485669E-08 | ||
4469 | 2696 | 0.132898821860E-08 0.921930551550E-09 0.636593990328E-09 0.437510685367E-09 | ||
4470 | 2697 | 0.299261428663E-09 0.203714770399E-09 0.137999439336E-09 0.930225164342E-10 | ||
4471 | 2698 | 0.623917731178E-10 0.416358249882E-10 0.276426287364E-10 0.182572409560E-10 | ||
4472 | 2699 | 0.119951454632E-10 0.783900588080E-11 0.509532288049E-11 0.329387749962E-11 | ||
4473 | 2700 | 0.211756905349E-11 0.135372715118E-11 0.860511670010E-12 0.543854514137E-12 | ||
4474 | 2701 | 0.341725177038E-12 0.213455348138E-12 0.132537912467E-12 0.817980730649E-13 | ||
4475 | 2702 | 0.501744201893E-13 0.305861008054E-13 0.185282367547E-13 0.111526400509E-13 | ||
4476 | 2703 | 0.666990925693E-14 0.396301272154E-14 0.233915277508E-14 0.137146012425E-14 | ||
4477 | 2704 | 0.798661531509E-15 0.461913277108E-15 0.265301027918E-15 0.151307525452E-15 | ||
4478 | 2705 | 0.856815111126E-16 0.481703893300E-16 0.268844199265E-16 0.148939276786E-16 | ||
4479 | 2706 | 0.818966237983E-17 0.446920848007E-17 0.242026149161E-17 0.130052814025E-17 | ||
4480 | 2707 | 0.693363924641E-18 0.366728362591E-18 0.192409613421E-18 0.100130128370E-18 | ||
4481 | 2708 | 0.516790741261E-19 0.264504033268E-19 0.134237123019E-19 0.675445524656E-20 | ||
4482 | 2709 | 0.336929793145E-20 0.166599376503E-20 0.816479156162E-21 0.396558197672E-21 | ||
4483 | 2710 | 0.190858101792E-21 0.910138006694E-22 0.429979178048E-22 0.201224592333E-22 | ||
4484 | 2711 | 0.932733250324E-23 0.428178961067E-23 0.194640275753E-23 0.876046263076E-24 | ||
4485 | 2712 | 0.390350815088E-24 0.172172181666E-24 0.751616288482E-25 0.324712863277E-25 | ||
4486 | 2713 | 0.138808813673E-25 0.587073239122E-26 0.245622410034E-26 0.101645050751E-26 | ||
4487 | 2714 | 0.415995294896E-27 0.168350814693E-27 0.673607066065E-28 0.266441537723E-28 | ||
4488 | 2715 | 0.104169283929E-28 0.402492436964E-29 0.153671452090E-29 0.579672229621E-30 | ||
4489 | 2716 | 0.216003754989E-30 0.794995297471E-31 0.288952520291E-31 0.103700431587E-31 | ||
4490 | 2717 | 0.367417246100E-32 0.128497719214E-32 0.443526407842E-33 0.151064448066E-33 | ||
4491 | 2718 | 0.507637361662E-34 0.168276117370E-34 0.550170526110E-35 0.177380428599E-35 | ||
4492 | 2719 | 0.563864177798E-36 0.176697293629E-36 0.545754498703E-37 0.166112195927E-37 | ||
4493 | 2720 | 0.498157321241E-38 0.147168768101E-38 0.428224558117E-39 0.122703300367E-39 | ||
4494 | 2721 | 0.346171262813E-40 0.961383038767E-41 0.262780150151E-41 0.706804147888E-42 | ||
4495 | 2722 | 0.187040020182E-42 0.486875476964E-43 0.124642883265E-43 0.313761833267E-44 | ||
4496 | 2723 | 0.776483422028E-45 0.188877230780E-45 0.451500030107E-46 0.106042918795E-46 | ||
4497 | 2724 | 0.244661591961E-47 0.554401344799E-48 0.123359003343E-48 0.269475280169E-49 | ||
4498 | 2725 | 0.577805421628E-50 0.121582681734E-50 0.251016251653E-51 0.508375220126E-52 | ||
4499 | 2726 | 0.100979114966E-52 0.196677885397E-53 0.375550503693E-54 0.702881415678E-55 | ||
4500 | 2727 | 0.128916569447E-55 0.231665061842E-56 0.407802374751E-57 0.703054253013E-58 | ||
4501 | 2728 | 0.118683548788E-58 0.196140743343E-59 0.317273714141E-60 0.502230571313E-61 | ||
4502 | 2729 | 0.777838170754E-62 0.117843934985E-62 0.174611376422E-63 0.252988784796E-64 | ||
4503 | 2730 | 0.358352386953E-65 0.496154938427E-66 0.671337478965E-67 0.887565804351E-68 | ||
4504 | 2731 | 0.114634909535E-68 0.144614407828E-69 0.178158863813E-70 0.214303183511E-71 | ||
4505 | 2732 | 0.251652111883E-72 0.288436465830E-73 0.322630728265E-74 0.352125258264E-75 | ||
4506 | 2733 | 0.374935071635E-76 0.389417675668E-77 0.394467313289E-78 0.389653952103E-79 | ||
4507 | 2734 | 0.375282861550E-80 0.352363459731E-81 0.322491664134E-82 0.287664848831E-83 | ||
4508 | 2735 | 0.250059413172E-84 0.211805622320E-85 0.174792093459E-86 0.140524076982E-87 | ||
4509 | 2736 | 0.110047844354E-88 0.839409674281E-90 0.623577569449E-91 0.451124388899E-92 | ||
4510 | 2737 | 0.317804209086E-93 0.217997671719E-94 0.145595174332E-95 0.946717241597E-97 | ||
4511 | 2738 | 0.599304659836E-98 0.00000000000 0.00000000000 0.00000000000 | ||
4512 | 2739 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4513 | 2740 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4514 | 2741 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4515 | 2742 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4516 | 2743 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4517 | 2744 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4518 | 2745 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4519 | 2746 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4520 | 2747 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4521 | 2748 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4522 | 2749 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4523 | 2750 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4524 | 2751 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4525 | 2752 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4526 | 2753 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4527 | 2754 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4528 | 2755 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4529 | 2756 | 0.00000000000 0.00000000000 0.00000000000 0.00000000000 | ||
4530 | 2757 | Valence charge follows | ||
4531 | 2758 | 0.465279041133E-14 0.188459973929E-13 0.429396598429E-13 0.773044219125E-13 | ||
4532 | 2759 | 0.122321820231E-12 0.178384578640E-12 0.245896910622E-12 0.325274829635E-12 | ||
4533 | 2760 | 0.416946467543E-12 0.521352401357E-12 0.638945988494E-12 0.770193710789E-12 | ||
4534 | 2761 | 0.915575527459E-12 0.107558523727E-11 0.125073085015E-11 0.144153496844E-11 | ||
4535 | 2762 | 0.164853517810E-11 0.187228445009E-11 0.211335155216E-11 0.237232147141E-11 | ||
