mirror of
https://github.com/pfloos/quack
synced 2024-12-22 04:13:52 +01:00
remove SRG-qsGW methods
This commit is contained in:
parent
c2d92e2299
commit
9f98f7b856
@ -12,8 +12,8 @@
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F F F F
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# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
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F F F F F F
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# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
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F F F F F F
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# G0W0 evGW qsGW ufG0W0 ufGW
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F F F F F
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# G0T0pp evGTpp qsGTpp ufG0T0pp
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F F F F
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# G0T0eh evGTeh qsGTeh
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@ -4,7 +4,7 @@
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F
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# CC: maxSCF thresh DIIS
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64 0.00001 5
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# spin: TDA singlet triplet
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# LR: TDA singlet triplet
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F T T
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# GF: maxSCF thresh DIIS lin eta renorm reg
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256 0.00001 5 F 0.0 0 F
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@ -1,5 +1,5 @@
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subroutine GG0W0(dotest,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,EGHF,ERI,dipole_int,eHF)
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linearize,eta,doSRG,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
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! Perform G0W0 calculation
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implicit none
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@ -22,7 +22,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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logical,intent(in) :: dTDA
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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logical,intent(in) :: doSRG
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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@ -77,11 +77,13 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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write(*,*)
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end if
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! TDA
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! SRG regularization
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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if(doSRG) then
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write(*,*) '*** SRG regularized qsGW scheme ***'
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write(*,*)
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end if
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! Memory allocation
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@ -110,9 +112,11 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Compute GW self-energy !
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!------------------------!
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if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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call GGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
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if(doSRG) then
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call GGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
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else
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call GGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,SigC,Z)
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end if
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!-----------------------------------!
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! Solve the quasi-particle equation !
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@ -1,5 +1,5 @@
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subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, &
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TDA_W,TDA,dBSE,dTDA,linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,S,X,T,V,Hc, &
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subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, &
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TDA_W,TDA,dBSE,dTDA,linearize,eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,S,X,T,V,Hc, &
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ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,eHF)
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! GW module
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@ -30,7 +30,7 @@ subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchan
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logical,intent(in) :: doppBSE
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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logical,intent(in) :: doSRG
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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@ -71,7 +71,7 @@ subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchan
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call wall_time(start_GW)
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call GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
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linearize,eta,doSRG,nBas2,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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@ -88,7 +88,7 @@ subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchan
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call wall_time(start_GW)
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call evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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linearize,eta,regularize,nBas2,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
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linearize,eta,doSRG,nBas2,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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@ -105,7 +105,7 @@ subroutine GGW(dotest,doG0W0,doevGW,doqsGW,maxSCF,thresh,max_diis,doACFDT,exchan
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call wall_time(start_GW)
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call qsGGW(dotest,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,EGHF,S,X,T,V,Hc,ERI_AO,ERI, &
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eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,S,X,T,V,Hc,ERI_AO,ERI, &
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dipole_int_AO,dipole_int,PHF,cHF,eHF)
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call wall_time(end_GW)
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144
src/GW/GGW_SRG_self_energy.f90
Normal file
144
src/GW/GGW_SRG_self_energy.f90
Normal file
@ -0,0 +1,144 @@
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subroutine GGW_SRG_self_energy(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Compute correlation part of the self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nOrb
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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(nOrb)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nOrb,nOrb,nS)
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! Local variables
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integer :: i,j,a,b
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integer :: p,q
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integer :: m
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double precision :: Dpim,Dqim,Dpam,Dqam,Diam
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double precision :: s
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! Output variables
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double precision,intent(out) :: EcGM
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double precision,intent(out) :: SigC(nOrb,nOrb)
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double precision,intent(out) :: Z(nOrb)
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!--------------------!
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! SRG flow parameter !
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!--------------------!
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s = 500d0
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!--------------------!
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! SRG-GW self-energy !
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!--------------------!
