mirror of https://github.com/pfloos/quack
starting cleaning up the unrestricted branch
This commit is contained in:
Pierre-Francois Loos
parent
ddb2ccfb54
commit
717138f363
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@ -53,7 +53,10 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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double precision :: EcAC(nspin)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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integer :: nS_aa,nS_bb,nS_sc
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integer :: nSa,nSb,nSt
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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@ -91,12 +94,12 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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nSa = nS(1)
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nSb = nS(2)
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nSt = nSa + nSb
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allocate(SigC(nBas,nspin),Z(nBas,nspin),eGWlin(nBas,nspin),eGW(nBas,nspin), &
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Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc),rho(nBas,nBas,nS_sc,nspin))
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Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt),rho(nBas,nBas,nSt,nspin))
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!-------------------!
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! Compute screening !
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@ -106,16 +109,18 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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ispin = 1
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call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
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call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
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if(print_W) call print_excitation_energies('phRPA@UHF',5,nS_sc,Om)
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if(print_W) call print_excitation_energies('phRPA@UHF',5,nSt,Om)
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!----------------------!
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! Excitation densities !
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!----------------------!
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call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
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call UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
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!------------------------------------------------!
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! Compute self-energy and renormalization factor !
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@ -123,11 +128,11 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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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),nS_sc,eHF(:,is),Om,rho(:,:,:,is))
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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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call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,Om,rho,SigC,Z,EcGM)
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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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!-----------------------------------!
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! Solve the quasi-particle equation !
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@ -155,7 +160,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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if(is==1) write(*,*)' Spin-up orbitals '
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if(is==2) write(*,*)' Spin-down orbitals '
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call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eHF(:,is), &
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call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nSt,eHF(:,is), &
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Om,rho(:,:,:,is),eGWlin(:,is),eHF(:,is),eGW(:,is),Z(:,is))
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end do
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@ -163,8 +168,10 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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! Compute RPA correlation energy
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call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
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call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
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! Dump results
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@ -46,6 +46,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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! Local variables
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logical :: dRPA
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logical :: linear_mixing
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integer :: is
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integer :: ispin
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@ -63,8 +64,11 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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double precision,allocatable :: eGW(:,:)
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double precision,allocatable :: eOld(:,:)
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double precision,allocatable :: Z(:,:)
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integer :: nS_aa,nS_bb,nS_sc
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integer :: nSa,nSb,nSt
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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@ -92,6 +96,11 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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write(*,*)
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end if
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! Initialization
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EcRPA = 0d0
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dRPA = .true.
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! Linear mixing
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linear_mixing = .false.
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@ -99,13 +108,13 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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nSa = nS(1)
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nSb = nS(2)
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nSt = nSa + nSb
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allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin), &
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Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc),rho(nBas,nBas,nS_sc,nspin), &
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error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
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Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt), &
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rho(nBas,nBas,nSt,nspin),error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
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! Initialization
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@ -126,16 +135,18 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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do while(Conv > thresh .and. nSCF <= maxSCF)
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! Compute screening
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! Compute screening
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call phULR(ispin,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
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call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
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!----------------------!
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! Excitation densities !
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!----------------------!
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call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
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call UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
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!------------------------------------------------!
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! Compute self-energy and renormalization factor !
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@ -143,11 +154,11 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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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),nS_sc,eGW(:,is),Om,rho(:,:,:,is))
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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 UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,Om,rho,SigC,Z,EcGM)
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call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
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!-----------------------------------!
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! Solve the quasi-particle equation !
