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new LR convention in SRG-qsGW

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This commit is contained in:
Antoine Marie 2023-10-04 16:07:29 +02:00
parent be16946f90
commit 120377f611
1 changed files with 10 additions and 4 deletions
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14
src/GW/SRG_qsGW.f90
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@ -70,9 +70,12 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision :: dipole(ncart) double precision :: dipole(ncart)
logical :: dRPA = .true.
logical :: print_W = .true. logical :: print_W = .true.
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: OmRPA(:) double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:)
@ -124,7 +127,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
! Memory allocation ! Memory allocation
allocate(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), & allocate(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), & J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),Z(nBas),Aph(nS,nS),Bph(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
rho_RPA(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis)) rho_RPA(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
! Initialization ! Initialization
@ -173,9 +176,12 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
! Compute linear response ! Compute linear response
call wall_time(tlr1) call wall_time(tlr1)
call phLR(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call wall_time(tlr2) call wall_time(tlr2)