lp:~linres/siesta/Linres

Created by sergio.illera on 2016-12-15 and last modified on 2017-07-24

Linres implementation based on siesta trunk 587.

Get this branch:
bzr branch lp:~linres/siesta/Linres
Members of SIESTA-LINRES can upload to this branch. Log in for directions.

Branch merges

Related bugs

Related blueprints

Branch information

Owner:
SIESTA-LINRES
Project:
Siesta
Status:
Development

Recent revisions

624. By Miguel Pruneda 4 hours ago

Debugging delrhog. Remove ix flag, modified initialization and reordered some loops

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.

622. By Sergio Illera Developer <email address hidden> on 2017-07-17

Merged to trunk version 625

621. By Sergio Illera Developer <email address hidden> on 2017-07-17

Update to trunk615

620. By Sergio Illera Developer <email address hidden> on 2017-07-17

Update to trunk609

619. By Sergio Illera Developer <email address hidden> on 2017-07-17

cellxc.F90: added gradient subroutine at the end of the file. It computes the gradient of the general input argument D (only working for mydistr==0 now).

dynamat.F90: modified the parallel stament. It looks like vmat for the TID and NTH (openmpi) part. Checked in nano with mpirun -np 01.

dhscf.F: added nullify stament for the VLR_par variable.

Added tests files

618. By Sergio Illera Developer <email address hidden> on 2017-07-10

Undoinng changes in the last commit....

linresscf: deleted stop point

dhinit: commented debug lines lines

617. By Sergio Illera Developer <email address hidden> on 2017-07-10

cellxc.F90: fix the spin multiplication to obtain the perturbed Vxc. Now, we calculate
 dVxc(spin1)=sum_spin2 dVxc(spin1)/dn(spin2)*Dn(spin2)

atomlist.f: created new variable Sreplica that will store the indice of the supercell of the na atom
 Sreplica(na,3) number of atoms in the supercell I1,I2,I3 index of the unit cell replica

    .
    .
    .
________
| |
| (0,1) | (1,1)| (2,1)| .... number of replicas
|_______|
| |
| (0,0) |(1,0) | (2,0)| .... number of replicas
|_______|

poison.f: added optional argument to compute the inconmensurable hartree potentiali (phonon q-vector). Internal variable (Qdummy) to compute |G+q|^2

616. By Sergio Illera Developer <email address hidden> on 2017-06-12

=Now, Linres can work using the libxc library

615. By Sergio Illera Developer <email address hidden> on 2017-06-07

Added test in the TEST folder...

dhscf.f: moving the cellXC call into the spatial loop. Added new variable which stores the perturbed XC potential (since cellXC RETURNS potential argument). Reordered in several parts the definition of DRho in order to use the proper one: DRho=DRho+ rhopcc+rhoatm for XC calculations
Drho=Drho-(rhopcc+rhoatm) for dynamat purposes

linres_matrices.f: deleted the dVxc variable (which stored the constant facto dVxc/dn in previous versions, for LDA calculations)

cellXC.f : changed the Linres optional argument, now we pass the density and it returns the perurbed XC potential. Added the variables ddens (perturbed density) as well as myddens (perturbed density in the new mesh)

Branch metadata

Branch format:
Branch format 7
Repository format:
Bazaar repository format 2a (needs bzr 1.16 or later)
This branch contains Public information 
Everyone can see this information.

Subscribers