mirror of https://github.com/pfloos/quack
clean up LR in GW mess
This commit is contained in:
parent
0b72047ab3
commit
ac0b9336df
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@ -1,4 +1,4 @@
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subroutine CCD(BSE,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF)
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subroutine CCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF)
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! CCD module
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@ -6,7 +6,6 @@ subroutine CCD(BSE,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ER
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! Input variables
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logical,intent(in) :: BSE
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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@ -93,15 +92,7 @@ subroutine CCD(BSE,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ER
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allocate(dbERI(nBas,nBas,nBas,nBas))
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if(BSE) then
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call static_screening(nBas,nC,nO,nV,nR,seHF,sERI,dbERI)
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else
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call antisymmetrize_ERI(2,nBas,sERI,dbERI)
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end if
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call antisymmetrize_ERI(2,nBas,sERI,dbERI)
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deallocate(sERI)
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@ -1,4 +1,4 @@
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subroutine CCSD(BSE,maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF)
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subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF)
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! CCSD module
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@ -6,7 +6,6 @@ subroutine CCSD(BSE,maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ER
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! Input variables
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logical,intent(in) :: BSE
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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@ -105,15 +104,7 @@ subroutine CCSD(BSE,maxSCF,thresh,max_diis,doCCSDT,nBasin,nCin,nOin,nVin,nRin,ER
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allocate(dbERI(nBas,nBas,nBas,nBas))
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if(BSE) then
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call static_screening(nBas,nC,nO,nV,nR,seHF,sERI,dbERI)
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else
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call antisymmetrize_ERI(2,nBas,sERI,dbERI)
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end if
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call antisymmetrize_ERI(2,nBas,sERI,dbERI)
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deallocate(sERI)
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@ -1,4 +1,4 @@
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subroutine rCCD(BSE,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF,eGW)
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subroutine rCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF,eGW)
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! Ring CCD module
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@ -6,7 +6,6 @@ subroutine rCCD(BSE,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,E
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! Input variables
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logical,intent(in) :: BSE
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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@ -77,23 +76,11 @@ subroutine rCCD(BSE,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,E
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call spatial_to_spin_MO_energy(nBasin,eGW,nBas,seGW)
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call spatial_to_spin_ERI(nBasin,ERI,nBas,sERI)
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! call soRPAx(.false.,nBas,nC,nO,nV,nR,nO*nV,ENuc,ERHF,sERI,seHF)
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call soBSE(.false.,.false.,0.0,nBas,nC,nO,nV,nR,nO*nV,sERI,seHF,seGW)
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! Antysymmetrize ERIs
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allocate(dbERI(nBas,nBas,nBas,nBas))
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if(BSE) then
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call static_screening(nBas,nC,nO,nV,nR,seHF,sERI,dbERI)
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else
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call antisymmetrize_ERI(2,nBas,sERI,dbERI)
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end if
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call antisymmetrize_ERI(2,nBas,sERI,dbERI)
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deallocate(sERI)
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@ -28,13 +28,15 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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! Local variables
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logical :: dRPA = .false.
