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quantum-espresso
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Extended CPV management of nonlocal functionals. Now 

depending on the inlc the correct non-local functional is
loaded and executed



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10592 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
riccardo 2013-11-08 10:59:29 +00:00
parent f0d09c3bfa
commit 45f503ebe4
2 changed files with 18 additions and 7 deletions
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7
CPV/src/input.f90
View File

@ -814,7 +814,7 @@ MODULE input
USE ensemble_dft, ONLY : ensemble_initval,tens
USE wannier_base, ONLY : wannier_init
USE efield_module, ONLY : tefield
USE funct, ONLY : dft_is_nonlocc
USE funct, ONLY : dft_is_nonlocc, get_inlc
USE kernel_table, ONLY : vdw_table_name_ => vdw_table_name, &
initialize_kernel_table
USE control_flags, ONLY : llondon, ts_vdw
@ -825,7 +825,7 @@ MODULE input
!
REAL(DP) :: alat_ , massa_totale
! ... DIIS
INTEGER :: ia, iss
INTEGER :: ia, iss, inlc
LOGICAL :: ltest
!
! Subroutine Body
@ -991,7 +991,8 @@ MODULE input
!
IF ( dft_is_nonlocc( ) ) THEN
vdw_table_name_ = vdw_table_name
CALL initialize_kernel_table()
inlc = get_inlc()
call initialize_kernel_table(inlc)
ENDIF
!
RETURN

18
CPV/src/vofrho.f90
View File

@ -41,8 +41,9 @@ SUBROUTINE vofrho_x( nfi, rhor, drhor, rhog, drhog, rhos, rhoc, tfirst, &
detot6, dekin6, dps6, dh6, dsr6, dxc6, denl6
USE mp, ONLY: mp_sum
USE mp_global, ONLY: intra_bgrp_comm
USE funct, ONLY: dft_is_meta, dft_is_nonlocc, nlc
USE funct, ONLY: dft_is_meta, dft_is_nonlocc, nlc, get_inlc
USE vdW_DF, ONLY: stress_vdW_DF
use rVV10, ONLY: stress_rVV10
USE pres_ai_mod, ONLY: abivol, abisur, v_vol, P_ext, volclu, &
Surf_t, surfclu
USE fft_interfaces, ONLY: fwfft, invfft
@ -71,7 +72,7 @@ SUBROUTINE vofrho_x( nfi, rhor, drhor, rhog, drhog, rhos, rhoc, tfirst, &
COMPLEX(DP) :: sfac(:,:)
INTEGER :: irb(:,:)
!
INTEGER iss, isup, isdw, ig, ir, i, j, k, ij, is, ia
INTEGER iss, isup, isdw, ig, ir, i, j, k, ij, is, ia, inlc
REAL(DP) :: vtxc, vave, ebac, wz, eh, ehpre, enlc
COMPLEX(DP) fp, fm, ci, drhop, zpseu, zh
COMPLEX(DP), ALLOCATABLE :: rhotmp(:), vtemp(:)
@ -345,7 +346,7 @@ SUBROUTINE vofrho_x( nfi, rhor, drhor, rhog, drhog, rhos, rhoc, tfirst, &
! ... UGLY HACK WARNING: nlc adds nonlocal term (Ry) to input energy
!
enlc = 0.0_dp
CALL nlc( rhosave, rhocsave, enlc, vtxc, rhor )
CALL nlc( rhosave, rhocsave, nspin, enlc, vtxc, rhor )
CALL mp_sum( enlc, intra_bgrp_comm )
exc = exc + enlc / e2
!
@ -354,7 +355,16 @@ SUBROUTINE vofrho_x( nfi, rhor, drhor, rhog, drhog, rhos, rhoc, tfirst, &
!
IF ( tpre ) THEN
denlc(:,:) = 0.0_dp
CALL stress_vdW_DF( rhosave, rhocsave, denlc )
inlc = get_inlc()
if (inlc==1 .or. inlc==2) then
if (nspin>2) call errore('stres_vdW_DF', 'vdW+DF non implemented in spin polarized calculations',1)
CALL stress_vdW_DF(rhosave, rhocsave, nspin, denlc )
elseif (inlc == 3) then
if (nspin>2) call errore('stress_rVV10', 'rVV10 non implemented with nspin>2',1)
CALL stress_rVV10(rhosave, rhocsave, nspin, denlc )
end if
CALL mp_sum( denlc, intra_bgrp_comm )
dxc(:,:) = dxc(:,:) - omega/e2 * MATMUL(denlc,TRANSPOSE(ainv))
END IF