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UGW_SRG
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@ -24,7 +24,6 @@ subroutine RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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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 :: renorm
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double precision :: s
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! Output variables
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@ -49,7 +48,7 @@ subroutine RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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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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!$OMP PRIVATE(m,i,q,p,Dpim,Dqim,renorm) &
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!$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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@ -59,8 +58,9 @@ subroutine RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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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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renorm = (1d0-exp(-s*Dpim*Dpim)*exp(-s*Dqim*Dqim))*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
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SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*renorm
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SigC(p,q) = SigC(p,q) &
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+ 2d0*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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@ -73,7 +73,7 @@ subroutine RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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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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!$OMP PRIVATE(m,a,q,p,Dpam,Dqam,renorm) &
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!$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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@ -83,8 +83,9 @@ subroutine RGW_SRG_self_energy(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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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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renorm = (1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam))*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
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SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*renorm
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SigC(p,q) = SigC(p,q) &
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+ 2d0*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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@ -23,8 +23,7 @@ subroutine RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
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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,Dqim,Dpam,Dqam,Diam
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double precision :: renorm
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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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@ -49,7 +48,7 @@ subroutine RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
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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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!$OMP PRIVATE(m,i,p,Dpim,Dqim,renorm) &
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!$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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@ -57,8 +56,7 @@ subroutine RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
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do i=nC+1,nO
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Dpim = e(p) - e(i) + Om(m)
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renorm = (1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
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SigC(p) = SigC(p) + 2d0*rho(p,i,m)**2*renorm
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SigC(p) = SigC(p) + 2d0*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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@ -70,7 +68,7 @@ subroutine RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
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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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!$OMP PRIVATE(m,a,p,Dpam,Dqam,renorm) &
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!$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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@ -78,8 +76,7 @@ subroutine RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,
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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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renorm = (1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
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SigC(p) = SigC(p) + 2d0*rho(p,a,m)**2*renorm
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SigC(p) = SigC(p) + 2d0*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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@ -217,13 +217,7 @@ subroutine SRG_qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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! Compute self-energy and renormalization factor !
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!------------------------------------------------!
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if(regularize) then
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do is=1,nspin
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call GW_regularization(nBas,nC(is),nO(is),nV(is),nR(is),nSt,eGW(:,is),Om,rho(:,:,:,is))
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end do
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end if
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call USRG_self_energy(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
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call UGW_SRG_self_energy(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,EcGM,SigC,Z)
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! Make correlation self-energy Hermitian and transform it back to AO basis
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@ -1,5 +1,5 @@
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subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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linearize,eta,doSRG,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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! Perform unrestricted G0W0 calculation
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@ -24,7 +24,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
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logical,intent(in) :: spin_flip
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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(nspin)
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@ -127,13 +127,11 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTD
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! Compute self-energy and renormalization factor !
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!------------------------------------------------!
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if(regularize) then
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do is=1,nspin
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call GW_regularization(nBas,nC(is),nO(is),nV(is),nR(is),nSt,eHF(:,is),Om,rho(:,:,:,is))
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end do
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end if
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if(doSRG) then
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call UGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM)
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else
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call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,SigC,Z,EcGM)
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end if
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!-----------------------------------!
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! Solve the quasi-particle equation !
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@ -1,4 +1,4 @@
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subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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subroutine UGW_SRG_self_energy(nBas,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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@ -21,10 +21,9 @@ subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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integer :: ispin
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integer :: i,j,a,b
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integer :: p,q,r
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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 :: t1,t2
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double precision :: s
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! Output variables
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@ -47,8 +46,6 @@ subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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! Occupied part of the correlation self-energy
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! call wall_time(t1)
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP PRIVATE(ispin,m,i,q,p,Dpim,Dqim) &
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@ -59,11 +56,13 @@ subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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do p=nC(ispin)+1,nBas-nR(ispin)
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do m=1,nS
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do i=nC(ispin)+1,nO(ispin)
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Dpim = e(p,ispin) - e(i,ispin) + Om(m)
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Dqim = e(q,ispin) - e(i,ispin) + Om(m)
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SigC(p,q,ispin) = SigC(p,q,ispin) &
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+ rho(p,i,m,ispin)*rho(q,i,m,ispin)*(1d0-dexp(-s*Dpim*Dpim)*dexp(-s*Dqim*Dqim)) &
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*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
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end do
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end do
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end do
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@ -72,12 +71,8 @@ subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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!$OMP END DO
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!$OMP END PARALLEL
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! call wall_time(t2)
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! print *, "first loop", (t2-t1)
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! Virtual part of the correlation self-energy
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call wall_time(t1)
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om) &
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!$OMP PRIVATE(ispin,m,a,q,p,Dpam,Dqam) &
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@ -88,11 +83,13 @@ subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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do p=nC(ispin)+1,nBas-nR(ispin)
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do m=1,nS
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do a=nO(ispin)+1,nBas-nR(ispin)
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Dpam = e(p,ispin) - e(a,ispin) - Om(m)
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Dqam = e(q,ispin) - e(a,ispin) - Om(m)
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SigC(p,q,ispin) = SigC(p,q,ispin) &
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+ rho(p,a,m,ispin)*rho(q,a,m,ispin)*(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam)) &
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*(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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@ -101,14 +98,14 @@ subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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!$OMP END DO
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!$OMP END PARALLEL
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! call wall_time(t2)
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! print *, "second loop", (t2-t1)
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! Initialize
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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 renormalization factor
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do ispin=1,nspin
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do p=nC(ispin)+1,nBas-nR(ispin)
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do i=nC(ispin)+1,nO(ispin)
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@ -120,7 +117,7 @@ subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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end do
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end do
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! Virtual part of the correlation self-energy
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! Virtual part of the renormalization factor
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do ispin=1,nspin
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do p=nC(ispin)+1,nBas-nR(ispin)
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@ -133,11 +130,11 @@ subroutine USRG_self_energy(nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
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end do
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end do
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! Compute renormalization factor from derivative of SigC
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Z(:,:) = 1d0/(1d0 - Z(:,:))
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! Galitskii-Migdal correlation energy
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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 ispin=1,nspin
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141
src/GW/UGW_SRG_self_energy_diag.f90
Normal file
141
src/GW/UGW_SRG_self_energy_diag.f90
Normal file
@ -0,0 +1,141 @@
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subroutine UGW_SRG_self_energy_diag(nBas,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) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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! Local variables
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integer :: ispin
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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(nBas,nspin)
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double precision,intent(out) :: Z(nBas,nspin)
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! SRG flow parameter
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s = 500d0
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! Initialize
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SigC(:,:) = 0d0
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!--------------------!