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integer :: ispin
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double precision,allocatable :: OmBSE(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision :: rho
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double precision,allocatable :: A_sta(:,:)
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double precision,allocatable :: B_sta(:,:)
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double precision,allocatable :: KA_sta(:,:)
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double precision,allocatable :: KB_sta(:,:)
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! Output variables
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@ -42,7 +44,8 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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! Memory allocation
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allocate(OmBSE(nS),XpY(nS,nS),XmY(nS,nS),A_sta(nS,nS),B_sta(nS,nS))
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allocate(OmBSE(nS),XpY(nS,nS),XmY(nS,nS),A_sta(nS,nS),KA_sta(nS,nS))
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allocate(B_sta(nS,nS),KB_sta(nS,nS))
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!-------------------
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! Singlet manifold
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@ -53,18 +56,23 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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ispin = 1
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EcBSE(ispin) = 0d0
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
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! Compute static kernel
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call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta)
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if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta)
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call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
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if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
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! Compute BSE2 excitation energies
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A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
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if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta,-B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
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call print_excitation('BSE2 ',ispin,nS,OmBSE)
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! Compute phBSE2@GF2 excitation energies
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call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
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call print_excitation('phBSE2@GF2 ',ispin,nS,OmBSE)
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call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
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! Compute dynamic correction for BSE via perturbation theory
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if(dBSE) then
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@ -72,10 +80,10 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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if(evDyn) then
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call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta,B_sta,OmBSE,XpY,XmY)
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KA_sta,KB_sta,OmBSE,XpY,XmY)
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else
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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end if
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@ -92,15 +100,21 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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ispin = 2
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EcBSE(ispin) = 0d0
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta)
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if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
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! Compute static kernel
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call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta)
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if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta)
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call GF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
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if(.not.TDA) call GF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
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! Compute BSE2 excitation energies
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A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
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if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta,-B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
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call print_excitation('BSE2 ',ispin,nS,OmBSE)
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! Compute phBSE2@GF2 excitation energies
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call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
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call print_excitation('phBSE2@GF2 ',ispin,nS,OmBSE)
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call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
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! Compute dynamic correction for BSE via perturbation theory
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@ -110,10 +124,10 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,n
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if(evDyn) then
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call GF2_phBSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta,B_sta,OmBSE,XpY,XmY)
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KA_sta,KB_sta,OmBSE,XpY,XmY)
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else
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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end if
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@ -1,4 +1,4 @@
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subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
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subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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! Compute dynamical effects via perturbation theory for BSE
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@ -21,8 +21,8 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: A_sta(nS,nS)
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double precision,intent(in) :: B_sta(nS,nS)
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double precision,intent(in) :: KA_sta(nS,nS)
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double precision,intent(in) :: KB_sta(nS,nS)
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double precision,intent(in) :: OmBSE(nS)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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@ -38,18 +38,17 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: Ap_dyn(:,:)
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double precision,allocatable :: Am_dyn(:,:)
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double precision,allocatable :: KAp_dyn(:,:)
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double precision,allocatable :: KAm_dyn(:,:)
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double precision,allocatable :: ZAp_dyn(:,:)
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double precision,allocatable :: ZAm_dyn(:,:)
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double precision,allocatable :: B_dyn(:,:)
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double precision,allocatable :: KB_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