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SigC(:,:) = 0d0
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! Occupied part of the correlation self-energy
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nOrb,nR,e,Om) &
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!$OMP PRIVATE(m,i,q,p,Dpim,Dqim) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nOrb-nR
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do p=nC+1,nOrb-nR
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do m=1,nS
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do i=nC+1,nO
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Dpim = e(p) - e(i) + Om(m)
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Dqim = e(q) - e(i) + Om(m)
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SigC(p,q) = SigC(p,q) &
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+ rho(p,i,m)*rho(q,i,m)* &
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(1d0-exp(-s*Dpim*Dpim)*exp(-s*Dqim*Dqim))*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
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end do
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end do
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end do
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end do
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!$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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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nOrb,e,Om) &
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!$OMP PRIVATE(m,a,q,p,Dpam,Dqam) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do q=nC+1,nOrb-nR
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do p=nC+1,nOrb-nR
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do m=1,nS
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do a=nO+1,nOrb-nR
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Dpam = e(p) - e(a) - Om(m)
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Dqam = e(q) - e(a) - Om(m)
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SigC(p,q) = SigC(p,q) &
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+ rho(p,a,m)*rho(q,a,m)* &
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(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam))*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
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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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!------------------------!
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! Renormalization factor !
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!------------------------!
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Z(:) = 0d0
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! Occupied part of the renormlization factor
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do p=nC+1,nOrb-nR
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do i=nC+1,nO
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do m=1,nS
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Dpim = e(p) - e(i) + Om(m)
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Z(p) = Z(p) - rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim**2
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end do
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end do
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end do
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! Virtual part of the renormlization factor
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do p=nC+1,nOrb-nR
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do a=nO+1,nOrb-nR
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do m=1,nS
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Dpam = e(p) - e(a) - Om(m)
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Z(p) = Z(p) - rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2
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end do
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end do
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end do
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Z(:) = 1d0/(1d0 - Z(:))
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!-------------------------------------!
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! Galitskii-Migdal correlation energy !
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!-------------------------------------!
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EcGM = 0d0
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do i=nC+1,nO
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do a=nO+1,nOrb-nR
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do m=1,nS
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Diam = e(a) - e(i) + Om(m)
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EcGM = EcGM - rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
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end do
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end do
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end do
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end subroutine
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134
src/GW/GGW_SRG_self_energy_diag.f90
Normal file
134
src/GW/GGW_SRG_self_energy_diag.f90
Normal file
@ -0,0 +1,134 @@
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subroutine GGW_SRG_self_energy_diag(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Compute correlation part of the self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nOrb
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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(nOrb)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nOrb,nOrb,nS)
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! Local variables
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integer :: i,j,a,b
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integer :: p
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integer :: m
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double precision :: Dpim,Dpam,Diam
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double precision :: s
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! Output variables
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double precision,intent(out) :: EcGM
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double precision,intent(out) :: SigC(nOrb)
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double precision,intent(out) :: Z(nOrb)
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!--------------------!
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! SRG flow parameter !
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!--------------------!
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s = 500d0
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!--------------------!
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! SRG-GW self-energy !
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!--------------------!
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SigC(:) = 0d0
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! Occupied part of the correlation self-energy
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nOrb,nR,e,Om) &
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!$OMP PRIVATE(m,i,p,Dpim) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do p=nC+1,nOrb-nR
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do m=1,nS
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do i=nC+1,nO
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Dpim = e(p) - e(i) + Om(m)
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SigC(p) = SigC(p) + rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
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end do
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end do
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end do
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!$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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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nOrb,e,Om) &
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!$OMP PRIVATE(m,a,p,Dpam) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do p=nC+1,nOrb-nR
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do m=1,nS
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do a=nO+1,nOrb-nR
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Dpam = e(p) - e(a) - Om(m)
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SigC(p) = SigC(p) + rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
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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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!------------------------!
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! Renormalization factor !
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!------------------------!
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Z(:) = 0d0
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! Occupied part of the renormlization factor
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do p=nC+1,nOrb-nR
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do i=nC+1,nO
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do m=1,nS
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Dpim = e(p) - e(i) + Om(m)
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Z(p) = Z(p) - rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim**2
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end do
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end do
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end do
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! Virtual part of the renormlization factor
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do p=nC+1,nOrb-nR
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do a=nO+1,nOrb-nR
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do m=1,nS
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Dpam = e(p) - e(a) - Om(m)
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Z(p) = Z(p) - rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2
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end do
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end do
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end do
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Z(:) = 1d0/(1d0 - Z(:))
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!-------------------------------------!
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! Galitskii-Migdal correlation energy !
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!-------------------------------------!