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@ -171,7 +182,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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if(is==1) write(*,*)' Spin-up orbitals '
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if(is==2) write(*,*)' Spin-down orbitals '
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call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eHF(:,is), &
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call UGW_QP_graph(eta,nBas,nC(is),nO(is),nV(is),nR(is),nSt,eHF(:,is), &
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Om,rho(:,:,:,is),eOld(:,is),eOld(:,is),eGW(:,is),Z(:,is))
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end do
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@ -63,7 +63,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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integer :: ixyz
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integer :: is
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integer :: n_diis
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integer :: nS_aa,nS_bb,nS_sc
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integer :: nSa,nSb,nSt
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double precision :: dipole(ncart)
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double precision :: ET(nspin)
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@ -80,6 +80,9 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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double precision,external :: trace_matrix
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double precision,allocatable :: err_diis(:,:,:)
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double precision,allocatable :: F_diis(:,:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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@ -131,14 +134,14 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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! Memory allocation
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nS_aa = nS(1)
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nS_bb = nS(2)
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nS_sc = nS_aa + nS_bb
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nSa = nS(1)
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nSb = nS(2)
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nSt = nSa + nSb
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allocate(eGW(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
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Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), &
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Z(nBas,nspin),Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc),rho(nBas,nBas,nS_sc,nspin), &
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err(nBas,nBas,nspin),err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
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allocate(Aph(nSt,nSt),Bph(nSt,nSt),eGW(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin), &
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F(nBas,nBas,nspin),Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin), &
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SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin),Z(nBas,nspin),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt), &
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rho(nBas,nBas,nSt,nspin),err(nBas,nBas,nspin),err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
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! Initialization
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@ -198,14 +201,16 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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! Compute linear response
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call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
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call phULR(TDA_W,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
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!----------------------!
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! Excitation densities !
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!----------------------!
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call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
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call UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
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!------------------------------------------------!
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! Compute self-energy and renormalization factor !
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@ -213,11 +218,11 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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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),nS_sc,eGW(:,is),Om,rho(:,:,:,is))
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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 UGW_self_energy(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,Om,rho,SigC,Z,EcGM)
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call UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,eGW,Om,rho,SigC,Z,EcGM)
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! Make correlation self-energy Hermitian and transform it back to AO basis
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@ -1,5 +1,4 @@
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subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,Om,XpY,XmY)
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subroutine phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
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! Compute linear response for unrestricted formalism
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@ -8,33 +7,16 @@ subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e,
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! Input variables
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integer,intent(in) :: ispin
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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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) :: nSa
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integer,intent(in) :: nSb
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integer,intent(in) :: nSt
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integer,intent(in) :: nS_sc
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double precision,intent(in) :: lambda
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: OmRPA(nS_sc)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin)
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double precision,intent(in) :: Aph(nSt,nSt)
|
||||
double precision,intent(in) :: Bph(nSt,nSt)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: trace_matrix
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
double precision,allocatable :: ApB(:,:)
|
||||
double precision,allocatable :: AmB(:,:)
|
||||
double precision,allocatable :: AmBSq(:,:)
|
||||
|
|
@ -50,21 +32,18 @@ subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e,
|
|||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Aph(nSt,nSt),Bph(nSt,nSt),ApB(nSt,nSt),AmB(nSt,nSt),AmBSq(nSt,nSt),AmBIv(nSt,nSt),Z(nSt,nSt))
|
||||
allocate(ApB(nSt,nSt),AmB(nSt,nSt),AmBSq(nSt,nSt),AmBIv(nSt,nSt),Z(nSt,nSt))
|
||||
|
||||
! Build A and B matrices
|
||||
|
||||
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
|
||||
|
||||
if(BSE) &
|
||||
call UGW_phBSE_static_kernel_A(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Aph)
|
||||
! if(BSE) &
|
||||
! call UGW_phBSE_static_kernel_A(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e, &
|
||||
! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,Aph)
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
if(TDA) then
|
||||
|
||||
Bph(:,:) = 0d0
|
||||
XpY(:,:) = Aph(:,:)
|
||||
call diagonalize_matrix(nSt,XpY,Om)
|
||||
XpY(:,:) = transpose(XpY(:,:))
|
||||
|
|
@ -72,11 +51,9 @@ subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e,
|
|||
|
||||
else
|
||||
|
||||
call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
|
||||
|
||||
if(BSE) &
|
||||
call UGW_phBSE_static_kernel_B(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,Bph)
|
||||
! if(BSE) &
|
||||
! call UGW_phBSE_static_kernel_B(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
|
||||
! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,Bph)
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
|
|
@ -90,10 +67,6 @@ subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e,
|
|||
if(minval(Om) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
|
||||
|
||||
! do ia=1,nSt
|
||||
! if(Om(ia) < 0d0) Om(ia) = 0d0
|
||||
! end do
|
||||
|
||||
call ADAt(nSt,AmB,1d0*sqrt(Om),AmBSq)
|
||||
call ADAt(nSt,AmB,1d0/sqrt(Om),AmBIv)
|
||||
|
||||
|
|
@ -104,10 +77,6 @@ subroutine phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda,e,
|
|||
if(minval(Om) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: negative excitations!!')