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if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),B_dyn(nS,nS))
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allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),KAp_dyn(nS,nS),ZAp_dyn(nS,nS))
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allocate(KAm_dyn(nS,nS),ZAm_dyn(nS,nS),KB_dyn(nS,nS))
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if(dTDA) then
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write(*,*)
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@ -78,28 +77,28 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER
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! Resonant part of the BSE correction for dynamical TDA
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call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),Ap_dyn,ZAp_dyn)
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call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn)
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if(dTDA) then
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ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
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OmDyn(ia) = dot_product(X,matmul(Ap_dyn - A_sta,X))
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OmDyn(ia) = dot_product(X,matmul(KAp_dyn - KA_sta,X))
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else
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! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent)
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call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),Am_dyn,ZAm_dyn)
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call GF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn)
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call GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
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call GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn)
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ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
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+ dot_product(Y,matmul(ZAm_dyn,Y))
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OmDyn(ia) = dot_product(X,matmul(Ap_dyn - A_sta,X)) &
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- dot_product(Y,matmul(Am_dyn - A_sta,Y)) &
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+ dot_product(X,matmul(B_dyn - B_sta,Y)) &
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- dot_product(Y,matmul(B_dyn - B_sta,X))
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OmDyn(ia) = dot_product(X,matmul(KAp_dyn - KA_sta,X)) &
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- dot_product(Y,matmul(KAm_dyn - KA_sta,Y)) &
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+ dot_product(X,matmul(KB_dyn - KB_sta,Y)) &
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- dot_product(Y,matmul(KB_dyn - KB_sta,X))
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end if
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@ -1,53 +0,0 @@
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subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,A_lr)
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! Compute the extra term for Bethe-Salpeter equation for linear response
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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,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: A_lr(nS,nS)
|
||||
|
||||
jb = 0
|
||||
!$omp parallel do default(private) shared(A_lr,ERI,Omega,rho,nO,nBas,nS,chi,eps,eta,nC,nR,lambda)
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = (b-nO) + (j-1)*(nBas-nO)
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = (a-nO) + (i-1)*(nBas-nO)
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
eps = Omega(kc)**2 + eta**2
|
||||
! chi = chi + lambda*rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
|
||||
enddo
|
||||
|
||||
A_lr(ia,jb) = A_lr(ia,jb) - lambda*ERI(i,b,j,a) + 4d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine Bethe_Salpeter_A_matrix
|
||||
|
|
@ -1,50 +0,0 @@
|
|||
subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,B_lr)
|
||||
|
||||
! Compute the extra term for Bethe-Salpeter equation for linear response
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: OmRPA(nS)
|
||||
double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: B_lr(nS,nS)
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
eps = OmRPA(kc)**2 + eta**2
|
||||
! chi = chi + lambda*rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*OmRPA(kc)/eps
|
||||
chi = chi + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*OmRPA(kc)/eps
|
||||
enddo
|
||||
|
||||
B_lr(ia,jb) = B_lr(ia,jb) - lambda*ERI(i,j,b,a) + 4d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine Bethe_Salpeter_B_matrix
|
||||
|
|
@ -107,7 +107,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
|
|||
! Compute screening !
|
||||
!-------------------!
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO,Aph)
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
|
|
|||
|
|
@ -30,6 +30,7 @@ subroutine GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,e
|
|||
|
||||
! Local variables
|
||||
|
||||
logical :: dRPA_W = .true.
|
||||
integer :: ispin
|
||||
integer :: isp_W
|
||||
integer :: iAC
|
||||
|
|
@ -57,8 +58,9 @@ subroutine GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,e
|
|||
! Memory allocation
|
||||
|
||||
allocate(Ec(nAC,nspin))
|
||||
allocate(KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
|
||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS))
|
||||
allocate(Aph(nS,nS),KA(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
|
||||
rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS))
|
||||
if(.not.TDA) allocate(Aph(nS,nS),KB(nS,nS))
|
||||
|
||||
! Antisymmetrized kernel version
|
||||
|
||||
|
|
@ -78,11 +80,14 @@ subroutine GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,e
|
|||
isp_W = 1
|
||||
EcRPA = 0d0
|
||||
|
||||
call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
|
||||
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA)
|
||||
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB)
|
||||
call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA)
|
||||
call GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB)
|
||||
|
||||
! Singlet manifold
|
||||
|
||||
|
|
@ -105,15 +110,21 @@ subroutine GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,e
|
|||
|
||||
if(doXBS) then
|
||||
|
||||
call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Aph)
|
||||
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
|
||||
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
|
||||
|
||||
call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
|
||||
call GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
|
||||
|
||||
end if
|
||||
|
||||
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,KA,KB,EcAC(ispin),Om,XpY,XmY)
|
||||
Aph(:,:) = Aph(:,:) + KA(:,:)
|
||||
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
|
||||
|
||||
call phLR(TDA,nS,Aph,Bph,EcAC(ispin),Om,XpY,XmY)
|
||||
|
||||
call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin))
|
||||
|
||||
|
|
@ -153,15 +164,21 @@ subroutine GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,e
|
|||
|
||||
if(doXBS) then
|
||||
|
||||
call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,Aph)
|
||||
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
|
||||
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
|
||||
|
||||
call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KA)
|
||||
call GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
|
||||
|
||||
end if
|
||||
|
||||
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,KA,KB,EcAC(ispin),Om,XpY,XmY)
|
||||
Aph(:,:) = Aph(:,:) + KA(:,:)
|
||||
if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:)
|
||||
|
||||
call phLR(TDA,nS,Aph,Bph,EcAC(ispin),Om,XpY,XmY)
|
||||
|
||||
call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin))
|
||||
|
||||
|
|
|
|||
|
|
@ -30,6 +30,9 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
|||
|
||||
! Local variables
|
||||
|
||||
logical :: dRPA = .false.
