mirror of
https://github.com/pfloos/quack
synced 2024-11-19 04:22:39 +01:00
working on qsGGW
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@ -13,6 +13,6 @@
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# G0F2 evGF2 qsGF2 G0F3 evGF3
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F F F F F
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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T F F F F F
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F F T F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS guess mix shift stab search
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10000 0.0000001 5 2 0.0 0.0 T T
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10000 0.0000001 5 1 0.0 0.0 F F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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@ -1,6 +1,6 @@
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subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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! GW module
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@ -40,6 +40,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas2
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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@ -47,18 +48,18 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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integer,intent(in) :: nS
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double precision,intent(in) :: EHF
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double precision,intent(in) :: epsHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: epsHF(nBas2)
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double precision,intent(in) :: cHF(nBas2,nBas2)
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double precision,intent(in) :: PHF(nBas2,nBas2)
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double precision,intent(in) :: S(nBas2,nBas2)
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double precision,intent(in) :: T(nBas2,nBas2)
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double precision,intent(in) :: V(nBas2,nBas2)
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double precision,intent(in) :: Hc(nBas2,nBas2)
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double precision,intent(in) :: X(nBas2,nBas2)
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double precision,intent(in) :: ERI_AO(nBas2,nBas2,nBas2,nBas2)
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double precision,intent(in) :: ERI(nBas2,nBas2,nBas2,nBas2)
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double precision,intent(in) :: dipole_int_AO(nBas2,nBas2,ncart)
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double precision,intent(in) :: dipole_int(nBas2,nBas2,ncart)
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! Local variables
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@ -72,7 +73,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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call wall_time(start_GW)
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call GG0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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@ -89,7 +90,7 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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call wall_time(start_GW)
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call evGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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@ -105,9 +106,9 @@ subroutine GGW(doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT, &
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if(doqsGW) then
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call wall_time(start_GW)
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! call qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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! eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
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! dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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call qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
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dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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109
src/GW/GGW_self_energy.f90
Normal file
109
src/GW/GGW_self_energy.f90
Normal file
@ -0,0 +1,109 @@
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subroutine GGW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
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! Compute correlation part of the self-energy and the renormalization factor
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: i,j,a,b
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integer :: p,q,m
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double precision :: num,eps
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! Output variables
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double precision,intent(out) :: EcGM
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double precision,intent(out) :: Sig(nBas,nBas)
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double precision,intent(out) :: Z(nBas)
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! Initialize
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Sig(:,:) = 0d0