4536 | 2763 | 0.264979584774E-11 0.294639341864E-11 0.326275047547E-11 0.359952133168E-11 | ||
4537 | 2764 | 0.395737880305E-11 0.433701470049E-11 0.473914033561E-11 0.516448703934E-11 | ||
4538 | 2765 | 0.561380669409E-11 0.608787227958E-11 0.658747843292E-11 0.711344202314E-11 | ||
4539 | 2766 | 0.766660274060E-11 0.824782370165E-11 0.885799206898E-11 0.949801968793E-11 | ||
4540 | 2767 | 0.101688437394E-10 0.108714274094E-10 0.116067605762E-10 0.123758605151E-10 | ||
4541 | 2768 | 0.131797726212E-10 0.140195711512E-10 0.148963599844E-10 0.158112734026E-10 | ||
4542 | 2769 | 0.167654768910E-10 0.177601679595E-10 0.187965769849E-10 0.198759680752E-10 | ||
4543 | 2770 | 0.209996399558E-10 0.221689268790E-10 0.233851995566E-10 0.246498661165E-10 | ||
4544 | 2771 | 0.259643730842E-10 0.273302063894E-10 0.287488923986E-10 0.302219989741E-10 | ||
4545 | 2772 | 0.317511365606E-10 0.333379592993E-10 0.349841661712E-10 0.366915021693E-10 | ||
4546 | 2773 | 0.384617595012E-10 0.402967788227E-10 0.421984505029E-10 0.441687159218E-10 | ||
4547 | 2774 | 0.462095688015E-10 0.483230565715E-10 0.505112817688E-10 0.527764034743E-10 | ||
4548 | 2775 | 0.551206387860E-10 0.575462643298E-10 0.600556178096E-10 0.626510995961E-10 | ||
4549 | 2776 | 0.653351743581E-10 0.681103727338E-10 0.709792930461E-10 0.739446030619E-10 | ||
4550 | 2777 | 0.770090417956E-10 0.801754213600E-10 0.834466288637E-10 0.868256283578E-10 | ||
4551 | 2778 | 0.903154628319E-10 0.939192562619E-10 0.976402157097E-10 0.101481633477E-09 | ||
4552 | 2779 | 0.105446889313E-09 0.109539452682E-09 0.113762885086E-09 0.118120842445E-09 | ||
4553 | 2780 | 0.122617077545E-09 0.127255442542E-09 0.132039891531E-09 0.136974483188E-09 | ||
4554 | 2781 | 0.142063383466E-09 0.147310868374E-09 0.152721326817E-09 0.158299263517E-09 | ||
4555 | 2782 | 0.164049301997E-09 0.169976187656E-09 0.176084790911E-09 0.182380110422E-09 | ||
4556 | 2783 | 0.188867276406E-09 0.195551554023E-09 0.202438346865E-09 0.209533200516E-09 | ||
4557 | 2784 | 0.216841806219E-09 0.224370004626E-09 0.232123789646E-09 0.240109312399E-09 | ||
4558 | 2785 | 0.248332885258E-09 0.256800986003E-09 0.265520262081E-09 0.274497534971E-09 | ||
4559 | 2786 | 0.283739804659E-09 0.293254254236E-09 0.303048254603E-09 0.313129369302E-09 | ||
4560 | 2787 | 0.323505359471E-09 0.334184188917E-09 0.345174029333E-09 0.356483265631E-09 | ||
4561 | 2788 | 0.368120501428E-09 0.380094564656E-09 0.392414513327E-09 0.405089641441E-09 | ||
4562 | 2789 | 0.418129485040E-09 0.431543828424E-09 0.445342710522E-09 0.459536431422E-09 | ||
4563 | 2790 | 0.474135559074E-09 0.489150936159E-09 0.504593687134E-09 0.520475225459E-09 | ||
4564 | 2791 | 0.536807261004E-09 0.553601807646E-09 0.570871191063E-09 0.588628056723E-09 | ||
4565 | 2792 | 0.606885378074E-09 0.625656464951E-09 0.644954972188E-09 0.664794908454E-09 | ||
4566 | 2793 | 0.685190645313E-09 0.706156926517E-09 0.727708877528E-09 0.749862015294E-09 | ||
4567 | 2794 | 0.772632258263E-09 0.796035936658E-09 0.820089803011E-09 0.844811042967E-09 | ||
4568 | 2795 | 0.870217286362E-09 0.896326618581E-09 0.923157592208E-09 0.950729238971E-09 | ||
4569 | 2796 | 0.979061081989E-09 0.100817314834E-08 0.103808598192E-08 0.106882065669E-08 | ||
4570 | 2797 | 0.110039879017E-08 0.113284255737E-08 0.116617470501E-08 0.120041856611E-08 | ||
4571 | 2798 | 0.123559807501E-08 0.127173778267E-08 0.130886287246E-08 0.134699917629E-08 | ||
4572 | 2799 | 0.138617319114E-08 0.142641209609E-08 0.146774376968E-08 0.151019680780E-08 | ||
4573 | 2800 | 0.155380054198E-08 0.159858505813E-08 0.164458121585E-08 0.169182066811E-08 | ||
4574 | 2801 | 0.174033588152E-08 0.179016015707E-08 0.184132765142E-08 0.189387339870E-08 | ||
4575 | 2802 | 0.194783333291E-08 0.200324431085E-08 0.206014413563E-08 0.211857158084E-08 | ||
4576 | 2803 | 0.217856641524E-08 0.224016942814E-08 0.230342245543E-08 0.236836840622E-08 | ||
4577 | 2804 | 0.243505129019E-08 0.250351624566E-08 0.257380956833E-08 0.264597874073E-08 | ||
4578 | 2805 | 0.272007246251E-08 0.279614068140E-08 0.287423462501E-08 0.295440683345E-08 | ||
4579 | 2806 | 0.303671119270E-08 0.312120296893E-08 0.320793884360E-08 0.329697694954E-08 | ||
4580 | 2807 | 0.338837690787E-08 0.348219986588E-08 0.357850853588E-08 0.367736723508E-08 | ||
4581 | 2808 | 0.377884192636E-08 0.388300026020E-08 0.398991161764E-08 0.409964715427E-08 | ||
4582 | 2809 | 0.421227984539E-08 0.432788453237E-08 0.444653797002E-08 0.456831887538E-08 | ||
4583 | 2810 | 0.469330797754E-08 0.482158806888E-08 0.495324405753E-08 0.508836302119E-08 | ||
4584 | 2811 | 0.522703426229E-08 0.536934936456E-08 0.551540225110E-08 0.566528924378E-08 | ||
4585 | 2812 | 0.581910912430E-08 0.597696319671E-08 0.613895535152E-08 0.630519213149E-08 | ||
4586 | 2813 | 0.647578279902E-08 0.665083940530E-08 0.683047686120E-08 0.701481300993E-08 | ||
4587 | 2814 | 0.720396870162E-08 0.739806786969E-08 0.759723760922E-08 0.780160825732E-08 | ||
4588 | 2815 | 0.801131347550E-08 0.822649033411E-08 0.844727939903E-08 0.867382482041E-08 | ||
4589 | 2816 | 0.890627442378E-08 0.914477980340E-08 0.938949641802E-08 0.964058368905E-08 | ||
4590 | 2817 | 0.989820510121E-08 0.101625283058E-07 0.104337252263E-07 0.107119721674E-07 | ||
4591 | 2818 | 0.109974499256E-07 0.112903439038E-07 0.115908442282E-07 0.118991458680E-07 | ||
4592 | 2819 | 0.122154487585E-07 0.125399579276E-07 0.128728836243E-07 0.132144414523E-07 | ||
4593 | 2820 | 0.135648525049E-07 0.139243435052E-07 0.142931469486E-07 0.146715012495E-07 | ||
4594 | 2821 | 0.150596508917E-07 0.154578465820E-07 0.158663454088E-07 0.162854110036E-07 | ||
4595 | 2822 | 0.167153137076E-07 0.171563307412E-07 0.176087463797E-07 0.180728521313E-07 | ||
4596 | 2823 | 0.185489469215E-07 0.190373372809E-07 0.195383375383E-07 0.200522700186E-07 | ||
4597 | 2824 | 0.205794652460E-07 0.211202621517E-07 0.216750082875E-07 0.222440600442E-07 | ||