|
||||
logical :: dRPA_W = .true.
|
||||
|
||||
integer :: ispin
|
||||
integer :: isp_W
|
||||
|
||||
|
|
@ -43,6 +46,9 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
|||
double precision,allocatable :: XpY_BSE(:,:)
|
||||
double precision,allocatable :: XmY_BSE(:,:)
|
||||
|
||||
double precision,allocatable :: A_sta(:,:)
|
||||
double precision,allocatable :: B_sta(:,:)
|
||||
|
||||
double precision,allocatable :: KA_sta(:,:)
|
||||
double precision,allocatable :: KB_sta(:,:)
|
||||
|
||||
|
|
@ -57,7 +63,8 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
|||
! Memory allocation
|
||||
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
|
||||
KA_sta(nS,nS),KB_sta(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
|
||||
A_sta(nS,nS),KA_sta(nS,nS),KA2_sta(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
|
||||
allocate(B_sta(nS,nS),KB_sta(nS,nS),KB2_sta(nS,nS))
|
||||
|
||||
!---------------------------------
|
||||
! Compute (singlet) RPA screening
|
||||
|
|
@ -66,11 +73,14 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
|||
isp_W = 1
|
||||
EcRPA = 0d0
|
||||
|
||||
call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,A_sta)
|
||||
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
|
||||
|
||||
call phLR(TDA_W,nS,A_sta,B_sta,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
|
||||
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
|
||||
call GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
|
||||
call GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
|
||||
|
||||
!-------------------
|
||||
! Singlet manifold
|
||||
|
|
@ -81,27 +91,39 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
|||
ispin = 1
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,A_sta)
|
||||
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
|
||||
|
||||
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
|
||||
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
|
||||
|
||||
! Second-order BSE static kernel
|
||||
|
||||
allocate(W(nBas,nBas,nBas,nBas),KA2_sta(nS,nS),KB2_sta(nS,nS))
|
||||
KA2_sta(:,:) = 0d0
|
||||
KB2_sta(:,:) = 0d0
|
||||
|
||||
if(BSE2) then
|
||||
|
||||
write(*,*) '*** Second-order BSE static kernel activated! ***'
|
||||
call static_kernel_W(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W)
|
||||
call BSE2_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KA2_sta)
|
||||
allocate(W(nBas,nBas,nBas,nBas))
|
||||
|
||||
if(.not.TDA) call BSE2_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KB2_sta)
|
||||
write(*,*)
|
||||
write(*,*) '*** Second-order BSE static kernel activated! ***'
|
||||
write(*,*)
|
||||
|
||||
call static_kernel_W(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W)
|
||||
call GW_phBSE2_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KA2_sta)
|
||||
|
||||
if(.not.TDA) call GW_phBSE2_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,eW,W,KB2_sta)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
A_sta(:,:) = A_sta(:,:) + KA2_sta(:,:)
|
||||
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB2_sta(:,:)
|
||||
|
||||
end if
|
||||
|
||||
! Compute BSE excitation energies
|
||||
call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
|
||||
|
||||
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,KA_sta-KA2_sta,KB_sta-KB2_sta, &
|
||||
EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
|
||||
call print_excitation('BSE@GW ',ispin,nS,OmBSE)
|
||||
call print_excitation('phBSE@GW ',ispin,nS,OmBSE)
|
||||
call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
|
||||
|
||||
!-------------------------------------------------
|
||||
|
|
@ -114,12 +136,12 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
|||
|
||||
if(evDyn) then
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE,XpY_BSE,XmY_BSE)
|
||||
call GW_phBSE_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE,XpY_BSE,XmY_BSE)
|
||||
else
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta)
|
||||
call GW_phBSE_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta)
|
||||
end if
|
||||
|
||||
end if
|
||||
|
|