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EcGM = 0d0
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do i=nC+1,nO
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do a=nO+1,nOrb-nR
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do m=1,nS
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Diam = e(a) - e(i) + Om(m)
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EcGM = EcGM - rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
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end do
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end do
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end do
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end subroutine
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@ -73,9 +73,21 @@ subroutine GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,di
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call GGW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
|
||||
call GGW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
|
||||
|
||||
EcBSE = 0d0
|
||||
|
||||
! Compute BSE excitation energies
|
||||
!-----!
|
||||
! TDA !
|
||||
!-----!
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated in phBSE!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
!---------------------------------!
|
||||
! Compute BSE excitation energies !
|
||||
!---------------------------------!
|
||||
|
||||
EcBSE = 0d0
|
||||
|
||||
call phGLR_A(dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
|
||||
if(.not.TDA) call phGLR_B(dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine GGW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
|
||||
subroutine GGW_self_energy(eta,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
|
||||
|
||||
! Compute correlation part of the self-energy and the renormalization factor
|
||||
|
||||
@ -8,15 +8,15 @@ subroutine GGW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: e(nOrb)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
double precision,intent(in) :: rho(nOrb,nOrb,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -27,71 +27,118 @@ subroutine GGW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcGM
|
||||
double precision,intent(out) :: Sig(nBas,nBas)
|
||||
double precision,intent(out) :: Z(nBas)
|
||||
|
||||
! Initialize
|
||||
|
||||
Sig(:,:) = 0d0
|
||||
Z(:) = 0d0
|
||||
double precision,intent(out) :: Sig(nOrb,nOrb)
|
||||
double precision,intent(out) :: Z(nOrb)
|
||||
|
||||
!----------------!
|
||||
! GW self-energy !
|
||||
!----------------!
|
||||
|
||||
Sig(:,:) = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
|
||||
!$OMP PRIVATE(m,i,q,p,eps,num) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do q=nC+1,nBas-nR
|
||||
do p=nC+1,nBas-nR
|
||||
do m=1,nS
|
||||
do i=nC+1,nO
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nOrb,nR,e,Om) &
|
||||
!$OMP PRIVATE(m,i,q,p,eps,num) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do q=nC+1,nOrb-nR
|
||||
do p=nC+1,nOrb-nR
|
||||
do m=1,nS
|
||||
do i=nC+1,nO
|
||||
|
||||
eps = e(p) - e(i) + Om(m)
|
||||
num = rho(p,i,m)*rho(q,i,m)
|
||||
Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
|
||||
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
eps = e(p) - e(i) + Om(m)
|
||||
num = rho(p,i,m)*rho(q,i,m)
|
||||
Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nOrb,nR,e,Om) &
|
||||
!$OMP PRIVATE(m,a,q,p,eps,num) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do q=nC+1,nOrb-nR
|
||||
do p=nC+1,nOrb-nR
|
||||
do m=1,nS
|
||||
do a=nO+1,nOrb-nR
|
||||
|
||||
eps = e(p) - e(a) - Om(m)
|
||||
num = rho(p,a,m)*rho(q,a,m)
|
||||
Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!------------------------!
|
||||
! Renormalization factor !
|
||||
!------------------------!
|
||||
|
||||
Z(:) = 0d0
|
||||
|
||||
! Occupied part of the renormalization factor
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
|
||||
!$OMP PRIVATE(m,a,q,p,eps,num) &
|
||||
!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nOrb,nR,e,Om) &
|
||||
!$OMP PRIVATE(m,i,q,p,eps,num) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do q=nC+1,nBas-nR
|
||||
do p=nC+1,nBas-nR
|
||||
do m=1,nS
|
||||
do a=nO+1,nBas-nR
|
||||
!$OMP DO
|
||||
do p=nC+1,nOrb-nR
|
||||
do m=1,nS
|
||||
do i=nC+1,nO
|
||||
|
||||
eps = e(p) - e(a) - Om(m)
|
||||
num = rho(p,a,m)*rho(q,a,m)
|
||||
Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
|
||||
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
eps = e(p) - e(i) + Om(m)
|
||||
num = rho(p,i,m)*rho(q,i,m)
|
||||
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! Galitskii-Migdal correlation energy
|
||||
! Virtual part of the renormalization factor
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(Sig,Z,rho,eta,nS,nC,nO,nOrb,nR,e,Om) &
|
||||
!$OMP PRIVATE(m,a,q,p,eps,num) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do p=nC+1,nOrb-nR
|
||||
do m=1,nS
|
||||
do a=nO+1,nOrb-nR
|
||||
|
||||
eps = e(p) - e(a) - Om(m)
|
||||
num = rho(p,a,m)*rho(q,a,m)
|
||||
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
Z(:) = 1d0/(1d0 - Z(:))
|
||||
|
||||
!-------------------------------------!
