lp:~linres/siesta/Linres

Created by sergio.illera on 2016-12-15 and last modified on 2017-09-14

Linres implementation based on siesta trunk 587.

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Owner:
SIESTA-LINRES
Project:
Siesta
Status:
Development

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632. By Sergio Illera Developer <email address hidden> on 2017-09-14

Added C60 molecular example for Linres

631. By Sergio Illera Developer <email address hidden> on 2017-09-14

*************LDA LIBXC*****************************

ldaxc.F : added LIBXC features to obtain the dV/dn from LIBXC for spin==1 or spin==2 in a LINRES calculation. Flag to compute these derivatives as an optional argument in ldax subroutine.

cellxc.F90: lin 1097: added present(ddens) argument in the ldaxc call

************PBE LIBXC*****************************

cellxc.F90:
Added all the stuff for GGA calcution with dDens and mydDens.
Changed the getGrad subroutine to takle with distributed/non-distributed densities.

ggaxc.f: added calling to LIBXC module to obtain the second energy derivatives. Computed the coefficeints needed in the calculation of the Vxc for GGA XC potentials following the theory exposed in Andrea dal Corso and Stefano de Gironcoli,Ab intio phonon dispersions of Fe and Ni ,PRB vol 62, number 1, 273, (July 2000)

*************General*********************

ggaxc.F: deleted definition of unused variable VPOL

LIBXC (only checked for nspin=1) AS THE REST OF LINRES CODE.

nspin=2 in progress...

630. By Sergio Illera Developer <email address hidden> on 2017-09-08

Added linres molecular example (h2 molecule)

linresscf: bug printing the density error in the linres scf loop. Solved.

629. By Sergio Illera Developer <email address hidden> on 2017-09-08

Merging max-r2 634 into Linres-627 branch

Changed Test/References/BN.out to new version

628. By Sergio Illera Developer <email address hidden> on 2017-09-05

Revert merging with max-r2 (some errors), revert to version 627

627. By Sergio Illera Developer <email address hidden> on 2017-09-05

dhinit.f: deleted dDscf and dEscf arguments. Not needed in this subroutine.

linresscf.f: new call to dhinit. dDscf and dEscf set to zero for restarting purpose.

626. By Sergio Illera Developer <email address hidden> on 2017-08-08

atmfunc.f: phiatm cahnged rmod using tiny12 instead of tiny20... HUGE problems in the gr2vna term in dynamat in the first call (iter==1) (only for some materials....)

Si.fdf test: detected some bugs...(DS and D2S have NaN elements)
final_H_f_stress.F: changed name of allocatation of DS and D2S
sparse_matrices.F: Linres pointers go to null
overfsm.f: Linres inputs as (:,:)
Solved problems of Si test with these changes

TEST: BNlin.fdf and BN.fdf deleted some comments

m_iodynmat.F90: added write-read perturbed DM subroutines.

linresscf.f: added the read, write staments for the dDscf. Now, the dDscf is saved after the pulay mix. It is stored in a file **.LRDMIALR (where IALR is the perturbed atom), thus, for each perturbed atom a file is created.
For resstarting case, the corresponding DM file is readed after the IALR from the LRDYNMAT file is obtained.
For non-converged case, the calculation dies.

!!!!!!!New flag for reestart calculation, !!!!!!!!!!!!!!!!
LR.readDynmat
(includes the dynamical matrix and the dDscf reestart)

625. By Sergio Illera Developer <email address hidden> on 2017-07-25
624. By Sergio Illera Developer <email address hidden> on 2017-07-25

linresscf.F: !!!!!!!!!!ATTENTION !!!!!!
 changed input options:
  LR.IAI-->MD.FCFirst
  LR.IAF-->MD.FCLast

Siesta/Docs/siesta.tex: added LINRES entry in the SIESTA documentation.

Tests/BN_LIN/FC.fdf: modified the atom index (FCFirst and FCLast) for the new Linres calling.

623. By Sergio Illera Developer <email address hidden> on 2017-07-21

dynamat.f: deleted some commented lines (previous versions)

cellxc.F90
lin 495 added re_alloc(mydDens) only if ddens is present.
lin 508 copymeshdata only if ddens is present.
lin 584 re_alloc dDleft/right elements if ddens is present.
lin 634 replicate the loop for the neighbor ddens

subroutine getGradDens, added new optional inputs to compute the gradient of the density or the perturbed density. Also it was modified the callings to this subroutine inside cellxc.

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