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Z(:) = 0d0
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!----------------!
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! GW self-energy !
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!----------------!
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! Occupied part of the correlation self-energy
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!$OMP PARALLEL &
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!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP PRIVATE(m,i,q,p,eps,num) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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do m=1,nS
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do i=nC+1,nO
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eps = e(p) - e(i) + Om(m)
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num = rho(p,i,m)*rho(q,i,m)
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Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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! Virtual part of the correlation self-energy
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!$OMP PARALLEL &
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!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP PRIVATE(m,a,q,p,eps,num) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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do m=1,nS
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do a=nO+1,nBas-nR
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eps = e(p) - e(a) - Om(m)
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num = rho(p,a,m)*rho(q,a,m)
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Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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! Galitskii-Migdal correlation energy
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EcGM = 0d0
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do m=1,nS
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do a=nO+1,nBas-nR
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do i=nC+1,nO
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eps = e(a) - e(i) + Om(m)
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num = rho(a,i,m)*rho(a,i,m)
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EcGM = EcGM - num*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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! Compute renormalization factor from derivative
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine
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@ -48,13 +48,14 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
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double precision,intent(inout):: dipole_int_MO(nBas,nBas,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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integer :: ispin
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integer :: ixyz
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integer :: n_diis
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double precision :: ET
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double precision :: EV
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@ -166,9 +167,14 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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! AO to MO transformation of two-electron integrals
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call wall_time(tao1)
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call wall_time(tao1)
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call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
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dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
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do ixyz=1,ncart
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call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz))
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end do
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call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
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call wall_time(tao2)
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277
src/GW/qsGGW.f90
277
src/GW/qsGGW.f90
@ -1,8 +1,8 @@
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subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, &
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ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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! Perform a quasiparticle self-consistent GW calculation
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! Generalized version of quasiparticle self-consistent GW
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implicit none
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include 'parameters.h'
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@ -22,8 +22,6 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: doppBSE
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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@ -39,30 +37,32 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: EGHF
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double precision,intent(in) :: eHF(nBas2)
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double precision,intent(in) :: cHF(nBas2,nBas2)