|
||||
|
||||
! do ia=1,nSt
|
||||
! if(Om(ia) < 0d0) Om(ia) = 0d0
|
||||
! end do
|
||||
|
||||
Om = sqrt(Om)
|
||||
|
||||
XpY = matmul(transpose(Z),AmBSq)
|
||||
|
|
|
|||
|
|
@ -40,9 +40,9 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS
|
|||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'***********************************************'
|
||||
write(*,*)'| Random-phase approximation calculation |'
|
||||
write(*,*)'***********************************************'
|
||||
write(*,*)'*********************************'
|
||||
write(*,*)'* Restricted ph-RPA Calculation *'
|
||||
write(*,*)'*********************************'
|
||||
write(*,*)
|
||||
|
||||
! TDA
|
||||
|
|
|
|||
|
|
@ -39,10 +39,12 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
|
|||
double precision,allocatable :: Ec(:,:)
|
||||
|
||||
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 :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
double precision,allocatable :: Om(:)
|
||||
double precision,allocatable :: XpY(:,:)
|
||||
double precision,allocatable :: XmY(:,:)
|
||||
double precision,allocatable :: rho(:,:,:,:)
|
||||
|
||||
integer :: nS_aa,nS_bb,nS_sc
|
||||
double precision,allocatable :: Om_sc(:)
|
||||
|
|
@ -90,11 +92,16 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
|
|||
nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
|
||||
nS_sf = nS_ab + nS_ba
|
||||
|
||||
allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
|
||||
allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc),Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc),rho(nBas,nBas,nS_sc,nspin))
|
||||
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
|
||||
call phULR_A(ispin,.true.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
|
||||
if(.not.TDA) call phULR_B(ispin,.true.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
|
||||
|
||||
call phULR(TDA,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
|
||||
|
||||
deallocate(Aph,Bph)
|
||||
|
||||
! Spin-conserved manifold
|
||||
|
||||
|
|
@ -102,7 +109,7 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
|
|||
|
||||
ispin = 1
|
||||
|
||||
allocate(Om_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
|
||||
allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc),Om_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
|
||||
|
||||
write(*,*) '------------------------'
|
||||
write(*,*) 'Spin-conserved manifold '
|
||||
|
|
@ -119,14 +126,14 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
|
|||
|
||||
if(doXBS) then
|
||||
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
|
||||
! call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
|
||||
! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
|
||||
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
|
||||
|
||||
end if
|
||||
|
||||
call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
|
||||
! call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
|
||||
! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
|
||||
|
||||
call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
|
||||
|
|
@ -144,7 +151,7 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
|
|||
write(*,*) '-----------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
deallocate(Om_sc,XpY_sc,XmY_sc)
|
||||
deallocate(Aph,Bph,Om_sc,XpY_sc,XmY_sc)
|
||||
|
||||
end if
|
||||
|
||||
|
|
@ -156,7 +163,7 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
|
|||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Om_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
|
||||
allocate(Aph(nS_sf,nS_sf),Bph(nS_sf,nS_sf),Om_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
|
||||
|
||||
write(*,*) '--------------------'
|
||||
write(*,*) ' Spin-flip manifold '
|
||||
|
|
@ -173,14 +180,14 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
|
|||
|
||||
if(doXBS) then
|
||||
|
||||
call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
|
||||
! call phULR(isp_W,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
|
||||
! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
|
||||
call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,rho)
|
||||
|
||||
end if
|
||||
|
||||
call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
