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! Copyright (C) 2002-2007 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
subroutine oepresk(ik,vclcv,vclvv)
use modmain
use modomp
implicit none
! arguments
integer, intent(in) :: ik
complex(8), intent(in) :: vclcv(ncrmax,natmtot,nstsv,nkpt)
complex(8), intent(in) :: vclvv(nstsv,nstsv,nkpt)
! local variables
integer ist,jst,idm
integer is,ia,ias,ic,m
integer nrc,nrci,npc,nthd
real(8) de
complex(8) z1,z2
! automatic arrays
complex(4) wfcr(npcmtmax,2),cfmt1(npcmtmax),cvfmt1(npcmtmax,ndmag)
! allocatable arrays
complex(8), allocatable :: apwalm(:,:,:,:),evecfv(:,:),evecsv(:,:)
complex(4), allocatable :: wfmt(:,:,:,:),wfir(:,:,:)
complex(4), allocatable :: cfmt2(:,:),cfir2(:)
complex(4), allocatable :: cvfmt2(:,:,:),cvfir2(:,:)
! external functions
complex(8), external :: rcfinp,rcfmtinp
! get the eigenvalues/vectors from file for input k-point
allocate(evecfv(nmatmax,nstfv),evecsv(nstsv,nstsv))
call getevalsv(filext,ik,vkl(:,ik),evalsv(:,ik))
call getevecfv(filext,ik,vkl(:,ik),vgkl(:,:,:,ik),evecfv)
call getevecsv(filext,ik,vkl(:,ik),evecsv)
! find the matching coefficients
allocate(apwalm(ngkmax,apwordmax,lmmaxapw,natmtot))
call match(ngk(1,ik),vgkc(:,:,1,ik),gkc(:,1,ik),sfacgk(:,:,1,ik),apwalm)
! calculate the wavefunctions for all states
allocate(wfmt(npcmtmax,natmtot,nspinor,nstsv),wfir(ngtot,nspinor,nstsv))
call genwfsv_sp(.false.,.false.,nstsv,[0],ngridg,igfft,ngk(1,ik),igkig(:,1,ik),&
apwalm,evecfv,evecsv,wfmt,ngtot,wfir)
deallocate(apwalm,evecfv,evecsv)
call holdthd(nstsv,nthd)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(cfmt1,cvfmt1,cfmt2,cfir2,cvfmt2,cvfir2) &
!$OMP PRIVATE(is,ia,ias,nrc,nrci,npc) &
!$OMP PRIVATE(ic,ist,jst,m,z1,z2,idm,de) &
!$OMP NUM_THREADS(nthd)
!-----------------------------------------------------------!
! core-conduction overlap density and magnetisation !
!-----------------------------------------------------------!
do is=1,nspecies
nrc=nrcmt(is)
nrci=nrcmti(is)
npc=npcmt(is)
do ia=1,natoms(is)
ias=idxas(ia,is)
ic=0
do ist=1,nstsp(is)
if (.not.spcore(ist,is)) cycle
do m=-ksp(ist,is),ksp(ist,is)-1
ic=ic+1
! pass in m-1/2 to wavefcr
!$OMP SINGLE
call wavefcr(.false.,lradstp,is,ia,ist,m,npcmtmax,wfcr)
!$OMP END SINGLE
!$OMP DO SCHEDULE(DYNAMIC)
do jst=1,nstsv
if (evalsv(jst,ik) < efermi) cycle
if (spinpol) then
! compute the complex density and magnetisation
call gencrm(npc,wfcr,wfcr(:,2),wfmt(:,ias,1,jst),wfmt(:,ias,2,jst),&
cfmt1,npcmtmax,cvfmt1)
else
! compute the complex density
cfmt1(1:npc)=conjg(wfcr(1:npc,1))*wfmt(1:npc,ias,1,jst)
end if
z1=conjg(vclcv(ic,ias,jst,ik))
z2=rcfmtinp(nrc,nrci,wr2cmt(:,is),vxmt(:,ias),cfmt1)
z1=z1-conjg(z2)
do idm=1,ndmag
z2=rcfmtinp(nrc,nrci,wr2cmt(:,is),bxmt(:,ias,idm),cvfmt1(:,idm))
z1=z1-conjg(z2)
end do
de=evalcr(ist,ias)-evalsv(jst,ik)
z1=z1*occmax*wkpt(ik)/(de+zi*swidth)
! residuals for exchange potential and field
!$OMP CRITICAL(oepresk_)
call rcadd(npc,z1,cfmt1,dvxmt(:,ias))
do idm=1,ndmag
call rcadd(npc,z1,cvfmt1(:,idm),dbxmt(:,ias,idm))
end do
!$OMP END CRITICAL(oepresk_)
! end loop over jst
end do
!$OMP END DO
end do
! end loop over ist
end do
! end loops over atoms and species
end do
end do
!--------------------------------------------------------------!