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double precision,intent(in) :: PHF(nBas2,nBas2)
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double precision,intent(in) :: Ov(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: Or(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_MO(nBas2,nBas2,nBas2,nBas2)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
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double precision,intent(inout):: dipole_int_MO(nBas2,nBas2,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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integer :: nBas2Sq
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integer :: ispin
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integer :: ixyz
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integer :: n_diis
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double precision :: ET
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double precision :: EV
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double precision :: EJ
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double precision :: Ex
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double precision :: ET,ETaa,ETbb
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double precision :: EV,EVaa,EVbb
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double precision :: EJ,EJaaaa,EJaabb,EJbbaa,EJbbbb
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double precision :: EK,EKaaaa,EKabba,EKbaab,EKbbbb
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double precision :: EqsGW
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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@ -74,7 +74,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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logical :: dRPA = .true.
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logical :: print_W = .true.
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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@ -82,20 +82,27 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rho(:,:,:)
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double precision,allocatable :: c(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: Ca(:,:),Cb(:,:)
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double precision,allocatable :: ERI_tmp(:,:,:,:)
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double precision,allocatable :: Jaa(:,:),Jbb(:,:)
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double precision,allocatable :: Kaa(:,:),Kab(:,:),Kba(:,:),Kbb(:,:)
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double precision,allocatable :: Faa(:,:),Fab(:,:),Fba(:,:),Fbb(:,:)
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double precision,allocatable :: Paa(:,:),Pab(:,:),Pba(:,:),Pbb(:,:)
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double precision,allocatable :: C(:,:)
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double precision,allocatable :: Cp(:,:)
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: eOld(:)
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double precision,allocatable :: P(:,:)
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: S(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: Fp(:,:)
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double precision,allocatable :: J(:,:)
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: SigCp(:,:)
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double precision,allocatable :: SigCm(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error(:,:)
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double precision,allocatable :: err(:,:)
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! Hello world
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@ -113,6 +120,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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! Stuff
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nBasSq = nBas*nBas
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nBas2Sq = nBas2*nBas2
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! TDA for W
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@ -130,24 +138,49 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
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! Memory allocation
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|
||||
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),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
|
||||
Aph(nS,nS),Bph(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), &
|
||||
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
allocate(P(nBas2,nBas2),Jaa(nBas,nBas),Jbb(nBas,nBas), &
|
||||
Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), &
|
||||
Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(nBas,nBas), &
|
||||
Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), &
|
||||
F(nBas2,nBas2),Fp(nBas2,nBas2),C(nBas2,nBas2),Cp(nBas2,nBas2), &
|
||||
H(nBas2,nBas2),S(nBas2,nBas2),X(nBas2,nBas2),err(nBas2,nBas2), &
|
||||
err_diis(nBas2Sq,max_diis),F_diis(nBas2Sq,max_diis))
|
||||
|
||||
allocate(eGW(nBas2),eOld(nBas2),SigC(nBas2,nBas2),Z(nBas2), &
|
||||
Aph(nS,nS),Bph(nS,nS),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas2,nBas2,nS))
|
||||
|
||||
! Initialization
|
||||
|
||||
nSCF = -1
|
||||
n_diis = 0
|
||||
ispin = 3
|
||||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eGW(:) = eHF(:)
|
||||
eOld(:) = eHF(:)
|
||||
