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Added US forces with Berry's phase electric field 

Corrected bug in NC forces with Berry's phase electric field.

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4564 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
umari 2007-12-27 17:48:29 +00:00
parent 53c1cd9250
commit 9349f84e21
6 changed files with 22 additions and 6 deletions
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1
PW/Makefile
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@ -76,6 +76,7 @@ ewald.o \
ewald_dipole.o \
exx.o \
find_group.o \
forces_bp_efield.o \
force_cc.o \
force_corr.o \
force_ew.o \

3
PW/allocate_bp_efield.f90
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@ -2,6 +2,7 @@
subroutine allocate_bp_efield
!this subroutine allocate memory for the Berry's phase electric field
USE bp
USE ions_base, ONLY : nat
USE gvect, ONLY : ngm_g
implicit none
@ -9,6 +10,7 @@
if(lberry.or.lelfield) then
allocate(mapgp_global(ngm_g,3))
allocate(mapgm_global(ngm_g,3))
allocate(forces_bp_efield(3,nat))
endif
return
@ -25,6 +27,7 @@
if(lberry.or.lelfield) then
deallocate(mapgp_global)
deallocate(mapgm_global)
deallocate(forces_bp_efield)
endif
return

3
PW/c_phase_field.f90
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@ -512,7 +512,8 @@ SUBROUTINE c_phase_field
if(nspin==1) pola=pola*2.d0
!pola=pola/(gpar(gdir)*tpiba)
call factor_a(gdir,at,dkfact)
pola=pola/tpiba*dkfact
!factor sqrt(2) is the electronic charge in Rydberg units
pola=pola*dsqrt(2.d0)/tpiba*dkfact
!write output
write(stdout,*)

11
PW/forces.f90
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@ -38,6 +38,8 @@ SUBROUTINE forces()
USE ldaU, ONLY : lda_plus_u
USE extfield, ONLY : tefield, forcefield
USE control_flags, ONLY : gamma_only, remove_rigid_rot, lbfgs
USE bp, ONLY : lelfield, forces_bp_efield
USE uspp, ONLY : okvan
!
IMPLICIT NONE
!
@ -91,6 +93,14 @@ SUBROUTINE forces()
!
CALL force_corr( forcescc )
!
! Berry's phase electric field terms
!
if(lelfield) then
forces_bp_efield(:,:)=0.d0
if(okvan) call forces_us_efield(forces_bp_efield)
call forces_ion_efield
endif
!
! ... here we sum all the contributions and compute the total force acting
! ... on the crstal
!
@ -108,6 +118,7 @@ SUBROUTINE forces()
forcescc(ipol,na)
!
IF ( tefield ) force(ipol,na) = force(ipol,na) + forcefield(ipol,na)
IF (lelfield) force(ipol,na) = force(ipol,na) + forces_bp_efield(ipol,na)
!
sumfor = sumfor + force(ipol,na)
!

6
PW/h_epsi_her_set.f90
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@ -235,15 +235,15 @@ subroutine h_epsi_her_set
dkm(:)=-dk(:)
!calculates fact factor
!electronic charge is 2. (Rydberg units)
!electronic charge is sqrt(2.) (Rydberg units)
!the factor (-i)/2 comes form operator Im
if(nspin == 1) then
!fact_hepsi(ik)=CMPLX(0.d0,-1.d0)*efield*(2.d0)/2.d0/dkmod
fact_hepsi(ik)=CMPLX(0.d0,-1.d0)*efield*(2.d0)/2.d0/dkfact
fact_hepsi(ik)=CMPLX(0.d0,-1.d0)*efield*dsqrt(2.d0)/2.d0/dkfact
else
!fact_hepsi(ik)=CMPLX(0.d0,-1.d0)*efield*(2.d0)/2.d0/dkmod/DBLE(nspin)
fact_hepsi(ik)=CMPLX(0.d0,-1.d0)*efield*(2.d0)/2.d0/dkfact
fact_hepsi(ik)=CMPLX(0.d0,-1.d0)*efield*dsqrt(2.d0)/2.d0/dkfact
endif

2
PW/pwcom.f90
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@ -580,7 +580,7 @@ MODULE bp
COMPLEX(DP), ALLOCATABLE, TARGET :: bec_evcel(:,:)!for storing bec's factors with evcel
INTEGER, ALLOCATABLE, TARGET :: mapgp_global(:,:)! map for G'= G+1 correspondence
INTEGER, ALLOCATABLE, TARGET :: mapgm_global(:,:)! map for G'= G-1 correspondence
REAL(DP), ALLOCATABLE, TARGET :: forces_bp_efield(:,:)!ionic and US contributions to the atomic forces due to el. fields
!