4598 | 2825 | 0.228277828766E-07 0.234265515326E-07 0.240407502898E-07 0.246707731968E-07 | ||
4599 | 2826 | 0.253170243213E-07 0.259799180045E-07 0.266598791213E-07 0.273573433480E-07 | ||
4600 | 2827 | 0.280727574360E-07 0.288065794930E-07 0.295592792713E-07 0.303313384625E-07 | ||
4601 | 2828 | 0.311232510012E-07 0.319355233751E-07 0.327686749436E-07 0.336232382643E-07 | ||
4602 | 2829 | 0.344997594279E-07 0.353987984010E-07 0.363209293790E-07 0.372667411460E-07 | ||
4603 | 2830 | 0.382368374455E-07 0.392318373598E-07 0.402523756986E-07 0.412991033985E-07 | ||
4604 | 2831 | 0.423726879315E-07 0.434738137249E-07 0.446031825907E-07 0.457615141673E-07 | ||
4605 | 2832 | 0.469495463708E-07 0.481680358593E-07 0.494177585075E-07 0.506995098946E-07 | ||
4606 | 2833 | 0.520141058038E-07 0.533623827348E-07 0.547451984290E-07 0.561634324080E-07 | ||
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4610 | 2837 | 0.782669592045E-07 0.802870018002E-07 0.823586803893E-07 0.844833085235E-07 | ||
4611 | 2838 | 0.866622330934E-07 0.888968351735E-07 0.911885308893E-07 0.935387723058E-07 | ||
4612 | 2839 | 0.959490483393E-07 0.984208856910E-07 0.100955849806E-06 0.103555545855E-06 | ||
4613 | 2840 | 0.106221619741E-06 0.108955759136E-06 0.111759694532E-06 0.114635200338E-06 | ||
4614 | 2841 | 0.117584095982E-06 0.120608247060E-06 0.123709566507E-06 0.126890015790E-06 | ||
4615 | 2842 | 0.130151606149E-06 0.133496399850E-06 0.136926511484E-06 0.140444109292E-06 | ||
4616 | 2843 | 0.144051416526E-06 0.147750712844E-06 0.151544335740E-06 0.155434682011E-06 | ||
4617 | 2844 | 0.159424209262E-06 0.163515437443E-06 0.167710950437E-06 0.172013397676E-06 | ||
4618 | 2845 | 0.176425495808E-06 0.180950030395E-06 0.185589857669E-06 0.190347906315E-06 | ||
4619 | 2846 | 0.195227179318E-06 0.200230755840E-06 0.205361793156E-06 0.210623528632E-06 | ||
4620 | 2847 | 0.216019281760E-06 0.221552456240E-06 0.227226542114E-06 0.233045117956E-06 | ||
4621 | 2848 | 0.239011853122E-06 0.245130510047E-06 0.251404946610E-06 0.257839118553E-06 | ||
4622 | 2849 | 0.264437081966E-06 0.271202995830E-06 0.278141124629E-06 0.285255841027E-06 | ||
4623 | 2850 | 0.292551628609E-06 0.300033084703E-06 0.307704923256E-06 0.315571977801E-06 | ||
4624 | 2851 | 0.323639204489E-06 0.331911685199E-06 0.340394630729E-06 0.349093384071E-06 | ||
4625 | 2852 | 0.358013423760E-06 0.367160367321E-06 0.376539974791E-06 0.386158152338E-06 | ||
4626 | 2853 | 0.396020955972E-06 0.406134595348E-06 0.416505437664E-06 0.427140011663E-06 | ||
4627 | 2854 | 0.438045011736E-06 0.449227302125E-06 0.460693921234E-06 0.472452086059E-06 | ||
4628 | 2855 | 0.484509196716E-06 0.496872841094E-06 0.509550799626E-06 0.522551050178E-06 | ||
4629 | 2856 | 0.535881773063E-06 0.549551356187E-06 0.563568400320E-06 0.577941724509E-06 | ||
4630 | 2857 | 0.592680371618E-06 0.607793614020E-06 0.623290959430E-06 0.639182156884E-06 | ||
4631 | 2858 | 0.655477202877E-06 0.672186347649E-06 0.689320101641E-06 0.706889242107E-06 | ||
4632 | 2859 | 0.724904819900E-06 0.743378166435E-06 0.762320900816E-06 0.781744937162E-06 | ||
4633 | 2860 | 0.801662492109E-06 0.822086092508E-06 0.843028583319E-06 0.864503135706E-06 | ||
4634 | 2861 | 0.886523255345E-06 0.909102790931E-06 0.932255942922E-06 0.955997272489E-06 | ||
4635 | 2862 | 0.980341710706E-06 0.100530456797E-05 0.103090154368E-05 0.105714873612E-05 | ||
4636 | 2863 | 0.108406265265E-05 0.111166022012E-05 0.113995879558E-05 0.116897617724E-05 | ||
4637 | 2864 | 0.119873061572E-05 0.122924082559E-05 0.126052599722E-05 0.129260580890E-05 | ||
4638 | 2865 | 0.132550043934E-05 0.135923058039E-05 0.139381745019E-05 0.142928280658E-05 | ||
4639 | 2866 | 0.146564896095E-05 0.150293879229E-05 0.154117576182E-05 0.158038392776E-05 | ||
4640 | 2867 | 0.162058796070E-05 0.166181315922E-05 0.170408546597E-05 0.174743148418E-05 | ||
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4642 | 2869 | 0.198124676871E-05 0.203163290331E-05 0.208329894593E-05 0.213627743188E-05 | ||
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4647 | 2874 | 0.327361569101E-05 0.335684017606E-05 0.344218019457E-05 0.352968964682E-05 | ||
4648 | 2875 | 0.361942381537E-05 0.371143940116E-05 0.380579456042E-05 0.390254894270E-05 | ||
4649 | 2876 | 0.400176372990E-05 0.410350167636E-05 0.420782715002E-05 0.431480617474E-05 | ||
4650 | 2877 | 0.442450647380E-05 0.453699751450E-05 0.465235055416E-05 0.477063868719E-05 | ||
4651 | 2878 | 0.489193689365E-05 0.501632208905E-05 0.514387317558E-05 0.527467109477E-05 | ||
4652 | 2879 | 0.540879888167E-05 0.554634172047E-05 0.568738700183E-05 0.583202438171E-05 | ||
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4657 | 2884 | 0.893963734565E-05 0.916724753372E-05 0.940067599912E-05 0.964007314295E-05 | ||
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4659 | 2886 | 0.109321393581E-04 0.112107390076E-04 0.114964786942E-04 0.117895441942E-04 | ||
4660 | 2887 | 0.120901263021E-04 0.123984209779E-04 0.127146295006E-04 0.130389586264E-04 | ||
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4662 | 2889 | 0.147900543488E-04 0.151677771348E-04 0.155552357395E-04 0.159526871758E-04 | ||
4663 | 2890 | 0.163603956479E-04 0.167786327807E-04 0.172076778566E-04 0.176478180636E-04 | ||
4664 | 2891 | 0.180993487519E-04 0.185625737021E-04 0.190378054039E-04 0.195253653471E-04 | ||
4665 | 2892 | 0.200255843240E-04 0.205388027461E-04 0.210653709732E-04 0.216056496582E-04 | ||
4666 | 2893 | 0.221600101065E-04 0.227288346517E-04 0.233125170490E-04 0.239114628857E-04 | ||
4667 | 2894 | 0.245260900118E-04 0.251568289907E-04 0.258041235709E-04 0.264684311815E-04 | ||
4668 | 2895 | 0.271502234510E-04 0.278499867523E-04 0.285682227746E-04 0.293054491248E-04 | ||