@ -137,8 +159,15 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
|||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,KA_sta,KB_sta,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
|
||||
call print_excitation('BSE@GW ',ispin,nS,OmBSE)
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,A_sta)
|
||||
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
|
||||
|
||||
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
|
||||
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
|
||||
|
||||
call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE)
|
||||
|
||||
call print_excitation('phBSE@GW ',ispin,nS,OmBSE)
|
||||
call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY_BSE,XmY_BSE)
|
||||
|
||||
!-------------------------------------------------
|
||||
|
|
@ -151,12 +180,12 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,n
|
|||
|
||||
if(evDyn) then
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE,XpY_BSE,XmY_BSE)
|
||||
call GW_phBSE_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE,XpY_BSE,XmY_BSE)
|
||||
else
|
||||
|
||||
call Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta)
|
||||
call GW_phBSE_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int,OmRPA,rho_RPA, &
|
||||
OmBSE,XpY_BSE,XmY_BSE,W,KA2_sta)
|
||||
end if
|
||||
|
||||
end if
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,ZA_dyn)
|
||||
subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,ZA_dyn)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
|
|
@ -92,4 +92,4 @@ subroutine BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,A_dyn,ZA
|
|||
enddo
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine BSE2_GW_A_matrix_dynamic
|
||||
end subroutine
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine BSE2_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KA2_sta)
|
||||
subroutine GW_phBSE2_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KA2_sta)
|
||||
|
||||
! Compute the second-order static BSE kernel for the resonant block (only for singlets!)
|
||||
|
||||
|
|
@ -91,4 +91,4 @@ subroutine BSE2_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KA2_sta)
|
|||
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine BSE2_static_kernel_KA
|
||||
end subroutine
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine BSE2_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KB2_sta)
|
||||
subroutine GW_phBSE2_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KB2_sta)
|
||||
|
||||
! Compute the second-order static BSE kernel for the coupling block (only for singlets!)
|
||||
|
||||
|
|
@ -91,4 +91,4 @@ subroutine BSE2_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KB2_sta)
|
|||
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine BSE2_static_kernel_KB
|
||||
end subroutine
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rhO_RPA,OmBSE,Ap,Am,Bp,Bm)
|
||||
subroutine GW_phBSE_dynamic_kernel(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rhO_RPA,OmBSE,Ap,Am,Bp,Bm)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
|
|
@ -115,4 +115,4 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
|
|||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine Bethe_Salpeter_AB_matrix_dynamic
|
||||
end subroutine
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,A_dyn,ZA_dyn)
|
||||
subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,A_dyn,ZA_dyn)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
|
|
@ -92,4 +92,4 @@ subroutine Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om
|
|||
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine Bethe_Salpeter_A_matrix_dynamic
|
||||
end subroutine
|
||||
|
|
@ -1,5 +1,4 @@
|
|||
subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE, &
|
||||
ZAp,ZAm,ZBp,ZBm)
|
||||
subroutine GW_phBSE_dynamic_kernel_Z(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,ZAp,ZAm,ZBp,ZBm)
|
||||
|
||||
! Compute the dynamic part of the renormalization for the Bethe-Salpeter equation matrices
|
||||
|
||||
|
|
@ -99,4 +98,4 @@ subroutine Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,
|