c(:,:) = cHF(:,:)
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
rcond = 0d0
|
||||
nSCF = -1
|
||||
n_diis = 0
|
||||
ispin = 3
|
||||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eGW(:) = eHF(:)
|
||||
eOld(:) = eHF(:)
|
||||
c(:,:) = cHF(:,:)
|
||||
F_diis(:,:) = 0d0
|
||||
err_diis(:,:) = 0d0
|
||||
rcond = 0d0
|
||||
|
||||
! Construct super overlap matrix
|
||||
|
||||
S( : , : ) = 0d0
|
||||
S( 1:nBas , 1:nBas ) = Ov(1:nBas,1:nBas)
|
||||
S(nBas+1:nBas2,nBas+1:nBas2) = Ov(1:nBas,1:nBas)
|
||||
|
||||
! Construct super orthogonalization matrix
|
||||
|
||||
X( : , : ) = 0d0
|
||||
X( 1:nBas , 1:nBas ) = Or(1:nBas,1:nBas)
|
||||
X(nBas+1:nBas2,nBas+1:nBas2) = Or(1:nBas,1:nBas)
|
||||
|
||||
! Construct super orthogonalization matrix
|
||||
|
||||
H( : , : ) = 0d0
|
||||
H( 1:nBas , 1:nBas ) = Hc(1:nBas,1:nBas)
|
||||
H(nBas+1:nBas2,nBas+1:nBas2) = Hc(1:nBas,1:nBas)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main loop
|
||||
@ -155,107 +188,169 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
do while(Conv > thresh .and. nSCF <= maxSCF)
|
||||
|
||||
! Increment
|
||||
! Increment
|
||||
|
||||
nSCF = nSCF + 1
|
||||
|
||||
! Buid Hartree matrix
|
||||
! Buid Hartree matrix
|
||||
|
||||
call Hartree_matrix_AO_basis(nBas,P,ERI_AO,J)
|
||||
call Hartree_matrix_AO_basis(nBas,Paa,ERI_AO,Jaa)
|
||||
call Hartree_matrix_AO_basis(nBas,Pbb,ERI_AO,Jbb)
|
||||
|
||||
! Compute exchange part of the self-energy
|
||||
! Compute exchange part of the self-energy
|
||||
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
|
||||
call exchange_matrix_AO_basis(nBas,Paa,ERI_AO,Kaa)
|
||||
call exchange_matrix_AO_basis(nBas,Pba,ERI_AO,Kab)
|
||||
call exchange_matrix_AO_basis(nBas,Pab,ERI_AO,Kba)
|
||||
call exchange_matrix_AO_basis(nBas,Pbb,ERI_AO,Kbb)
|
||||
|
||||
! AO to MO transformation of two-electron integrals
|
||||
! AO to MO transformation of two-electron integrals
|
||||
|
||||
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
|
||||
allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),ERI_tmp(nBas2,nBas2,nBas2,nBas2))
|
||||
|
||||
Ca(:,:) = C(1:nBas,1:nBas2)
|
||||
Cb(:,:) = C(nBas+1:nBas2,1:nBas2)
|
||||
|
||||
! Compute linear response
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
|
||||
end do
|
||||
|
||||
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 AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
|
||||
ERI_MO(:,:,:,:) = ERI_tmp(:,:,:,:)
|
||||
|
||||
call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Cb,Ca,Cb,ERI_AO,ERI_tmp)
|
||||
ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
|
||||
|
||||
call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Ca,Cb,Ca,ERI_AO,ERI_tmp)
|
||||
ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
|
||||
|
||||
call AOtoMO_integral_transform_GHF(nBas,nBas2,Cb,Cb,Cb,Cb,ERI_AO,ERI_tmp)
|
||||
ERI_MO(:,:,:,:) = ERI_MO(:,:,:,:) + ERI_tmp(:,:,:,:)
|
||||
|
||||
deallocate(Ca,Cb,ERI_tmp)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas2,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas2,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
if(print_W) call print_excitation_energies('phRPA@qsGW',ispin,nS,Om)
|
||||
if(print_W) call print_excitation_energies('phRPA@qsGGW',ispin,nS,Om)
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
! Compute correlation part of the self-energy
|
||||
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
||||
call GW_excitation_density(nBas2,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
||||
|
||||
if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
|
||||
if(regularize) call GW_regularization(nBas2,nC,nO,nV,nR,nS,eGW,Om,rho)
|
||||
|
||||
call GW_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
call GGW_self_energy(eta,nBas2,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
SigCp = 0.5d0*(SigC + transpose(SigC))
|
||||
SigCm = 0.5d0*(SigC - transpose(SigC))
|
||||
SigC = 0.5d0*(SigC + transpose(SigC))
|
||||
|
||||
call MOtoAO_transform(nBas,S,c,SigCp)
|
||||
! call MOtoAO_transform(nBas2,S,C,SigC)
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
! Build individual Fock matrices
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
|
||||
Faa(:,:) = Hc(:,:) + Jaa(:,:) + Jbb(:,:) + Kaa(:,:)
|
||||
Fab(:,:) = + Kab(:,:)
|
||||
Fba(:,:) = + Kba(:,:)
|
||||
Fbb(:,:) = Hc(:,:) + Jbb(:,:) + Jaa(:,:) + Kbb(:,:)
|
||||
|
||||
! Compute commutator and convergence criteria
|
||||
! Build super Fock matrix
|
||||
|
||||
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||
F( 1:nBas , 1:nBas ) = Faa(1:nBas,1:nBas)
|
||||
F( 1:nBas ,nBas+1:nBas2) = Fab(1:nBas,1:nBas)
|
||||
F(nBas+1:nBas2, 1:nBas ) = Fba(1:nBas,1:nBas)
|
||||
F(nBas+1:nBas2,nBas+1:nBas2) = Fbb(1:nBas,1:nBas)
|
||||
|
||||
! DIIS extrapolation
|
||||
! ... and add self-energy
|
||||
|
||||
F(:,:) = F(:,:) + SigC(:,:)
|
||||
|
||||
! Compute commutator and convergence criteria
|
||||
|
||||
err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
if(max_diis > 1) then
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
|
||||
call DIIS_extrapolation(rcond,nBas2Sq,nBas2Sq,n_diis,err_diis,F_diis,err,F)
|
||||
end if
|
||||
|
||||
! Diagonalize Hamiltonian in AO basis
|
||||
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
|
||||
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,eGW)
|
||||
c = matmul(X,cp)
|
||||
SigCp = matmul(transpose(c),matmul(SigCp,c))
|
||||
Cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas2,Cp,eGW)