4669 | 2896 | 0.300621999587E-04 0.308390266461E-04 0.316364984696E-04 0.324552033610E-04 | ||
4670 | 2897 | 0.332957486762E-04 0.341587620134E-04 0.350448920743E-04 0.359548095737E-04 | ||
4671 | 2898 | 0.368892081992E-04 0.378488056255E-04 0.388343445853E-04 0.398465940021E-04 | ||
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4677 | 2904 | 0.689927390270E-04 0.708600663294E-04 0.727829834439E-04 0.747634915208E-04 | ||
4678 | 2905 | 0.768036857847E-04 0.789057611400E-04 0.810720181614E-04 0.833048694957E-04 | ||
4679 | 2906 | 0.856068467055E-04 0.879806075870E-04 0.904289439969E-04 0.929547902251E-04 | ||
4680 | 2907 | 0.955612319540E-04 0.982515158464E-04 0.101029059810E-03 0.103897463985E-03 | ||
4681 | 2908 | 0.106860522515E-03 0.109922236147E-03 0.113086825738E-03 0.116358746717E-03 | ||
4682 | 2909 | 0.119742704589E-03 0.123243671550E-03 0.126866904293E-03 0.130617963102E-03 | ||
4683 | 2910 | 0.134502732324E-03 0.138527442315E-03 0.142698692987E-03 0.147023479051E-03 | ||
4684 | 2911 | 0.151509217109E-03 0.156163774710E-03 0.160995501520E-03 0.166013262781E-03 | ||
4685 | 2912 | 0.171226475202E-03 0.176645145487E-03 0.182279911678E-03 0.188142087531E-03 | ||
4686 | 2913 | 0.194243710158E-03 0.200597591158E-03 0.207217371512E-03 0.214117580522E-03 | ||
4687 | 2914 | 0.221313699085E-03 0.228822227634E-03 0.236660759079E-03 0.244848057144E-03 | ||
4688 | 2915 | 0.253404140471E-03 0.262350372942E-03 0.271709560668E-03 0.281506056146E-03 | ||
4689 | 2916 | 0.291765870108E-03 0.302516791646E-03 0.313788517202E-03 0.325612789108E-03 | ||
4690 | 2917 | 0.338023544355E-03 0.351057074369E-03 0.364752196594E-03 0.379150438749E-03 | ||
4691 | 2918 | 0.394296236713E-03 0.410237147017E-03 0.427024075040E-03 0.444711520047E-03 | ||
4692 | 2919 | 0.463357838310E-03 0.483025525651E-03 0.503781520806E-03 0.525697531158E-03 | ||
4693 | 2920 | 0.548850382457E-03 0.573322394283E-03 0.599201783142E-03 0.626583095176E-03 | ||
4694 | 2921 | 0.655567670673E-03 0.686264142667E-03 0.718788972095E-03 0.753267022176E-03 | ||
4695 | 2922 | 0.789832174819E-03 0.828627992111E-03 0.869808426123E-03 0.913538580494E-03 | ||
4696 | 2923 | 0.959995527530E-03 0.100936918476E-02 0.106186325521E-02 0.111769623595E-02 | ||
4697 | 2924 | 0.117710249975E-02 0.124033345495E-02 0.130765878932E-02 0.137936780349E-02 | ||
4698 | 2925 | 0.145577084053E-02 0.153720081837E-02 0.162401487210E-02 0.171659611401E-02 | ||
4699 | 2926 | 0.181535551951E-02 0.192073394756E-02 0.203320430501E-02 0.215327386479E-02 | ||
4700 | 2927 | 0.228148674834E-02 0.241842658369E-02 0.256471935111E-02 0.272103642897E-02 | ||
4701 | 2928 | 0.288809785345E-02 0.306667580641E-02 0.325759834678E-02 0.346175340161E-02 | ||
4702 | 2929 | 0.368009303411E-02 0.391363800686E-02 0.416348265970E-02 0.443080012276E-02 | ||
4703 | 2930 | 0.471684788642E-02 0.502297375124E-02 0.535062218232E-02 0.570134109373E-02 | ||
4704 | 2931 | 0.607678909039E-02 0.647874319607E-02 0.690910709785E-02 0.736991993914E-02 | ||
4705 | 2932 | 0.786336569483E-02 0.839178316405E-02 0.895767661798E-02 0.956372714162E-02 | ||
4706 | 2933 | 0.102128047109E-01 0.109079810479E-01 0.116525432999E-01 0.124500085886E-01 | ||
4707 | 2934 | 0.133041394792E-01 0.142189604213E-01 0.151987752141E-01 0.162481855523E-01 | ||
4708 | 2935 | 0.173721107101E-01 0.185758084235E-01 0.198648970327E-01 0.212453789481E-01 | ||
4709 | 2936 | 0.227236655062E-01 0.243066032828E-01 0.260015019325E-01 0.278161636254E-01 | ||
4710 | 2937 | 0.297589141523E-01 0.318386357722E-01 0.340648018742E-01 0.364475135299E-01 | ||
4711 | 2938 | 0.389975380067E-01 0.417263493194E-01 0.446461708882E-01 0.477700203770E-01 | ||
4712 | 2939 | 0.511117567781E-01 0.546861298089E-01 0.585088316823E-01 0.625965513064E-01 | ||
4713 | 2940 | 0.669670309636E-01 0.716391255124E-01 0.766328641469E-01 0.819695147370E-01 | ||
4714 | 2941 | 0.876716507641E-01 0.937632208510E-01 0.100269620871 0.107217768602 | ||
4715 | 2942 | 0.114636180879 0.122555053159 0.131006341413 0.140023846213 | ||
4716 | 2943 | 0.149643298850 0.159902449311 0.170841155863 0.182501475995 | ||
4717 | 2944 | 0.194927758399 0.208166735619 0.222267616963 0.237282181200 | ||
4718 | 2945 | 0.253264868501 0.270272871032 0.288366221508 0.307607878966 | ||
4719 | 2946 | 0.328063810919 0.349803070956 0.372897870789 0.397423645619 | ||
4720 | 2947 | 0.423459111610 0.451086314143 0.480390665413 0.511460969831 | ||
4721 | 2948 | 0.544389435545 0.579271670300 0.616206659733 0.655296726066 | ||
4722 | 2949 | 0.696647465036 0.740367658820 0.786569162541 0.835366761889 | ||
4723 | 2950 | 0.886877999265 0.941222965765 0.998524056272 1.05890568485 | ||
4724 | 2951 | 1.12249395757 1.18941630003 1.25980103656 1.33377691849 | ||
4725 | 2952 | 1.41147259874 1.49301605014 1.57853392511 1.66815085456 | ||
4726 | 2953 | 1.76198868412 1.86016564616 1.96279546655 2.06998640545 | ||
4727 | 2954 | 2.18184023217 2.29845113460 2.41990456465 2.54627602175 | ||
4728 | 2955 | 2.67762977752 2.81401754560 2.95547710202 3.10203086207 | ||
4729 | 2956 | 3.25368442165 3.41042507173 3.57222029653 3.73901626692 | ||
4730 | 2957 | 3.91073634264 4.08727959792 4.26851938698 4.45430196722 | ||
4731 | 2958 | 4.64444519936 4.83873734518 5.03693598481 5.23876707641 | ||
4732 | 2959 | 5.44392418226 5.65206788556 5.86282542293 6.07579055742 | ||
4733 | 2960 | 6.29052371640 6.50655241820 6.72337200979 6.94044673620 | ||
4734 | 2961 | 7.15721115994 7.37307194610 7.58741002477 7.79958313905 | ||
4735 | 2962 | 8.00892878183 8.21476751942 8.41640669449 8.61314449458 | ||
4736 | 2963 | 8.80427436575 8.98908974421 9.16688907159 9.33698105240 | ||
4737 | 2964 | 9.49869010522 9.65136195236 9.79436928612 9.92711744433 | ||
4738 | 2965 | 10.0490500225 10.1596543459 10.2584667225 10.3450773947 | ||
4739 | 2966 | 10.4191351097 10.4803512274 10.5285032901 10.5634379812 | ||