|
||||
! call phULR(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
|
||||
! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
|
||||
|
||||
call phUACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
|
||||
|
|
@ -198,7 +205,7 @@ subroutine phUACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin
|
|||
write(*,*) '-----------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
deallocate(Om_sf,XpY_sf,XmY_sf)
|
||||
deallocate(Aph,Bph,Om_sf,XpY_sf,XmY_sf)
|
||||
|
||||
end if
|
||||
|
||||
|
|
|
|||
|
|
@ -33,27 +33,26 @@ subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,n
|
|||
|
||||
! Local variables
|
||||
|
||||
logical :: dRPA
|
||||
integer :: ispin
|
||||
|
||||
integer :: nS_aa,nS_bb,nS_sc
|
||||
double precision,allocatable :: Om_sc(:)
|
||||
double precision,allocatable :: XpY_sc(:,:)
|
||||
double precision,allocatable :: XmY_sc(:,:)
|
||||
integer :: nSa,nSb,nSt
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
double precision,allocatable :: Om(:)
|
||||
double precision,allocatable :: XpY(:,:)
|
||||
double precision,allocatable :: XmY(:,:)
|
||||
|
||||
integer :: nS_ab,nS_ba,nS_sf
|
||||
double precision,allocatable :: Om_sf(:)
|
||||
double precision,allocatable :: XpY_sf(:,:)
|
||||
double precision,allocatable :: XmY_sf(:,:)
|
||||
|
||||
double precision :: rho_sc,rho_sf
|
||||
double precision :: rho
|
||||
double precision :: EcRPA(nspin)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'**************************************************************'
|
||||
write(*,*)'| Unrestricted direct random phase approximation calculation |'
|
||||
write(*,*)'**************************************************************'
|
||||
write(*,*)'***********************************'
|
||||
write(*,*)'* Unrestricted ph-RPA Calculation *'
|
||||
write(*,*)'***********************************'
|
||||
write(*,*)
|
||||
|
||||
! TDA
|
||||
|
|
@ -65,8 +64,8 @@ subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,n
|
|||
|
||||
! Initialization
|
||||
|
||||
dRPA = .true.
|
||||
EcRPA(:) = 0d0
|
||||
EcRPA(:) = 0d0
|
||||
|
||||
! Spin-conserved transitions
|
||||
|
||||
|
|
@ -76,19 +75,20 @@ subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,n
|
|||
|
||||
! Memory allocation
|
||||
|
||||
nS_aa = nS(1)
|
||||
nS_bb = nS(2)
|
||||
nS_sc = nS_aa + nS_bb
|
||||
nSa = nS(1)
|
||||
nSb = nS(2)
|
||||
nSt = nSa + nSb
|
||||
|
||||
allocate(Om_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
|
||||
allocate(Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt))
|
||||
|
||||
call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,Om_sc,rho_sc,EcRPA(ispin),Om_sc,XpY_sc,XmY_sc)
|
||||
call print_excitation_energies('phRPA@UHF',5,nS_sc,Om_sc)
|
||||
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
c,S,Om_sc,XpY_sc,XmY_sc)
|
||||
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,e,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)
|
||||
|
||||
deallocate(Om_sc,XpY_sc,XmY_sc)
|
||||
call phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
|
||||
call print_excitation_energies('phRPA@UHF',5,nSt,Om)
|
||||
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
|
||||
|
||||
deallocate(Aph,Bph,Om,XpY,XmY)
|
||||
|
||||
endif
|
||||
|
||||
|
|
@ -100,19 +100,20 @@ subroutine phURPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,n
|
|||
|
||||
! Memory allocation
|
||||
|
||||
nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
|
||||
nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
|
||||
nS_sf = nS_ab + nS_ba
|
||||
nSa = (nO(1) - nC(1))*(nV(2) - nR(2))
|
||||
nSb = (nO(2) - nC(2))*(nV(1) - nR(1))
|
||||
nSt = nSa + nSb
|
||||
|
||||
allocate(Om_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
|
||||
allocate(Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt))
|
||||
|
||||
call phULR(ispin,.true.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,Om_sf,rho_sf,EcRPA(ispin),Om_sf,XpY_sf,XmY_sf)
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call print_excitation_energies('phRPA@UHF',6,nS_sf,Om_sf)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
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c,S,Om_sf,XpY_sf,XmY_sf)