|||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine Bethe_Salpeter_ZAB_matrix_dynamic
|
||||
end subroutine
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,ZA_dyn)
|
||||
subroutine GW_phBSE_dynamic_kernel_ZA(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,ZA_dyn)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
|
|
@ -63,4 +63,4 @@ subroutine Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
|
|||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine Bethe_Salpeter_ZA_matrix_dynamic
|
||||
end subroutine
|
||||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine Bethe_Salpeter_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW, &
|
||||
dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY,W,A_stat)
|
||||
subroutine GW_phBSE_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,dipole_int, &
|
||||
OmRPA,rho_RPA,OmBSE,XpY,XmY,W,A_stat)
|
||||
|
||||
! Compute dynamical effects via perturbation theory for BSE
|
||||
|
||||
|
|
@ -57,8 +57,7 @@ dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY,W,A_stat)
|
|||
|
||||
maxS = min(nS,maxS)
|
||||
allocate(OmDyn(maxS),ZDyn(maxS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
|
||||
|
||||
if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
|
||||
allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
|
||||
|
||||
if(dTDA) then
|
||||
write(*,*)
|
||||
|
|
@ -87,9 +86,9 @@ dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY,W,A_stat)
|
|||
|
||||
! Resonant part of the BSE correction for dynamical TDA
|
||||
|
||||
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia),Ap_dyn,ZAp_dyn)
|
||||
call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia),Ap_dyn,ZAp_dyn)
|
||||
|
||||
if(BSE2) call BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),Ap_dyn,ZAp_dyn,W)
|
||||
if(BSE2) call GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),Ap_dyn,ZAp_dyn,W)
|
||||
|
||||
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
|
||||
OmDyn(ia) = dot_product(X,matmul( Ap_dyn - A_stat,X))
|
||||
|
|
@ -98,13 +97,11 @@ if(BSE2) call BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),A
|
|||
|
||||
! Resonant and anti-resonant part of the BSE correction
|
||||
|
||||
call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia), &
|
||||
Ap_dyn,Am_dyn,Bp_dyn,Bm_dyn)
|
||||
call GW_phBSE_dynamic_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia),Ap_dyn,Am_dyn,Bp_dyn,Bm_dyn)
|
||||
|
||||
! Renormalization factor of the resonant and anti-resonant parts
|
||||
|
||||
call Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia), &
|
||||
ZAp_dyn,ZAm_dyn,ZBp_dyn,ZBm_dyn)
|
||||
call GW_phBSE_dynamic_kernel_Z(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmBSE(ia),ZAp_dyn,ZAm_dyn,ZBp_dyn,ZBm_dyn)
|
||||
|
||||
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
|
||||
- dot_product(Y,matmul(ZAm_dyn,Y)) &
|
||||
|
|
@ -128,4 +125,4 @@ if(BSE2) call BSE2_GW_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),A
|
|||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine Bethe_Salpeter_dynamic_perturbation
|
||||
end subroutine
|
||||
|
|
@ -1,5 +1,4 @@
|
|||
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int, &
|
||||
OmRPA,rho_RPA,OmBSE,XpY,XmY)
|
||||
subroutine GW_phBSE_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA,OmBSE,XpY,XmY)
|
||||
|
||||
! Compute self-consistently the dynamical effects via perturbation theory for BSE
|
||||
|
||||
|
|
@ -57,9 +56,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
|
|||
|
||||
maxS = min(nS,maxS)
|
||||
allocate(OmDyn(maxS),OmOld(maxS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
|
||||
|
||||
if(.not.dTDA) &
|
||||
allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS))
|
||||
allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS))
|
||||
|
||||
if(dTDA) then
|
||||
write(*,*)
|
||||
|
|
@ -101,7 +98,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
|
|||
|
||||
! Resonant part of the BSE correction
|
||||
|
||||
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmOld(ia),Ap_dyn,ZAp_dyn)
|
||||
call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmOld(ia),Ap_dyn,ZAp_dyn)