4740 | 2967 | 10.5850734076 10.5934006488 10.5884845248 10.5704635472 | ||
4741 | 2968 | 10.5395490302 10.4960233504 10.4402373634 10.3726069938 | ||
4742 | 2969 | 10.2936090368 10.2037762209 10.1036915971 9.99398233529 | ||
4743 | 2970 | 9.87531301876 9.74837854148 9.61389672176 9.47260075330 | ||
4744 | 2971 | 9.32523162092 9.17253061168 9.01523205310 8.85405640940 | ||
4745 | 2972 | 8.68970386320 8.52284850454 8.35413324155 8.18416553749 | ||
4746 | 2973 | 8.01351406734 7.84270637446 7.67222759321 7.50252031231 | ||
4747 | 2974 | 7.33398547370 7.16698456545 7.00184195247 6.83884546131 | ||
4748 | 2975 | 6.67824636117 6.52025961907 6.36506435200 6.21280450431 | ||
4749 | 2976 | 6.06358975990 5.91749671219 5.77457033003 5.63482577243 | ||
4750 | 2977 | 5.49825061554 5.36480755974 5.23443767645 5.10706423154 | ||
4751 | 2978 | 4.98259707742 4.86093753884 4.74198362257 4.62563526001 | ||
4752 | 2979 | 4.51179914326 4.40039254088 4.29134527850 4.18459883739 | ||
4753 | 2980 | 4.08010159121 3.97780169835 3.87764418492 3.77957335282 | ||
4754 | 2981 | 3.68353209673 3.58946279741 3.49730786681 3.40701019762 | ||
4755 | 2982 | 3.31851359862 3.23176317347 3.14670563063 3.06328961375 | ||
4756 | 2983 | 2.98146585087 2.90118747837 2.82241026147 2.74509259300 | ||
4757 | 2984 | 2.66919533272 2.59468210918 2.52151921858 2.44967567796 | ||
4758 | 2985 | 2.37912318471 2.30983606558 2.24179120095 2.17496793018 | ||
4759 | 2986 | 2.10934794072 2.04491514398 1.98165553979 1.91955707239 | ||
4760 | 2987 | 1.85860947981 1.79880413862 1.74013390582 1.68259295954 | ||
4761 | 2988 | 1.62617663995 1.57088129177 1.51670410944 1.46364298606 | ||
4762 | 2989 | 1.41169636700 1.36086310875 1.31114234383 1.26253335228 | ||
4763 | 2990 | 1.21503543985 1.16864782364 1.12336952499 1.07919927004 | ||
4764 | 2991 | 1.03613539793 0.994175776669 0.953317726721 0.913557952134 | ||
4765 | 2992 | 0.874892479251 0.837316602845 0.800824839579 0.765410888686 | ||
4766 | 2993 | 0.731067599741 0.697786947443 0.665560013164 0.634376973387 | ||
4767 | 2994 | 0.604227094649 0.575098734991 0.546979351724 0.519855515341 | ||
4768 | 2995 | 0.493712929359 0.468536455857 0.444310146434 0.421017278253 | ||
4769 | 2996 | 0.398640394825 0.377161351108 0.356561362476 0.336821057079 | ||
4770 | 2997 | 0.317920531058 0.299839406084 0.282556888654 0.266051830566 | ||
4771 | 2998 | 0.250302790016 0.235288092749 0.220985892731 0.207374231819 | ||
4772 | 2999 | 0.194431097968 0.182134481522 0.170462429212 0.159393095519 | ||
4773 | 3000 | 0.148904791113 0.138976028142 0.129585562195 0.120712430814 | ||
4774 | 3001 | 0.112335988493 0.104435938136 0.969923590212E-01 0.899857313253E-01 | ||
4775 | 3002 | 0.833969573301E-01 0.772073794587E-01 0.713987953130E-01 0.659534699143E-01 | ||
4776 | 3003 | 0.608541453627E-01 0.560840481462E-01 0.516268943337E-01 0.474668928893E-01 | ||
4777 | 3004 | 0.435887473383E-01 0.399776560069E-01 0.366193110421E-01 0.334998964007E-01 | ||
4778 | 3005 | 0.306060849762E-01 0.279250350050E-01 0.254443858748E-01 0.231522534284E-01 | ||
4779 | 3006 | 0.210372248345E-01 0.190883530732E-01 0.172951510664E-01 0.156475854619E-01 | ||
4780 | 3007 | 0.141360700690E-01 0.127514589315E-01 0.114850390171E-01 0.103285224984E-01 | ||
4781 | 3008 | 0.927403859998E-02 0.831412498934E-02 0.744171869298E-02 0.665014652700E-02 | ||
4782 | 3009 | 0.593311503866E-02 0.528469996491E-02 0.469933522321E-02 0.417180145932E-02 | ||
4783 | 3010 | 0.369721418585E-02 0.327101155315E-02 0.288894180193E-02 0.254705045225E-02 | ||
4784 | 3011 | 0.224166728880E-02 0.196939320522E-02 0.172708697242E-02 0.151185199622E-02 | ||
4785 | 3012 | 0.132102312901E-02 0.115215359840E-02 0.100300211293E-02 0.871520201089E-03 | ||
4786 | 3013 | 0.755839835830E-03 0.654261391522E-03 0.565241975094E-03 0.487384167503E-03 | ||
4787 | 3014 | 0.419425205942E-03 0.360226631486E-03 0.308764421245E-03 0.264119618701E-03 | ||
4788 | 3015 | 0.225469470724E-03 0.192079074952E-03 0.163293536779E-03 0.138530631150E-03 | ||
4789 | 3016 | 0.117273960759E-03 0.990665990807E-04 0.835052039540E-04 0.702345851277E-04 | ||
4790 | 3017 | 0.589427073218E-04 0.493561088795E-04 0.412357149855E-04 0.343730236727E-04 | ||
4791 | 3018 | 0.285866423974E-04 0.237191528083E-04 0.196342814253E-04 0.162143542564E-04 | ||
4792 | 3019 | 0.133580138816E-04 0.109781781833E-04 0.900022069003E-05 0.736035338287E-05 | ||
4793 | 3020 | 0.600419377646E-05 0.488549910129E-05 0.396505146589E-05 0.320967894356E-05 | ||
4794 | 3021 | 0.259139859727E-05 0.208666851239E-05 0.167573694002E-05 0.134207765450E-05 | ||
4795 | 3022 | 0.107190158939E-05 0.853735731777E-06 0.678061120300E-06 0.537002605696E-06 | ||
4796 | 3023 | 0.424063791516E-06 0.333901276976E-06 0.262132973509E-06 0.205175862557E-06 | ||
4797 | 3024 | 0.160109106155E-06 0.124558915705E-06 0.966020307145E-07 0.746850605490E-07 | ||
4798 | 3025 | 0.575573015331E-07 0.442149617550E-07 0.338550098861E-07 0.258371148469E-07 | ||
4799 | 3026 | 0.196523643392E-07 0.148976399402E-07 0.112547062926E-07 0.847318554217E-08 | ||
4800 | 3027 | 0.635678112986E-08 0.475212506904E-08 0.353980546385E-08 0.262719198247E-08 | ||
4801 | 3028 | 0.194269530004E-08 0.143119024143E-08 0.105038598993E-08 0.767959250258E-09 | ||
4802 | 3029 | 0.559298555670E-09 0.405736229778E-09 0.293167948938E-09 0.210979163395E-09 | ||
4803 | 3030 | 0.151213484013E-09 0.107931092879E-09 0.767157749694E-10 0.542977071231E-10 | ||
4804 | 3031 | 0.382660290733E-10 0.268507541499E-10 0.187580013989E-10 0.130460527272E-10 | ||
4805 | 3032 | 0.903252954061E-11 0.622518482927E-11 0.427053519459E-11 0.291590816093E-11 | ||
4806 | 3033 | 0.198153081294E-11 0.134009912747E-11 0.901893911686E-12 0.603989552299E-12 | ||
4807 | 3034 | 0.402468144095E-12 0.266829625993E-12 0.175998527502E-12 0.115485677480E-12 | ||