|
||||
! Galitskii-Migdal correlation energy !
|
||||
!-------------------------------------!
|
||||
|
||||
EcGM = 0d0
|
||||
do m=1,nS
|
||||
do a=nO+1,nBas-nR
|
||||
do a=nO+1,nOrb-nR
|
||||
do i=nC+1,nO
|
||||
|
||||
eps = e(a) - e(i) + Om(m)
|
||||
@ -102,8 +149,4 @@ subroutine GGW_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Sig,Z)
|
||||
end do
|
||||
end do
|
||||
|
||||
! Compute renormalization factor from derivative
|
||||
|
||||
Z(:) = 1d0/(1d0 - Z(:))
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -1,53 +0,0 @@
|
||||
subroutine GW_regularization(nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||||
|
||||
! Regularize GW excitation densities via SRG
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
integer,intent(in) :: e(nBas)
|
||||
integer,intent(in) :: Om(nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: p,i,a,m
|
||||
double precision :: s
|
||||
double precision :: kappa
|
||||
double precision :: Dpim,Dpam
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(inout):: rho(nBas,nBas,nS)
|
||||
|
||||
! SRG flow parameter
|
||||
|
||||
s = 500d0
|
||||
|
||||
! Regularize excitation densities
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do m=1,nS
|
||||
|
||||
do i=nC+1,nO
|
||||
Dpim = e(p) - e(i) + Om(m)
|
||||
kappa = 1d0 - exp(-Dpim*Dpim*s)
|
||||
rho(p,i,m) = kappa*rho(p,i,m)
|
||||
end do
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
Dpam = e(p) - e(a) - Om(m)
|
||||
kappa = 1d0 - exp(-Dpam*Dpam*s)
|
||||
rho(p,a,m) = kappa*rho(p,a,m)
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
|
||||
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
|
||||
subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_diis,doACFDT, &
|
||||
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
linearize,eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
! Restricted GW module
|
||||
@ -17,7 +17,6 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
logical,intent(in) :: doqsGW
|
||||
logical,intent(in) :: doufG0W0
|
||||
logical,intent(in) :: doufGW
|
||||
logical,intent(in) :: doSRGqsGW
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
@ -36,7 +35,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
logical,intent(in) :: triplet
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
logical,intent(in) :: doSRG
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
@ -77,7 +76,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
|
||||
call wall_time(start_GW)
|
||||
call RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
@ -94,7 +93,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
|
||||
call wall_time(start_GW)
|
||||
call evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
singlet,triplet,linearize,eta,regularize,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
singlet,triplet,linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
@ -111,7 +110,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
|
||||
call wall_time(start_GW)
|
||||
call qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2, &
|
||||
TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc, &
|
||||
TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,doSRG,nNuc,ZNuc,rNuc, &
|
||||
ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
||||
dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
call wall_time(end_GW)
|
||||
@ -122,26 +121,6 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform SRG-qsGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doSRGqsGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
call SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS, &
|
||||
ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, &
|
||||
PHF,cHF,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufG0W0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
@ -1,419 +0,0 @@
|
||||
subroutine SRG_qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||||
double precision,intent(in) :: ENuc
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nS(nspin)
|
||||
|
||||
double precision,intent(in) :: EUHF
|
||||
double precision,intent(in) :: eHF(nBas,nspin)
|
||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: PHF(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||
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(inout):: dipole_int_aa(nBas,nBas,ncart)