|
||||
|
||||
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
|
||||
|
||||
|
|
@ -109,8 +106,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
|
|||
|
||||
! Anti-resonant part of the BSE correction
|
||||
|
||||
call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmOld(ia), &
|
||||
Ap_dyn,Am_dyn,Bp_dyn,Bm_dyn)
|
||||
call GW_phBSE_dynamic_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmOld(ia),Ap_dyn,Am_dyn,Bp_dyn,Bm_dyn)
|
||||
|
||||
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) &
|
||||
- dot_product(Y(:),matmul(Am_dyn(:,:),Y(:))) &
|
||||
|
|
@ -146,4 +142,4 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
|
|||
|
||||
endif
|
||||
|
||||
end subroutine Bethe_Salpeter_dynamic_perturbation_iterative
|
||||
end subroutine
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
|
||||
subroutine GW_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,KA)
|
||||
|
||||
! Compute the BSE static kernel for the resonant block
|
||||
|
||||
|
|
@ -11,7 +11,7 @@ subroutine BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
|
|||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
|
@ -22,11 +22,9 @@ subroutine BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
|
|||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: WA(nS,nS)
|
||||
double precision,intent(out) :: KA(nS,nS)
|
||||
|
||||
! Initialize
|
||||
|
||||
WA(:,:) = 0d0
|
||||
! Compute static kernel
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
|
|
@ -39,15 +37,15 @@ subroutine BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
|
|||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
eps = Omega(kc)**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
|
||||
eps = Om(kc)**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Om(kc)/eps
|
||||
enddo
|
||||
|
||||
WA(ia,jb) = WA(ia,jb) + lambda*ERI(i,b,j,a) - 4d0*lambda*chi
|
||||
KA(ia,jb) = 4d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine BSE_static_kernel_KA
|
||||
end subroutine
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,KB)
|
||||
subroutine GW_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,KB)
|
||||
|
||||
! Compute the BSE static kernel for the coupling block
|
||||
|
||||
|
|
@ -16,7 +16,7 @@ subroutine BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,KB)
|
|||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
|
@ -29,9 +29,7 @@ subroutine BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,KB)
|
|||
|
||||
double precision,intent(out) :: KB(nS,nS)
|
||||
|
||||
! Initialize
|
||||
|
||||
KB(:,:) = 0d0
|
||||
! Compute static kernel
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
|
|
@ -44,15 +42,15 @@ subroutine BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,KB)
|
|||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
eps = Omega(kc)**2 + eta**2
|
||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
|
||||
eps = Om(kc)**2 + eta**2
|
||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Om(kc)/eps
|
||||
enddo
|
||||
|
||||
KB(ia,jb) = KB(ia,jb) + lambda*ERI(i,j,b,a) - 4d0*lambda*chi
|
||||
KB(ia,jb) = 4d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine BSE_static_kernel_KB
|
||||
end subroutine
|
||||
121
src/GW/soBSE.f90
121
src/GW/soBSE.f90
|
|
@ -1,121 +0,0 @@
|
|||
subroutine soBSE(TDA_W,TDA,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,eGW)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: eW(nBas)
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
integer :: isp_W
|
||||
|
||||
double precision :: EcRPA
|
||||
double precision,allocatable :: OmRPA(:)
|
||||
double precision,allocatable :: XpY_RPA(:,:)
|
||||
double precision,allocatable :: XmY_RPA(:,:)
|
||||
double precision,allocatable :: rho_RPA(:,:,:)
|
||||
|
||||
double precision,allocatable :: OmBSE(:)
|
||||
double precision,allocatable :: XpY_BSE(:,:)
|
||||
double precision,allocatable :: XmY_BSE(:,:)
|
||||
|
||||
double precision,allocatable :: WA_sta(:,:)
|
||||
double precision,allocatable :: WB_sta(:,:)
|
||||
|
||||
double precision,allocatable :: X(:,:)
|
||||
double precision,allocatable :: Y(:,:)
