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fixed bug (not sure why) with external drivers for forces

This commit is contained in:
Oliviero Andreussi 2018-06-27 17:30:50 -05:00
parent 6654bb9a06
commit ca7ad37430
1 changed files with 5 additions and 10 deletions
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15
PW/src/plugin_int_forces.f90
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@ -40,6 +40,7 @@ SUBROUTINE external_wg_corr_force( rhor, force )
USE kinds, ONLY : DP
USE cell_base, ONLY : omega
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv
use lsda_mod, only : nspin
USE gvect, ONLY : ngm, g
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
@ -49,16 +50,13 @@ SUBROUTINE external_wg_corr_force( rhor, force )
!
IMPLICIT NONE
!
REAL( DP ), INTENT(IN) :: rhor ( :, : )
REAL( DP ), INTENT(IN) :: rhor ( dfftp%nnr, nspin )
REAL( DP ), INTENT(OUT) :: force (3, nat)
!
! ... Local variables
!
INTEGER :: nspin
COMPLEX (DP), ALLOCATABLE :: auxg( : ), auxr( : )
!
nspin = SIZE( rhor, 2 )
!
allocate(auxr(dfftp%nnr))
auxr = cmplx(rhor(:,1),0.0_dp)
if ( nspin .eq. 2 ) auxr = auxr + cmplx(rhor(:,2),0.0_dp)
@ -89,21 +87,18 @@ SUBROUTINE external_force_lc( rhor, force )
USE ions_base, ONLY : nat, ityp, tau
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, gstart, ngl, igtongl, g
use lsda_mod, only : nspin
USE control_flags, ONLY : gamma_only
!
USE vlocal, ONLY : vloc
!
IMPLICIT NONE
!
REAL( DP ), INTENT(IN) :: rhor ( :, : )
REAL( DP ), INTENT(OUT) :: force (3, nat)
REAL( DP ), INTENT(IN) :: rhor ( dfftp%nnr, nspin )
REAL( DP ), INTENT(OUT) :: force ( 3, nat )
!
! ... Local variables
!
INTEGER :: nspin
!
nspin = SIZE( rhor, 2 )
!
CALL force_lc( nat, tau, ityp, alat, omega, ngm, ngl, igtongl, &
g, rhor, dfftp%nl, nspin, gstart, gamma_only, vloc, force )
!