|
||||
double precision,intent(inout):: dipole_int_bb(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: dRPA
|
||||
integer :: nSCF
|
||||
integer :: nBasSq
|
||||
integer :: ispin
|
||||
integer :: ixyz
|
||||
integer :: is
|
||||
integer :: n_diis
|
||||
integer :: nSa,nSb,nSt
|
||||
double precision :: dipole(ncart)
|
||||
|
||||
double precision :: ET(nspin)
|
||||
double precision :: EV(nspin)
|
||||
double precision :: EJ(nsp)
|
||||
double precision :: EK(nspin)
|
||||
double precision :: EcRPA(nspin)
|
||||
double precision :: EcGM(nspin)
|
||||
double precision :: EqsGW
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: Conv
|
||||
double precision :: rcond(nspin)
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: err_diis(:,:,:)
|
||||
double precision,allocatable :: F_diis(:,:,:)
|
||||
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
double precision,allocatable :: Om(:)
|
||||
double precision,allocatable :: XpY(:,:)
|
||||
double precision,allocatable :: XmY(:,:)
|
||||
double precision,allocatable :: rho(:,:,:,:)
|
||||
double precision,allocatable :: c(:,:,:)
|
||||
double precision,allocatable :: cp(:,:,:)
|
||||
double precision,allocatable :: eGW(:,:)
|
||||
double precision,allocatable :: P(:,:,:)
|
||||
double precision,allocatable :: F(:,:,:)
|
||||
double precision,allocatable :: Fp(:,:,:)
|
||||
double precision,allocatable :: J(:,:,:)
|
||||
double precision,allocatable :: K(:,:,:)
|
||||
double precision,allocatable :: SigC(:,:,:)
|
||||
double precision,allocatable :: SigCp(:,:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
double precision,allocatable :: err(:,:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'*************************************'
|
||||
write(*,*)'* Unrestricted SRG-qsGW Calculation *'
|
||||
write(*,*)'*************************************'
|
||||
write(*,*)
|
||||
|
||||
! Warning
|
||||
|
||||
write(*,*) '!! ERIs in MO basis will be overwritten in qsUGW !!'
|
||||
write(*,*)
|
||||
|
||||
! Stuff
|
||||
|
||||
nBasSq = nBas*nBas
|
||||
dRPA = .true.
|
||||
|
||||
! TDA for W
|
||||
|
||||
if(TDA_W) then
|
||||
write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! Memory allocation
|
||||
|
||||
nSa = nS(1)
|
||||
nSb = nS(2)
|
||||
nSt = nSa + nSb
|
||||
|
||||
allocate(Aph(nSt,nSt),Bph(nSt,nSt),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),Z(nBas,nspin),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt), &
|
||||
rho(nBas,nBas,nSt,nspin),err(nBas,nBas,nspin),err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
|
||||
|
||||
! Initialization
|
||||
|
||||
nSCF = -1
|
||||
n_diis = 0
|
||||
ispin = 1
|
||||
Conv = 1d0
|
||||
P(:,:,:) = PHF(:,:,:)
|
||||
eGW(:,:) = eHF(:,:)
|
||||
c(:,:,:) = cHF(:,:,:)
|
||||
F_diis(:,:,:) = 0d0
|
||||
err_diis(:,:,:) = 0d0
|
||||
rcond(:) = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||
|
||||
! Increment
|
||||
|
||||
nSCF = nSCF + 1
|
||||
|
||||
! Buid Hartree matrix
|
||||
|
||||
do is=1,nspin
|
||||
call Hartree_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),J(:,:,is))
|
||||
end do
|
||||
|
||||
! Compute exchange part of the self-energy
|
||||
|
||||
do is=1,nspin
|
||||
call exchange_matrix_AO_basis(nBas,P(:,:,is),ERI_AO(:,:,:,:),K(:,:,is))
|
||||
end do
|
||||
|
||||
!--------------------------------------------------
|
||||
! AO to MO transformation of two-electron integrals
|
||||
!--------------------------------------------------
|
||||
|
||||
do ixyz=1,ncart
|
||||
call AOtoMO(nBas,nBas,c(:,:,1),dipole_int_AO(:,:,ixyz),dipole_int_aa(:,:,ixyz))
|
||||
call AOtoMO(nBas,nBas,c(:,:,2),dipole_int_AO(:,:,ixyz),dipole_int_bb(:,:,ixyz))
|
||||
end do
|
||||
|
||||
! 4-index transform for (aa|aa) block
|
||||
|
||||
call AOtoMO_ERI_UHF(1,1,nBas,c,ERI_AO,ERI_aaaa)
|
||||
|
||||
! 4-index transform for (aa|bb) block
|
||||
|
||||
call AOtoMO_ERI_UHF(1,2,nBas,c,ERI_AO,ERI_aabb)
|
||||
|
||||
! 4-index transform for (bb|bb) block
|
||||
|
||||
call AOtoMO_ERI_UHF(2,2,nBas,c,ERI_AO,ERI_bbbb)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
|
||||
if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
|
||||
|
||||
call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
|
||||
|
||||
!----------------------!
