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minor edit in qsUGW which does not work

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This commit is contained in:
Pierre-Francois Loos 2023-11-08 23:10:34 +01:00
parent 39d58d9eb5
commit 76646f3c4b
2 changed files with 7 additions and 6 deletions
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2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF # RHF UHF GHF ROHF
F F T F F T F F
# MP2 MP3 # MP2 MP3
F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)

11
src/GW/qsUGW.f90
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@ -57,6 +57,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Local variables ! Local variables
logical :: dRPA
integer :: nSCF integer :: nSCF
integer :: nBasSq integer :: nBasSq
integer :: ispin integer :: ispin
@ -113,6 +114,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Stuff ! Stuff
nBasSq = nBas*nBas nBasSq = nBas*nBas
dRPA = .true.
! TDA for W ! TDA for W
@ -136,9 +138,8 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
allocate(eGW(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), & allocate(eGW(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), & Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), &
Z(nBas,nspin),Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc), & Z(nBas,nspin),Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc),rho(nBas,nBas,nS_sc,nspin), &
rho(nBas,nBas,nS_sc,nspin),err(nBas,nBas,nspin),err_diis(nBasSq,max_diis,nspin), & err(nBas,nBas,nspin),err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
F_diis(nBasSq,max_diis,nspin))
! Initialization ! Initialization
@ -198,7 +199,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Compute linear response ! Compute linear response
call phULR(ispin,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY) eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
!----------------------! !----------------------!
@ -277,7 +278,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
! Back-transform self-energy ! Back-transform self-energy
do is=1,nspin do is=1,nspin
SigCp(:,:,is) = matmul(transpose(c(:,:,is)),matmul(SigCp(:,:,is),c(:,:,is))) call AOtoMO_transform(nBas,c(:,:,is),SigCp(:,:,is),SigC(:,:,is))
end do end do
! Compute density matrix ! Compute density matrix