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! SRG-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(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om) &
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!$OMP PRIVATE(ispin,m,i,p,Dpim) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do ispin=1,nspin
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do p=nC(ispin)+1,nBas-nR(ispin)
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do m=1,nS
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do i=nC(ispin)+1,nO(ispin)
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Dpim = e(p,ispin) - e(i,ispin) + Om(m)
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SigC(p,ispin) = SigC(p,ispin) + rho(p,i,m,ispin)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim
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end do
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end do
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end do
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end do
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!$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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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om) &
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!$OMP PRIVATE(ispin,m,a,p,Dpam) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do ispin=1,nspin
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do p=nC(ispin)+1,nBas-nR(ispin)
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do m=1,nS
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do a=nO(ispin)+1,nBas-nR(ispin)
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Dpam = e(p,ispin) - e(a,ispin) - Om(m)
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SigC(p,ispin) = SigC(p,ispin) + rho(p,a,m,ispin)**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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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 renormalization factor
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do ispin=1,nspin
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||||
do p=nC(ispin)+1,nBas-nR(ispin)
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||||
do i=nC(ispin)+1,nO(ispin)
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||||
do m=1,nS
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||||
Dpim = e(p,ispin) - e(i,ispin) + Om(m)
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||||
Z(p,ispin) = Z(p,ispin) - rho(p,i,m,ispin)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim**2
|
||||
end do
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||||
end do
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||||
end do
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||||
end do
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||||
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||||
! Virtual part of the renormalization factor
|
||||
|
||||
do ispin=1,nspin
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||||
do p=nC(ispin)+1,nBas-nR(ispin)
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||||
do a=nO(ispin)+1,nBas-nR(ispin)
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||||
do m=1,nS
|
||||
Dpam = e(p,ispin) - e(a,ispin) - Om(m)
|
||||
Z(p,ispin) = Z(p,ispin) - rho(p,a,m,ispin)**2*(1d0-dexp(-2d0*s*Dpam*Dpam))/Dpam**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
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||||
|
||||
Z(:,:) = 1d0/(1d0 - Z(:,:))
|
||||
|
||||
!-------------------------------------!
|
||||
! Galitskii-Migdal correlation energy !
|
||||
!-------------------------------------!
|
||||
|
||||
EcGM = 0d0
|
||||
do ispin=1,nspin
|
||||
do i=nC(ispin)+1,nO(ispin)
|
||||
do a=nO(ispin)+1,nBas-nR(ispin)
|
||||
do m=1,nS
|
||||
Diam = e(a,ispin) - e(i,ispin) + Om(m)
|
||||
EcGM = EcGM - rho(a,i,m,ispin)*rho(a,i,m,ispin)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
@ -125,8 +125,6 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
|
||||
call GW_regularization(nOrb,nC,nO,nV,nR,nS,eGW,Om,rho)
|
||||
|
||||
if(doSRG) then
|
||||
call RGW_SRG_self_energy_diag(nBas,nOrb,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
||||
else
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA, &
|
||||
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
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)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
@ -28,7 +28,7 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
|
||||
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) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
@ -153,13 +153,12 @@ subroutine evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
|
||||
! Compute self-energy and renormalization factor !
|
||||
!------------------------------------------------!
|
||||
|
||||
if(regularize) then
|
||||
do is=1,nspin
|
||||
call GW_regularization(nBas,nC(is),nO(is),nV(is),nR(is),nSt,eGW(:,is),Om,rho(:,:,:,is))
|
||||
end do
|
||||
if(doSRG) then
|
||||
call UGW_SRG_self_energy_diag(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
|
||||
else
|
||||
call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
|
||||
end if
|
||||
|
||||
call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
|
||||
|
||||
!-----------------------------------!
|
||||
! Solve the quasi-particle equation !
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine 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, &
|
||||
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)
|
||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
|
||||
@ -25,7 +25,7 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
logical,intent(in) :: doSRG
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
@ -217,13 +217,12 @@ subroutine qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE
|
||||
! Compute self-energy and renormalization factor !
|
||||
!------------------------------------------------!
|
||||
|
||||
if(regularize) then
|
||||
do is=1,nspin
|
||||
call GW_regularization(nBas,nC(is),nO(is),nV(is),nR(is),nSt,eGW(:,is),Om,rho(:,:,:,is))
|
||||
end do
|
||||
if(doSRG) then
|
||||
call UGW_SRG_self_energy(nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
|
||||
else
|
||||
call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
|
||||
end if
|
||||
|
||||
call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user