|
||||
|
||||
! Compute new density matrix in the AO basis
|
||||
! Back-transform eigenvectors in non-orthogonal basis
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
C(:,:) = matmul(X,Cp)
|
||||
|
||||
SigC = matmul(transpose(c),matmul(SigC,c))
|
||||
|
||||
! Form super density matrix
|
||||
|
||||
P(:,:) = matmul(C(:,1:nO),transpose(C(:,1:nO)))
|
||||
|
||||
! Compute individual density matrices
|
||||
|
||||
Paa(:,:) = P( 1:nBas , 1:nBas )
|
||||
Pab(:,:) = P( 1:nBas ,nBas+1:nBas2)
|
||||
Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
|
||||
Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(error))
|
||||
Conv = maxval(abs(err))
|
||||
eOld(:) = eGW(:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Kinetic energy
|
||||
! Kinetic energy
|
||||
|
||||
ET = trace_matrix(nBas,matmul(P,T))
|
||||
ETaa = trace_matrix(nBas,matmul(Paa,T))
|
||||
ETbb = trace_matrix(nBas,matmul(Pbb,T))
|
||||
|
||||
! Potential energy
|
||||
ET = ETaa + ETbb
|
||||
|
||||
EV = trace_matrix(nBas,matmul(P,V))
|
||||
! Potential energy
|
||||
|
||||
! Hartree energy
|
||||
EVaa = trace_matrix(nBas,matmul(Paa,V))
|
||||
EVbb = trace_matrix(nBas,matmul(Pbb,V))
|
||||
|
||||
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
||||
EV = EVaa + EVbb
|
||||
|
||||
! Exchange energy
|
||||
! Hartree energy
|
||||
|
||||
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
EJaaaa = 0.5d0*trace_matrix(nBas,matmul(Paa,Jaa))
|
||||
EJaabb = 0.5d0*trace_matrix(nBas,matmul(Paa,Jbb))
|
||||
EJbbaa = 0.5d0*trace_matrix(nBas,matmul(Pbb,Jaa))
|
||||
EJbbbb = 0.5d0*trace_matrix(nBas,matmul(Pbb,Jbb))
|
||||
|
||||
! Total energy
|
||||
EJ = EJaaaa + EJaabb + EJbbaa + EJbbbb
|
||||
|
||||
EqsGW = ET + EV + EJ + Ex
|
||||
! Exchange energy
|
||||
|
||||
EKaaaa = 0.5d0*trace_matrix(nBas,matmul(Paa,Kaa))
|
||||
EKabba = 0.5d0*trace_matrix(nBas,matmul(Pab,Kba))
|
||||
EKbaab = 0.5d0*trace_matrix(nBas,matmul(Pba,Kab))
|
||||
EKbbbb = 0.5d0*trace_matrix(nBas,matmul(Pbb,Kbb))
|
||||
|
||||
EK = EKaaaa + EKabba + EKbaab + EKbbbb
|
||||
|
||||
! Total energy
|
||||
|
||||
EqsGW = ET + EV + EJ + EK
|
||||
|
||||
! Print results
|
||||
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
|
||||
call dipole_moment(nBas2,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsGW(nBas2,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,EK,EcGM,EcRPA,EqsGW,dipole)
|
||||
|
||||
enddo
|
||||
!------------------------------------------------------------------------
|
||||
@ -276,15 +371,11 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
|
||||
endif
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
|
||||
call GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas2,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
@ -342,7 +433,7 @@ subroutine qsGGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,do
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW correlation energy (singlet) =',EcBSE(1)
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW correlation energy (triplet) =',3d0*EcBSE(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW correlation energy =',EcBSE(1) + 3d0*EcBSE(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW total energy =',ENuc + ERHF + EcBSE(1) + 3d0*EcBSE(2)
|
||||
! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@qsGW total energy =',ENuc + EGHF + EcBSE(1) + 3d0*EcBSE(2)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
|
||||
@ -50,13 +50,14 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
|
||||
double precision,intent(inout):: dipole_int_MO(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nSCF
|
||||
integer :: nBasSq
|
||||
integer :: ispin
|
||||
integer :: ixyz
|
||||
integer :: n_diis
|
||||
double precision :: ET
|
||||
double precision :: EV
|
||||
@ -168,6 +169,11 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
! AO to MO transformation of two-electron integrals
|
||||
|
||||
dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz))
|
||||
end do
|
||||
|
||||
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -52,14 +52,15 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
double precision,intent(inout):: ERI_aabb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_bbbb(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
||||
double precision,intent(inout):: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(inout):: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nSCF
|
||||
integer :: nBasSq
|
||||
integer :: ispin
|
||||
integer :: ixyz
|
||||
integer :: is
|
||||
integer :: n_diis
|
||||
integer :: nS_aa,nS_bb,nS_sc
|
||||
@ -181,6 +182,14 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
|
||||
! AO to MO transformation of two-electron integrals
|
||||
!--------------------------------------------------
|
||||
|
||||
dipole_int_aa(:,:,:) = dipole_int_AO(:,:,:)
|
||||
dipole_int_bb(:,:,:) = dipole_int_AO(:,:,:)
|
||||
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz))
|
||||
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz))
|
||||
end do
|
||||
|
||||
! 4-index transform for (aa|aa) block
|
||||
|
||||
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
|
||||
|
||||
@ -254,7 +254,7 @@ subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,
|
||||
call wall_time(start_GW)
|
||||
call GGW(doG0W0,doevGW,doqsGW,maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
nBas,nBas2,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
|
||||
Loading…
Reference in New Issue
Block a user