! valence-conduction overlap density and magnetisation !
!--------------------------------------------------------------!
allocate(cfmt2(npcmtmax,natmtot),cfir2(ngtot))
if (spinpol) then
allocate(cvfmt2(npcmtmax,natmtot,ndmag),cvfir2(ngtot,ndmag))
end if
!$OMP DO SCHEDULE(DYNAMIC)
do ist=1,nstsv
if (evalsv(ist,ik) > efermi) cycle
do jst=1,nstsv
if (evalsv(jst,ik) < efermi) cycle
if (spinpol) then
! compute the complex density and magnetisation
call gencfrm(wfmt(:,:,1,ist),wfmt(:,:,2,ist),wfir(:,1,ist),wfir(:,2,ist),&
wfmt(:,:,1,jst),wfmt(:,:,2,jst),wfir(:,1,jst),wfir(:,2,jst),cfmt2,cfir2,&
cvfmt2,cvfir2)
else
! compute the complex density
call gencrho(.false.,.true.,ngtot,wfmt(:,:,:,ist),wfir(:,:,ist), &
wfmt(:,:,:,jst),wfir(:,:,jst),cfmt2,cfir2)
end if
z1=conjg(vclvv(ist,jst,ik))
z2=rcfinp(vxmt,vxir,cfmt2,cfir2)
z1=z1-conjg(z2)
do idm=1,ndmag
z2=rcfinp(bxmt(:,:,idm),bxir(:,idm),cvfmt2(:,:,idm),cvfir2(:,idm))
z1=z1-conjg(z2)
end do
de=evalsv(ist,ik)-evalsv(jst,ik)
z1=z1*occmax*wkpt(ik)/(de+zi*swidth)
! add to residuals for exchange potential and field
!$OMP CRITICAL(oepresk_)
call rcfadd(z1,cfmt2,cfir2,dvxmt,dvxir)
do idm=1,ndmag
call rcfadd(z1,cvfmt2(:,:,idm),cvfir2(:,idm),dbxmt(:,:,idm),dbxir(:,idm))
end do
!$OMP END CRITICAL(oepresk_)
! end loop over jst
end do
! end loop over ist
end do
!$OMP END DO
deallocate(cfmt2,cfir2)
if (spinpol) deallocate(cvfmt2,cvfir2)
!$OMP END PARALLEL
call freethd(nthd)
deallocate(wfmt,wfir)
contains
pure subroutine rcfadd(z,cfmt,cfir,rfmt,rfir)
implicit none
! arguments
complex(8), intent(in) :: z
complex(4), intent(in) :: cfmt(npcmtmax,natmtot),cfir(ngtot)
real(8), intent(inout) :: rfmt(npcmtmax,natmtot),rfir(ngtot)
! local variables
integer is,ias
do ias=1,natmtot
is=idxis(ias)
call rcadd(npcmt(is),z,cfmt(:,ias),rfmt(:,ias))
end do
call rcadd(ngtot,z,cfir,rfir)
end subroutine
pure subroutine rcadd(n,z,cv,rv)
implicit none
! arguments
integer, intent(in) :: n
complex(8), intent(in) :: z
complex(4), intent(in) :: cv(n)
real(8), intent(out) :: rv(n)
! local variables
integer i
real(8) a,b
a=z%re
b=-z%im
if (abs(a) > 1.d-12) then
if (abs(b) > 1.d-12) then
do i=1,n
rv(i)=rv(i)+a*real(cv(i))+b*aimag(cv(i))
end do
else
rv(1:n)=rv(1:n)+a*real(cv(1:n))
end if
else
if (abs(b) > 1.d-12) rv(1:n)=rv(1:n)+b*aimag(cv(1:n))
end if
end subroutine
end subroutine
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