Siesta

Merge lp:~nickpapior/siesta/4.0-xc-np into lp:~albertog/siesta/4.0-xc

  1. 4.0-xc-np
  2. Merge into 4.0-xc
Proposed by Nick Papior
Status: Merged
Approved by: Alberto Garcia
Approved revision: 526
Merged at revision: 526
Proposed branch: lp:~nickpapior/siesta/4.0-xc-np
Merge into: lp:~albertog/siesta/4.0-xc
Diff against target: 97 lines (+13/-18)
3 files modified
Src/SiestaXC/ggaxc.f (+2/-5)
Src/xc.f (+10/-12)
version.info (+1/-1)
To merge this branch: bzr merge lp:~nickpapior/siesta/4.0-xc-np
Reviewer Review Type Date Requested Status
Alberto Garcia Approve
Review via email: mp+326621@code.launchpad.net

Description of the change

Removed unnecessary comments.

No logic is changed in the code.

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Revision history for this message
Alberto Garcia (albertog) wrote :

OK. Approved.

review: Approve

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1=== modified file 'Src/SiestaXC/ggaxc.f'
2--- Src/SiestaXC/ggaxc.f 2017-06-30 14:45:53 +0000
3+++ Src/SiestaXC/ggaxc.f 2017-06-30 18:01:40 +0000
4@@ -130,11 +130,9 @@
5 if (nSpin==4) then
6 NS = 2 ! Diagonal spin components
7
8-CC
9 if ( old_scheme ) then
10- NS = 2
11 DTOT = D(1) + D(2)
12- dpolz= D(1)-D(2)
13+ dpolz= D(1) - D(2)
14 dpolxy= 2.0d0*sqrt(d(3)**2+d(4)**2)
15 dpol = sqrt( dpolz**2 + dpolxy**2 )
16 if ( dpol.gt.1.0d-12 ) then
17@@ -158,7 +156,7 @@
18 GDD(IX,2) = GD(IX,1)*S2**2 + GD(IX,2)*C2**2 -
19 . 2.d0*C2*S2*(GD(IX,3)*CP - GD(IX,4)*SP)
20 ENDDO
21-CC
22+
23 else
24
25 ! Find eigenvalues of density matrix Dij (diagonal densities DD, i.e.
26@@ -215,7 +213,6 @@
27 . + dGDPOLdGD(:) ) / 2
28 dGDDdGD(2,:) = ( dGDTOTdGD(:) ! dGradDensDn/dGradD(i)
29 . - dGDPOLdGD(:) ) / 2
30-CC
31 endif
32
33 else if (nSpin==1 .or. nSpin==2) then ! Normal (collinear) spin
34
35=== modified file 'Src/xc.f'
36--- Src/xc.f 2017-06-30 14:37:45 +0000
37+++ Src/xc.f 2017-06-30 18:01:40 +0000
38@@ -406,7 +406,6 @@
39 . VPOL, DECDGN(3,2), DEXDGN(3,2),
40 . C2, S2, ST, CT, CP, SP, dpolz, dpolxy
41
42-CC RC Added: CT, dpolz, dpolxy
43
44 PARAMETER ( TINY = 1.D-12 )
45
46@@ -428,12 +427,11 @@
47 else
48 THETA = 0.0_dp
49 endif
50-CC RC----------------
51 C2 = COS(THETA/2)
52 S2 = SIN(THETA/2)
53 ST = SIN(THETA)
54- CT = COS(THETA) ! CC RC Added
55- PHI = ATAN2(-D(4),D(3)) ! CC RC Modified
56+ CT = COS(THETA)
57+ PHI = ATAN2(-D(4),D(3))
58 CP = COS(PHI)
59 SP = SIN(PHI)
60
61@@ -494,21 +492,21 @@
62 IF (nspin .EQ. 4) THEN
63 C Find dE/dD(ispin) = dE/dDup * dDup/dD(ispin) +
64 C dE/dDdown * dDown/dD(ispin)
65-CC RC Note convention:
66+C Note convention:
67 C DEDD(1)=dE/dD11, DEDD(2)=dE/dD22,
68 C DEDD(3)=Re(dE/dD12)=Re(dE/dD21),
69 C DEDD(4)=Im(dE/dD12)=-Im(dE/D21)
70-CC RC
71- VPOL = (DEXDN(1)-DEXDN(2)) * CT ! RC Modified
72+C
73+ VPOL = (DEXDN(1)-DEXDN(2)) * CT
74 DEXDD(1) = 0.5D0 * ( DEXDN(1) + DEXDN(2) + VPOL )
75 DEXDD(2) = 0.5D0 * ( DEXDN(1) + DEXDN(2) - VPOL )
76- DEXDD(3) = 0.5d0 * (DEXDN(1)-DEXDN(2)) * ST * CP ! RC Modified
77- DEXDD(4) =-0.5d0 * (DEXDN(1)-DEXDN(2)) * ST * SP ! RC Modified
78- VPOL = (DECDN(1)-DECDN(2)) * CT ! RC Modified
79+ DEXDD(3) = 0.5d0 * (DEXDN(1)-DEXDN(2)) * ST * CP
80+ DEXDD(4) =-0.5d0 * (DEXDN(1)-DEXDN(2)) * ST * SP
81+ VPOL = (DECDN(1)-DECDN(2)) * CT
82 DECDD(1) = 0.5D0 * ( DECDN(1) + DECDN(2) + VPOL )
83 DECDD(2) = 0.5D0 * ( DECDN(1) + DECDN(2) - VPOL )
84- DECDD(3) = 0.5d0 * (DECDN(1)-DECDN(2)) * ST * CP ! RC Modified
85- DECDD(4) =-0.5d0 * (DECDN(1)-DECDN(2)) * ST * SP ! RC Modified
86+ DECDD(3) = 0.5d0 * (DECDN(1)-DECDN(2)) * ST * CP
87+ DECDD(4) =-0.5d0 * (DECDN(1)-DECDN(2)) * ST * SP
88 C Gradient terms
89 DO 40 IX = 1,3
90 DEXDGD(IX,1) = DEXDGN(IX,1)*C2**2 + DEXDGN(IX,2)*S2**2
91
92=== modified file 'version.info'
93--- version.info 2017-06-30 14:45:53 +0000
94+++ version.info 2017-06-30 18:01:40 +0000
95@@ -1,2 +1,2 @@
96-siesta-4.0--523--xc-2
97+siesta-4.0--523--xc-2--np-1
98

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