4808 | 3035 | 0.753811277539E-13 0.489422014658E-13 0.316054030196E-13 0.202986129039E-13 | ||
4809 | 3036 | 0.129648786152E-13 0.823449763032E-14 0.520045620057E-14 0.326550381603E-14 | ||
4810 | 3037 | 0.203859858623E-14 0.126518482085E-14 0.780520873500E-15 0.478619653761E-15 | ||
4811 | 3038 | 0.291701556880E-15 0.176683307709E-15 0.106347375244E-15 0.636059893434E-16 | ||
4812 | 3039 | 0.377984772193E-16 0.223162022775E-16 0.130888101032E-16 0.762566441456E-17 | ||
4813 | 3040 | 0.441281943411E-17 0.253617030879E-17 0.144752755327E-17 0.820395638447E-18 | ||
4814 | 3041 | 0.461667560048E-18 0.257932364948E-18 0.143058362575E-18 0.787610609194E-19 | ||
4815 | 3042 | 0.430388076585E-19 0.233409340486E-19 0.125615723693E-19 0.670803741639E-20 | ||
4816 | 3043 | 0.355410328159E-20 0.186811914578E-20 0.974036832943E-21 0.503730494907E-21 | ||
4817 | 3044 | 0.258361845761E-21 0.131407587246E-21 0.662717618297E-22 0.331364600536E-22 | ||
4818 | 3045 | 0.164250291140E-22 0.807013792070E-23 0.392990695214E-23 0.189653648586E-23 | ||
4819 | 3046 | 0.906918510420E-24 0.429688115115E-24 0.201681321745E-24 0.937678348705E-25 | ||
4820 | 3047 | 0.431783389282E-25 0.196901539819E-25 0.889098898271E-26 0.397479537352E-26 | ||
4821 | 3048 | 0.175909180821E-26 0.770576668291E-27 0.334072489755E-27 0.143319823070E-27 | ||
4822 | 3049 | 0.608352037064E-28 0.255463323633E-28 0.106112863640E-28 0.435926877481E-29 | ||
4823 | 3050 | 0.177094423706E-29 0.711345323192E-30 0.282473934072E-30 0.110875538764E-30 | ||
4824 | 3051 | 0.430119310011E-31 0.164882107125E-31 0.624488218294E-32 0.233654965045E-32 | ||
4825 | 3052 | 0.863493148811E-33 0.315143329319E-33 0.113567494371E-33 0.404042604420E-34 | ||
4826 | 3053 | 0.141891728250E-34 0.491781860221E-35 0.168190417126E-35 0.567505653367E-36 | ||
4827 | 3054 | 0.188888403611E-36 0.620056942944E-37 0.200711884897E-37 0.640549852644E-38 | ||
4828 | 3055 | 0.201508435175E-38 0.624762710779E-39 0.190870437664E-39 0.574490755287E-40 | ||
4829 | 3056 | 0.170320257528E-40 0.497285148906E-41 0.142960672260E-41 0.404589398670E-42 | ||
4830 | 3057 | 0.112697187596E-42 0.308905089491E-43 0.833032784601E-44 0.220970697648E-44 | ||
4831 | 3058 | 0.576437505068E-45 0.147850556335E-45 0.372781172613E-46 0.923742994879E-47 | ||
4832 | 3059 | 0.224915435182E-47 0.537974620535E-48 0.126380796852E-48 0.291526519521E-49 | ||
4833 | 3060 | 0.660166530176E-50 0.146725283115E-50 0.319974280580E-51 0.684638086429E-52 | ||
4834 | 3061 | 0.143926953615E-52 0.296687494445E-53 0.599549733469E-54 0.118743963250E-54 | ||
4835 | 0 | 3062 | ||
4836 | === added file 'Tests/Pseudos/Se.psf' | |||
4837 | --- Tests/Pseudos/Se.psf 1970-01-01 00:00:00 +0000 | |||
4838 | +++ Tests/Pseudos/Se.psf 2019-08-15 23:47:25 +0000 | |||
4839 | @@ -0,0 +1,2891 @@ | |||
4840 | 1 | Se pb rel pcec | ||
4841 | 2 | ATM3.3 12-FEB-13 Troullier-Martins | ||
4842 | 3 | 4s 2.00r r= 1.49/4p 4.00r r= 1.99/3d10.00r r= 0.80/4f 0.00r r= 2.49/ | ||
4843 | 4 | 4 3 1145 0.729044757843E-04 0.125000000000E-01 16.0000000000 | ||
4844 | 5 | Radial grid follows | ||
4845 | 6 | 0.917025415748E-06 0.184558559125E-05 0.278582561592E-05 0.373789240418E-05 | ||
4846 | 7 | 0.470193471840E-05 0.567810319215E-05 0.666655035374E-05 0.766743065006E-05 | ||
4847 | 8 | 0.868090047068E-05 0.970711817233E-05 0.107462441036E-04 0.117984406301E-04 | ||
4848 | 9 | 0.128638721595E-04 0.139427051679E-04 0.150351082249E-04 0.161412520209E-04 | ||
4849 | 10 | 0.172613093930E-04 0.183954553524E-04 0.195438671119E-04 0.207067241130E-04 | ||
4850 | 11 | 0.218842080546E-04 0.230765029209E-04 0.242837950103E-04 0.255062729649E-04 | ||
4851 | 12 | 0.267441277991E-04 0.279975529303E-04 0.292667442089E-04 0.305518999484E-04 | ||
4852 | 13 | 0.318532209571E-04 0.331709105691E-04 0.345051746760E-04 0.358562217593E-04 | ||
4853 | 14 | 0.372242629229E-04 0.386095119259E-04 0.400121852165E-04 0.414325019650E-04 | ||
4854 | 15 | 0.428706840989E-04 0.443269563371E-04 0.458015462251E-04 0.472946841705E-04 | ||
4855 | 16 | 0.488066034792E-04 0.503375403917E-04 0.518877341200E-04 0.534574268849E-04 | ||
4856 | 17 | 0.550468639542E-04 0.566562936806E-04 0.582859675409E-04 0.599361401749E-04 | ||
4857 | 18 | 0.616070694254E-04 0.632990163784E-04 0.650122454043E-04 0.667470241984E-04 | ||
4858 | 19 | 0.685036238235E-04 0.702823187519E-04 0.720833869082E-04 0.739071097131E-04 | ||
4859 | 20 | 0.757537721268E-04 0.776236626943E-04 0.795170735897E-04 0.814343006622E-04 | ||
4860 | 21 | 0.833756434826E-04 0.853414053895E-04 0.873318935374E-04 0.893474189440E-04 | ||
4861 | 22 | 0.913882965392E-04 0.934548452143E-04 0.955473878718E-04 0.976662514758E-04 | ||
4862 | 23 | 0.998117671028E-04 0.101984269994E-03 0.104184099608E-03 0.106411599672E-03 | ||
4863 | 24 | 0.108667118238E-03 0.110951007734E-03 0.113263625024E-03 0.115605331459E-03 | ||
4864 | 25 | 0.117976492934E-03 0.120377479949E-03 0.122808667663E-03 0.125270435954E-03 | ||
4865 | 26 | 0.127763169477E-03 0.130287257729E-03 0.132843095103E-03 0.135431080953E-03 | ||
4866 | 27 | 0.138051619657E-03 0.140705120681E-03 0.143391998639E-03 0.146112673361E-03 | ||
4867 | 28 | 0.148867569958E-03 0.151657118888E-03 0.154481756025E-03 0.157341922722E-03 | ||
4868 | 29 | 0.160238065888E-03 0.163170638051E-03 0.166140097430E-03 0.169146908010E-03 | ||
4869 | 30 | 0.172191539612E-03 0.175274467964E-03 0.178396174782E-03 0.181557147837E-03 | ||
4870 | 31 | 0.184757881039E-03 0.187998874508E-03 0.191280634656E-03 0.194603674266E-03 | ||
4871 | 32 | 0.197968512568E-03 0.201375675325E-03 0.204825694915E-03 0.208319110408E-03 | ||
4872 | 33 | 0.211856467659E-03 0.215438319387E-03 0.219065225263E-03 0.222737751999E-03 | ||
4873 | 34 | 0.226456473435E-03 0.230221970627E-03 0.234034831944E-03 0.237895653153E-03 | ||
4874 | 35 | 0.241805037513E-03 0.245763595876E-03 0.249771946773E-03 0.253830716517E-03 | ||