|
||||
! Excitation densities !
|
||||
!----------------------!
|
||||
|
||||
call UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
|
||||
|
||||
!------------------------------------------------!
|
||||
! Compute self-energy and renormalization factor !
|
||||
!------------------------------------------------!
|
||||
|
||||
call UGW_SRG_self_energy(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
do is=1,nspin
|
||||
call MOtoAO(nBas,nBas,S,c(:,:,is),SigC(:,:,is),SigCp(:,:,is))
|
||||
end do
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
|
||||
do is=1,nspin
|
||||
F(:,:,is) = Hc(:,:) + J(:,:,is) + J(:,:,mod(is,2)+1) + K(:,:,is) + SigCp(:,:,is)
|
||||
end do
|
||||
|
||||
! Check convergence
|
||||
|
||||
do is=1,nspin
|
||||
err(:,:,is) = matmul(F(:,:,is),matmul(P(:,:,is),S(:,:))) - matmul(matmul(S(:,:),P(:,:,is)),F(:,:,is))
|
||||
end do
|
||||
|
||||
if(nSCF > 1) Conv = maxval(abs(err))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
if(max_diis > 1) then
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
do is=1,nspin
|
||||
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,is), &
|
||||
F_diis(:,1:n_diis,is),err(:,:,is),F(:,:,is))
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
do is=1,nspin
|
||||
Fp(:,:,is) = matmul(transpose(X(:,:)),matmul(F(:,:,is),X(:,:)))
|
||||
end do
|
||||
|
||||
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
|
||||
|
||||
cp(:,:,:) = Fp(:,:,:)
|
||||
do is=1,nspin
|
||||
call diagonalize_matrix(nBas,cp(:,:,is),eGW(:,is))
|
||||
end do
|
||||
|
||||
! Back-transform eigenvectors in non-orthogonal basis
|
||||
|
||||
do is=1,nspin
|
||||
c(:,:,is) = matmul(X(:,:),cp(:,:,is))
|
||||
end do
|
||||
|
||||
! Back-transform self-energy
|
||||
|
||||
do is=1,nspin
|
||||
call AOtoMO(nBas,nBas,c(:,:,is),SigCp(:,:,is),SigC(:,:,is))
|
||||
end do
|
||||
|
||||
! Compute density matrix
|
||||
|
||||
do is=1,nspin
|
||||
P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is)))
|
||||
end do
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Kinetic energy
|
||||
|
||||
do is=1,nspin
|
||||
ET(is) = trace_matrix(nBas,matmul(P(:,:,is),T(:,:)))
|
||||
end do
|
||||
|
||||
! Potential energy
|
||||
|
||||
do is=1,nspin
|
||||
EV(is) = trace_matrix(nBas,matmul(P(:,:,is),V(:,:)))
|
||||
end do
|
||||
|
||||
! Hartree energy
|
||||
|
||||
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
|
||||
EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
|
||||
+ 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
|
||||
EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
|
||||
|
||||
! Exchange energy
|
||||
|
||||
do is=1,nspin
|
||||
EK(is) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,is),K(:,:,is)))
|
||||
end do
|
||||
|
||||
! Total energy
|
||||
|
||||
EqsGW = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(EK(:))
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Print results
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,S,ENuc,ET,EV,EJ,EK,EcGM,EcRPA(ispin),EqsGW,SigCp,Z,dipole)
|
||||
|
||||
end do
|
||||
!------------------------------------------------------------------------
|
||||
! End main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Did it actually converge?