|
||||
double precision,allocatable :: Xinv(:,:)
|
||||
double precision,allocatable :: t(:,:,:,:)
|
||||
|
||||
integer ::i,a,j,b,k,c,ia,jb,kc
|
||||
|
||||
double precision :: EcBSE
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
|
||||
WA_sta(nS,nS),WB_sta(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
|
||||
|
||||
!---------------------------------
|
||||
! Compute (singlet) RPA screening
|
||||
!---------------------------------
|
||||
|
||||
isp_W = 3
|
||||
EcRPA = 0d0
|
||||
|
||||
call phLR(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call static_screening_WA_so(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA_sta)
|
||||
call static_screening_WB_so(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB_sta)
|
||||
|
||||
|
||||
ispin = 3
|
||||
EcBSE = 0d0
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,WA_sta,WB_sta, &
|
||||
EcBSE,OmBSE,XpY_BSE,XmY_BSE)
|
||||
call print_excitation('soBSE@GW ',ispin,nS,OmBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy =',0.5d0*EcBSE,' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! allocate(X(nS,nS),Y(nS,nS),Xinv(nS,nS),t(nO,nO,nV,nV))
|
||||
|
||||
! X(:,:) = transpose(0.5d0*(XpY_BSE(:,:) + XmY_BSE(:,:)))
|
||||
! Y(:,:) = transpose(0.5d0*(XpY_BSE(:,:) - XmY_BSE(:,:)))
|
||||
|
||||
! call matout(nS,nS,matmul(X,transpose(X))-matmul(Y,transpose(Y)))
|
||||
|
||||
! call inverse_matrix(nS,X,Xinv)
|
||||
|
||||
! t = 0d0
|
||||
! ia = 0
|
||||
! do i=1,nO
|
||||
! do a=1,nV
|
||||
! ia = ia + 1
|
||||
|
||||
! jb = 0
|
||||
! do j=1,nO
|
||||
! do b=1,nV
|
||||
! jb = jb + 1
|
||||
|
||||
! kc = 0
|
||||
! do k=1,nO
|
||||
! do c=1,nV
|
||||
! kc = kc + 1
|
||||
|
||||
! t(i,j,a,b) = t(i,j,a,b) + Y(ia,kc)*Xinv(kc,jb)
|
||||
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! call matout(nO*nO,nV*nV,t)
|
||||
|
||||
end subroutine
|
||||
|
|
@ -1,53 +0,0 @@
|
|||
subroutine static_screening_WA_so(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WA)
|
||||
|
||||
! Compute the OOVV block of the static screening W for the resonant block
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: WA(nS,nS)
|
||||
|
||||
! Initialize
|
||||
|
||||
WA(:,:) = 0d0
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
eps = Omega(kc)**2 + eta**2
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
|
||||
enddo
|
||||
|
||||
WA(ia,jb) = WA(ia,jb) + lambda*ERI(i,b,j,a) - 2d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine static_screening_WA_so
|
||||
|
|
@ -1,58 +0,0 @@
|
|||
subroutine static_screening_WB_so(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,WB)
|
||||
|
||||
! Compute the static screening W for the coupling block
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! 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
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: WB(nS,nS)
|
||||
|
||||
! Initialize
|
||||
|
||||
WB(:,:) = 0d0
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,nS
|
||||
eps = Omega(kc)**2 + eta**2
|
||||
chi = chi + rho(i,b,kc)*rho(a,j,kc)*Omega(kc)/eps
|
||||
enddo
|
||||
|
||||
WB(ia,jb) = WB(ia,jb) + lambda*ERI(i,j,b,a) - 2d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine static_screening_WB_so
|
||||
|
|
@ -384,7 +384,7 @@ program QuAcK
|
|||
if(doCCD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call CCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call CCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
|
|
@ -419,7 +419,7 @@ program QuAcK
|
|||
if(doCCSD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call CCSD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call CCSD(maxSCF_CC,thresh_CC,n_diis_CC,doCCSDT,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
|
|
@ -451,7 +451,7 @@ program QuAcK
|
|||
if(do_rCCD) then
|
||||
|
||||
call cpu_time(start_CC)
|
||||
call rCCD(.false.,maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF,epsHF)
|
||||
call rCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF,epsHF)
|
||||
call cpu_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
|
|
|
|||
Loading…
Reference in New Issue