4875 | 36 | 0.257940539300E-03 0.262102057290E-03 0.266315920732E-03 0.270582788051E-03 | ||
4876 | 37 | 0.274903325954E-03 0.279278209533E-03 0.283708122374E-03 0.288193756659E-03 | ||
4877 | 38 | 0.292735813277E-03 0.297335001934E-03 0.301992041263E-03 0.306707658936E-03 | ||
4878 | 39 | 0.311482591777E-03 0.316317585879E-03 0.321213396720E-03 0.326170789280E-03 | ||
4879 | 40 | 0.331190538163E-03 0.336273427714E-03 0.341420252145E-03 0.346631815657E-03 | ||
4880 | 41 | 0.351908932568E-03 0.357252427439E-03 0.362663135201E-03 0.368141901289E-03 | ||
4881 | 42 | 0.373689581770E-03 0.379307043481E-03 0.384995164162E-03 0.390754832594E-03 | ||
4882 | 43 | 0.396586948736E-03 0.402492423868E-03 0.408472180732E-03 0.414527153679E-03 | ||
4883 | 44 | 0.420658288810E-03 0.426866544127E-03 0.433152889682E-03 0.439518307730E-03 | ||
4884 | 45 | 0.445963792881E-03 0.452490352254E-03 0.459099005639E-03 0.465790785649E-03 | ||
4885 | 46 | 0.472566737890E-03 0.479427921118E-03 0.486375407407E-03 0.493410282315E-03 | ||
4886 | 47 | 0.500533645057E-03 0.507746608671E-03 0.515050300199E-03 0.522445860857E-03 | ||
4887 | 48 | 0.529934446216E-03 0.537517226383E-03 0.545195386183E-03 0.552970125344E-03 | ||
4888 | 49 | 0.560842658685E-03 0.568814216305E-03 0.576886043776E-03 0.585059402338E-03 | ||
4889 | 50 | 0.593335569095E-03 0.601715837214E-03 0.610201516129E-03 0.618793931745E-03 | ||
4890 | 51 | 0.627494426645E-03 0.636304360299E-03 0.645225109275E-03 0.654258067461E-03 | ||
4891 | 52 | 0.663404646273E-03 0.672666274884E-03 0.682044400441E-03 0.691540488297E-03 | ||
4892 | 53 | 0.701156022233E-03 0.710892504697E-03 0.720751457033E-03 0.730734419724E-03 | ||
4893 | 54 | 0.740842952628E-03 0.751078635222E-03 0.761443066854E-03 0.771937866987E-03 | ||
4894 | 55 | 0.782564675455E-03 0.793325152719E-03 0.804220980124E-03 0.815253860166E-03 | ||
4895 | 56 | 0.826425516755E-03 0.837737695486E-03 0.849192163908E-03 0.860790711806E-03 | ||
4896 | 57 | 0.872535151477E-03 0.884427318013E-03 0.896469069589E-03 0.908662287755E-03 | ||
4897 | 58 | 0.921008877724E-03 0.933510768676E-03 0.946169914059E-03 0.958988291888E-03 | ||
4898 | 59 | 0.971967905061E-03 0.985110781670E-03 0.998418975315E-03 0.101189456543E-02 | ||
4899 | 60 | 0.102553965760E-02 0.103935638390E-02 0.105334690323E-02 0.106751340162E-02 | ||
4900 | 61 | 0.108185809263E-02 0.109638321763E-02 0.111109104622E-02 0.112598387652E-02 | ||
4901 | 62 | 0.114106403556E-02 0.115633387965E-02 0.117179579474E-02 0.118745219678E-02 | ||
4902 | 63 | 0.120330553211E-02 0.121935827785E-02 0.123561294227E-02 0.125207206520E-02 | ||
4903 | 64 | 0.126873821842E-02 0.128561400603E-02 0.130270206492E-02 0.132000506513E-02 | ||
4904 | 65 | 0.133752571029E-02 0.135526673804E-02 0.137323092044E-02 0.139142106445E-02 | ||
4905 | 66 | 0.140984001229E-02 0.142849064198E-02 0.144737586772E-02 0.146649864035E-02 | ||
4906 | 67 | 0.148586194784E-02 0.150546881577E-02 0.152532230773E-02 0.154542552587E-02 | ||
4907 | 68 | 0.156578161138E-02 0.158639374492E-02 0.160726514718E-02 0.162839907936E-02 | ||
4908 | 69 | 0.164979884368E-02 0.167146778391E-02 0.169340928584E-02 0.171562677790E-02 | ||
4909 | 70 | 0.173812373160E-02 0.176090366215E-02 0.178397012895E-02 0.180732673618E-02 | ||
4910 | 71 | 0.183097713336E-02 0.185492501592E-02 0.187917412576E-02 0.190372825186E-02 | ||
4911 | 72 | 0.192859123083E-02 0.195376694759E-02 0.197925933588E-02 0.200507237893E-02 | ||
4912 | 73 | 0.203121011010E-02 0.205767661346E-02 0.208447602444E-02 0.211161253052E-02 | ||
4913 | 74 | 0.213909037182E-02 0.216691384182E-02 0.219508728799E-02 0.222361511248E-02 | ||
4914 | 75 | 0.225250177284E-02 0.228175178265E-02 0.231136971229E-02 0.234136018962E-02 | ||
4915 | 76 | 0.237172790072E-02 0.240247759061E-02 0.243361406397E-02 0.246514218596E-02 | ||
4916 | 77 | 0.249706688290E-02 0.252939314310E-02 0.256212601759E-02 0.259527062096E-02 | ||
4917 | 78 | 0.262883213212E-02 0.266281579512E-02 0.269722691997E-02 0.273207088350E-02 | ||
4918 | 79 | 0.276735313013E-02 0.280307917278E-02 0.283925459374E-02 0.287588504547E-02 | ||
4919 | 80 | 0.291297625157E-02 0.295053400761E-02 0.298856418206E-02 0.302707271721E-02 | ||
4920 | 81 | 0.306606563011E-02 0.310554901348E-02 0.314552903666E-02 0.318601194664E-02 | ||
4921 | 82 | 0.322700406893E-02 0.326851180865E-02 0.331054165146E-02 0.335310016461E-02 | ||
4922 | 83 | 0.339619399796E-02 0.343982988500E-02 0.348401464393E-02 0.352875517872E-02 | ||
4923 | 84 | 0.357405848015E-02 0.361993162696E-02 0.366638178692E-02 0.371341621797E-02 | ||
4924 | 85 | 0.376104226934E-02 0.380926738268E-02 0.385809909328E-02 0.390754503117E-02 | ||
4925 | 86 | 0.395761292241E-02 0.400831059018E-02 0.405964595612E-02 0.411162704147E-02 | ||
4926 | 87 | 0.416426196838E-02 0.421755896116E-02 0.427152634759E-02 0.432617256018E-02 | ||
4927 | 88 | 0.438150613750E-02 0.443753572554E-02 0.449427007904E-02 0.455171806285E-02 | ||
4928 | 89 | 0.460988865335E-02 0.466879093980E-02 0.472843412580E-02 0.478882753073E-02 | ||
4929 | 90 | 0.484998059118E-02 0.491190286244E-02 0.497460401998E-02 0.503809386099E-02 | ||
4930 | 91 | 0.510238230590E-02 0.516747939989E-02 0.523339531452E-02 0.530014034930E-02 | ||
4931 | 92 | 0.536772493325E-02 0.543615962663E-02 0.550545512247E-02 0.557562224836E-02 | ||
4932 | 93 | 0.564667196803E-02 0.571861538316E-02 0.579146373505E-02 0.586522840641E-02 | ||
4933 | 94 | 0.593992092311E-02 0.601555295601E-02 0.609213632278E-02 0.616968298971E-02 | ||
4934 | 95 | 0.624820507363E-02 0.632771484378E-02 0.640822472372E-02 0.648974729329E-02 | ||
4935 | 96 | 0.657229529054E-02 0.665588161378E-02 0.674051932354E-02 0.682622164462E-02 | ||
4936 | 97 | 0.691300196820E-02 0.700087385387E-02 0.708985103180E-02 0.717994740485E-02 | ||