|
||||
|
||||
if(nSCF == maxSCF) then
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)' Convergence failed '
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
stop
|
||||
|
||||
end if
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
deallocate(cp,P,F,Fp,J,K,SigC,SigCp,Z,Om,XpY,XmY,rho,err,err_diis,F_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
|
||||
if(BSE) then
|
||||
|
||||
call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,c,eGW,eGW,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
EcBSE(1) = 0.5d0*EcBSE(1)
|
||||
EcBSE(2) = 0.5d0*EcBSE(2)
|
||||
|
||||
else
|
||||
|
||||
EcBSE(2) = 0.0d0
|
||||
|
||||
end if
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@qsGW@UHF correlation energy (spin-conserved) = ',EcBSE(1),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@qsGW@UHF correlation energy (spin-flip) = ',EcBSE(2),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@qsGW@UHF correlation energy = ',sum(EcBSE),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@qsGW@UHF total energy = ',ENuc + EqsGW + sum(EcBSE),' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! Compute the BSE correlation energy via the adiabatic connection
|
||||
|
||||
if(doACFDT) then
|
||||
|
||||
write(*,*) '--------------------------------------------------------------'
|
||||
write(*,*) ' Adiabatic connection version of BSE@qsUGW correlation energy '
|
||||
write(*,*) '--------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
write(*,*) '*** scaled screening version (XBS) ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
|
||||
eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcRPA)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@qsGW@UHF correlation energy (spin-conserved) = ',EcRPA(1),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@qsGW@UHF correlation energy (spin-flip) = ',EcRPA(2),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@qsGW@UHF correlation energy = ',sum(EcRPA),' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@qsGW@UHF total energy = ',ENuc + EqsGW + sum(EcRPA),' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
call dump_test_value('U','qsGW correlation energy',EcRPA)
|
||||
call dump_test_value('U','qsGW HOMOa energy',eGW(nO(1),1))
|
||||
call dump_test_value('U','qsGW LUMOa energy',eGW(nO(1)+1,1))
|
||||
call dump_test_value('U','qsGW HOMOa energy',eGW(nO(2),2))
|
||||
call dump_test_value('U','qsGW LUMOa energy',eGW(nO(2)+1,2))
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
@ -86,11 +86,13 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA
|
||||
! SRG regularization
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
if(doSRG) then
|
||||
|
||||
write(*,*) '*** SRG regularized qsGW scheme ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Memory allocation
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
|
||||
subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_diis,doACFDT, &
|
||||
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
|
||||
linearize,eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
|
||||
! GW module
|
||||
@ -17,7 +17,6 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
logical,intent(in) :: doqsGW
|
||||
logical,intent(in) :: doufG0W0
|
||||
logical,intent(in) :: doufGW
|
||||
logical,intent(in) :: doSRGqsGW
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
@ -36,7 +35,7 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
logical,intent(in) :: spin_flip
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
logical,intent(in) :: doSRG
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
@ -79,7 +78,7 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
|
||||
call wall_time(start_GW)
|
||||
call UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
linearize,eta,doSRG,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
@ -97,7 +96,7 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
|
||||
call wall_time(start_GW)
|
||||
call evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S, &
|
||||
spin_conserved,spin_flip,linearize,eta,doSRG,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
@ -115,7 +114,7 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
|
||||
call wall_time(start_GW)
|
||||
call qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF, &
|
||||
spin_conserved,spin_flip,eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
@ -125,24 +124,6 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform SRG-qsGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doSRGqsGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
call SRG_qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufG0W0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
@ -57,7 +57,7 @@ subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO
|
||||
|
||||
double precision,intent(out) :: EcBSE(nspin)
|
||||
|
||||
! Memory allocation
|
||||
! Memory allocation
|
||||
|
||||
nS_aa = nS(1)
|
||||
nS_bb = nS(2)
|
||||
@ -69,6 +69,15 @@ subroutine UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO
|
||||
|
||||
allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
|
||||
|
||||
!-----!
|
||||
! TDA !
|
||||
!-----!
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated in phBSE!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
!--------------------------!
|
||||
! Spin-conserved screening !
|
||||
!--------------------------!
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
linearize,eta,doSRG,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
@ -27,7 +27,7 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
logical,intent(in) :: doppBSE
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
logical,intent(in) :: doSRG
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
@ -79,11 +79,13 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA
|
||||
! SRG regularization
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
if(doSRG) then
|
||||
|
||||
write(*,*) '*** SRG regularized qsGW scheme ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Linear mixing
|
||||
@ -127,9 +129,11 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
|
||||
if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
|
||||
|
||||
call GGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
if(doSRG) then
|
||||
call GGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
else
|
||||
call GGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
end if
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
|
||||
|
||||
@ -83,6 +83,15 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! SRG regularization
|
||||
|
||||
if(doSRG) then
|
||||
|
||||
write(*,*) '*** SRG regularized qsGW scheme ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Linear mixing
|
||||
|
||||
linear_mixing = .false.