4937 | 98 | 0.727117705076E-02 0.736355422436E-02 0.745709335975E-02 0.755180907262E-02 | ||
4938 | 99 | 0.764771616250E-02 0.774482961507E-02 0.784316460449E-02 0.794273649580E-02 | ||
4939 | 100 | 0.804356084733E-02 0.814565341308E-02 0.824903014522E-02 0.835370719657E-02 | ||
4940 | 101 | 0.845970092315E-02 0.856702788667E-02 0.867570485721E-02 0.878574881575E-02 | ||
4941 | 102 | 0.889717695689E-02 0.901000669151E-02 0.912425564948E-02 0.923994168242E-02 | ||
4942 | 103 | 0.935708286653E-02 0.947569750534E-02 0.959580413264E-02 0.971742151534E-02 | ||
4943 | 104 | 0.984056865638E-02 0.996526479777E-02 0.100915294235E-01 0.102193822628E-01 | ||
4944 | 105 | 0.103488432928E-01 0.104799327420E-01 0.106126710936E-01 0.107470790881E-01 | ||
4945 | 106 | 0.108831777270E-01 0.110209882761E-01 0.111605322684E-01 0.113018315082E-01 | ||
4946 | 107 | 0.114449080735E-01 0.115897843205E-01 0.117364828864E-01 0.118850266931E-01 | ||
4947 | 108 | 0.120354389508E-01 0.121877431618E-01 0.123419631240E-01 0.124981229345E-01 | ||
4948 | 109 | 0.126562469936E-01 0.128163600085E-01 0.129784869972E-01 0.131426532924E-01 | ||
4949 | 110 | 0.133088845453E-01 0.134772067301E-01 0.136476461472E-01 0.138202294284E-01 | ||
4950 | 111 | 0.139949835399E-01 0.141719357876E-01 0.143511138206E-01 0.145325456357E-01 | ||
4951 | 112 | 0.147162595822E-01 0.149022843656E-01 0.150906490528E-01 0.152813830760E-01 | ||
4952 | 113 | 0.154745162379E-01 0.156700787160E-01 0.158681010671E-01 0.160686142329E-01 | ||
4953 | 114 | 0.162716495437E-01 0.164772387244E-01 0.166854138987E-01 0.168962075942E-01 | ||
4954 | 115 | 0.171096527481E-01 0.173257827115E-01 0.175446312551E-01 0.177662325746E-01 | ||
4955 | 116 | 0.179906212955E-01 0.182178324791E-01 0.184479016275E-01 0.186808646896E-01 | ||
4956 | 117 | 0.189167580662E-01 0.191556186163E-01 0.193974836622E-01 0.196423909959E-01 | ||
4957 | 118 | 0.198903788846E-01 0.201414860769E-01 0.203957518089E-01 0.206532158101E-01 | ||
4958 | 119 | 0.209139183097E-01 0.211779000431E-01 0.214452022579E-01 0.217158667207E-01 | ||
4959 | 120 | 0.219899357234E-01 0.222674520897E-01 0.225484591821E-01 0.228330009087E-01 | ||
4960 | 121 | 0.231211217295E-01 0.234128666642E-01 0.237082812984E-01 0.240074117912E-01 | ||
4961 | 122 | 0.243103048825E-01 0.246170078998E-01 0.249275687661E-01 0.252420360073E-01 | ||
4962 | 123 | 0.255604587594E-01 0.258828867767E-01 0.262093704392E-01 0.265399607606E-01 | ||
4963 | 124 | 0.268747093963E-01 0.272136686515E-01 0.275568914893E-01 0.279044315389E-01 | ||
4964 | 125 | 0.282563431042E-01 0.286126811721E-01 0.289735014211E-01 0.293388602301E-01 | ||
4965 | 126 | 0.297088146872E-01 0.300834225985E-01 0.304627424972E-01 0.308468336529E-01 | ||
4966 | 127 | 0.312357560806E-01 0.316295705502E-01 0.320283385961E-01 0.324321225264E-01 | ||
4967 | 128 | 0.328409854334E-01 0.332549912027E-01 0.336742045234E-01 0.340986908986E-01 | ||
4968 | 129 | 0.345285166551E-01 0.349637489540E-01 0.354044558013E-01 0.358507060583E-01 | ||
4969 | 130 | 0.363025694526E-01 0.367601165887E-01 0.372234189592E-01 0.376925489562E-01 | ||
4970 | 131 | 0.381675798821E-01 0.386485859615E-01 0.391356423525E-01 0.396288251588E-01 | ||
4971 | 132 | 0.401282114411E-01 0.406338792295E-01 0.411459075357E-01 0.416643763652E-01 | ||
4972 | 133 | 0.421893667297E-01 0.427209606600E-01 0.432592412189E-01 0.438042925137E-01 | ||
4973 | 134 | 0.443561997097E-01 0.449150490437E-01 0.454809278370E-01 0.460539245092E-01 | ||
4974 | 135 | 0.466341285923E-01 0.472216307444E-01 0.478165227638E-01 0.484188976036E-01 | ||
4975 | 136 | 0.490288493862E-01 0.496464734177E-01 0.502718662032E-01 0.509051254615E-01 | ||
4976 | 137 | 0.515463501407E-01 0.521956404335E-01 0.528530977927E-01 0.535188249475E-01 | ||
4977 | 138 | 0.541929259190E-01 0.548755060369E-01 0.555666719558E-01 0.562665316717E-01 | ||
4978 | 139 | 0.569751945391E-01 0.576927712880E-01 0.584193740413E-01 0.591551163322E-01 | ||
4979 | 140 | 0.599001131218E-01 0.606544808173E-01 0.614183372904E-01 0.621918018952E-01 | ||
4980 | 141 | 0.629749954870E-01 0.637680404414E-01 0.645710606733E-01 0.653841816563E-01 | ||
4981 | 142 | 0.662075304423E-01 0.670412356810E-01 0.678854276406E-01 0.687402382279E-01 | ||
4982 | 143 | 0.696058010088E-01 0.704822512291E-01 0.713697258361E-01 0.722683634994E-01 | ||
4983 | 144 | 0.731783046330E-01 0.740996914171E-01 0.750326678202E-01 0.759773796217E-01 | ||
4984 | 145 | 0.769339744349E-01 0.779026017296E-01 0.788834128557E-01 0.798765610671E-01 | ||
4985 | 146 | 0.808822015452E-01 0.819004914232E-01 0.829315898111E-01 0.839756578202E-01 | ||
4986 | 147 | 0.850328585881E-01 0.861033573046E-01 0.871873212374E-01 0.882849197579E-01 | ||
4987 | 148 | 0.893963243683E-01 0.905217087277E-01 0.916612486797E-01 0.928151222798E-01 | ||
4988 | 149 | 0.939835098230E-01 0.951665938724E-01 0.963645592871E-01 0.975775932518E-01 | ||
4989 | 150 | 0.988058853053E-01 0.100049627371 0.101309013786 0.102584241332 | ||
4990 | 151 | 0.103875509266 0.105183019351 0.106506975888 0.107847585748 | ||
4991 | 152 | 0.109205058405 0.110579605965 0.111971443206 0.113380787604 | ||
4992 | 153 | 0.114807859371 0.116252881492 0.117716079754 0.119197682784 | ||
4993 | 154 | 0.120697922086 0.122217032076 0.123755250117 0.125312816559 | ||
4994 | 155 | 0.126889974775 0.128486971199 0.130104055365 0.131741479946 | ||
4995 | 156 | 0.133399500793 0.135078376974 0.136778370819 0.138499747953 | ||
4996 | 157 | 0.140242777347 0.142007731351 0.143794885744 0.145604519771 | ||
4997 | 158 | 0.147436916193 0.149292361324 0.151171145081 0.153073561030 | ||
4998 | 159 | 0.154999906424 0.156950482262 0.158925593322 0.160925548222 | ||
4999 | 160 | 0.162950659457 0.165001243456 0.167077620627 0.169180115407 | ||
5000 | 161 | 0.171309056315 0.173464776004 0.175647611309 0.177857903301 |
Approved, will merge!