|
||||
|
||||
@ -90,11 +90,13 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA
|
||||
! SRG regularization
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
if(doSRG) then
|
||||
|
||||
write(*,*) '*** SRG regularized qsGW scheme ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, &
|
||||
eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, &
|
||||
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
! Generalized version of quasiparticle self-consistent GW
|
||||
@ -25,7 +25,7 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: doppBSE
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
logical,intent(in) :: doSRG
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
@ -130,11 +130,13 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA
|
||||
! SRG regularization
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
if(doSRG) then
|
||||
|
||||
write(*,*) '*** SRG regularized qsGW scheme ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Memory allocation
|
||||
@ -261,9 +263,11 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
call GGW_excitation_density(nBas2,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
||||
|
||||
if(regularize) call GW_regularization(nBas2,nC,nO,nV,nR,nS,eGW,Om,rho)
|
||||
|
||||
call GGW_self_energy(eta,nBas2,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
if(doSRG) then
|
||||
call GGW_SRG_self_energy(nBas2,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
else
|
||||
call GGW_self_energy(eta,nBas2,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
end if
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
|
||||
@ -126,11 +126,13 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! TDA
|
||||
! SRG regularization
|
||||
|
||||
if(TDA) then
|
||||
write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
if(doSRG) then
|
||||
|
||||
write(*,*) '*** SRG regularized qsGW scheme ***'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Memory allocation
|
||||
|
||||
@ -12,7 +12,7 @@ program QuAcK
|
||||
logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||
logical :: dophRPA,dophRPAx,docrRPA,doppRPA
|
||||
logical :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
|
||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh
|
||||
|
||||
integer :: nNuc
|
||||
@ -103,7 +103,7 @@ program QuAcK
|
||||
dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
|
||||
doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
@ -210,7 +210,7 @@ program QuAcK
|
||||
if(doRQuAcK) &
|
||||
call RQuAcK(doRtest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
@ -226,7 +226,7 @@ program QuAcK
|
||||
if(doUQuAcK) &
|
||||
call UQuAcK(doUtest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
@ -25,7 +25,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
logical,intent(in) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||
logical,intent(in) :: dophRPA,dophRPAx,docrRPA,doppRPA
|
||||
logical,intent(in) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
|
||||
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||
logical,intent(in) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
|
||||
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
|
||||
|
||||
@ -309,12 +309,12 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
! GW module !
|
||||
!-----------!
|
||||
|
||||
doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW .or. doSRGqsGW
|
||||
doGW = doG0W0 .or. doevGW .or. doqsGW .or. doufG0W0 .or. doufGW
|
||||
|
||||
if(doGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, &
|
||||
call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF_GW,thresh_GW,max_diis_GW, &
|
||||
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T, &
|
||||
V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
@ -6,7 +6,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
||||
dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
doG0W0,doevGW,doqsGW, &
|
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doufG0W0,doufGW, &
|
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doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
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doG0T0eh,doevGTeh,doqsGTeh, &
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@ -25,7 +25,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
||||
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||
logical,intent(out) :: dophRPA,dophRPAx,docrRPA,doppRPA
|
||||
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
|
||||
logical,intent(out) :: doG0T0eh,doevGTeh,doqsGTeh
|
||||
|
||||
@ -147,18 +147,16 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
|
||||
doG0W0 = .false.
|
||||
doevGW = .false.
|
||||
doqsGW = .false.
|
||||
doSRGqsGW = .false.
|
||||
doufG0W0 = .false.
|
||||
doufGW = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) ans1,ans2,ans3,ans4,ans5,ans6
|
||||
read(1,*) ans1,ans2,ans3,ans4,ans5
|
||||
if(ans1 == 'T') doG0W0 = .true.
|
||||
if(ans2 == 'T') doevGW = .true.
|
||||
if(ans3 == 'T') doqsGW = .true.
|
||||
if(ans4 == 'T') doSRGqsGW = .true.
|
||||
if(ans5 == 'T') doufG0W0 = .true.
|
||||
if(ans6 == 'T') doufGW = .true.
|
||||
if(ans4 == 'T') doufG0W0 = .true.
|
||||
if(ans5 == 'T') doufGW = .true.
|
||||
|
||||
! Read GTpp methods
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user