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call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph)
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deallocate(Om_sf,XpY_sf,XmY_sf)
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call phULR(TDA,nSa,nSa,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
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call print_excitation_energies('phRPA@UHF',6,nSt,Om)
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call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
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deallocate(Aph,Bph,Om,XpY,XmY)
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endif
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|
|
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@ -33,27 +33,25 @@ subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,
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! Local variables
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logical :: dRPA
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integer :: ispin
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: Omega_sc(:)
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double precision,allocatable :: XpY_sc(:,:)
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double precision,allocatable :: XmY_sc(:,:)
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integer :: nSa,nSb,nSt
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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||||
double precision,allocatable :: XmY(:,:)
|
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|
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integer :: nS_ab,nS_ba,nS_sf
|
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double precision,allocatable :: Omega_sf(:)
|
||||
double precision,allocatable :: XpY_sf(:,:)
|
||||
double precision,allocatable :: XmY_sf(:,:)
|
||||
|
||||
double precision :: rho_sc,rho_sf
|
||||
double precision :: rho
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||||
double precision :: EcRPA(nspin)
|
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|
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! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'*********************************************************************'
|
||||
write(*,*)'| Unrestricted random phase approximation calculation with exchange |'
|
||||
write(*,*)'*********************************************************************'
|
||||
write(*,*)'************************************'
|
||||
write(*,*)'* Unrestricted ph-RPAx Calculation *'
|
||||
write(*,*)'************************************'
|
||||
write(*,*)
|
||||
|
||||
! TDA
|
||||
|
|
@ -66,30 +64,31 @@ subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,
|
|||
|
||||
! Initialization
|
||||
|
||||
dRPA = .false.
|
||||
EcRPA(:) = 0d0
|
||||
EcRPA(:) = 0d0
|
||||
|
||||
! Spin-conserved transitions
|
||||
|
||||
if(spin_conserved) then
|
||||
if(spin_conserved) then
|
||||
|
||||
ispin = 1
|
||||
|
||||
! Memory allocation
|
||||
|
||||
nS_aa = nS(1)
|
||||
nS_bb = nS(2)
|
||||
nS_sc = nS_aa + nS_bb
|
||||
nSa = nS(1)
|
||||
nSb = nS(2)
|
||||
nSt = nSa + nSb
|
||||
|
||||
allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
|
||||
allocate(Aph(nSt,nSt),Bph(nSt,nSt),Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt))
|
||||
|
||||
call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_excitation_energies('phRPAx@UHF',5,nS_sc,Omega_sc)
|
||||
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
||||
c,S,Omega_sc,XpY_sc,XmY_sc)
|
||||
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,e,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)
|
||||
|
||||
deallocate(Omega_sc,XpY_sc,XmY_sc)
|
||||
call phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
|
||||
call print_excitation_energies('phRPA@UHF',5,nSt,Om)
|
||||
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
|
||||
|
||||
deallocate(Aph,Bph,Om,XpY,XmY)
|
||||
|
||||
endif
|
||||
|
||||
|
|
@ -101,22 +100,30 @@ subroutine phURPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,
|
|||
|
||||
! Memory allocation
|
||||
|
||||
nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
|
||||
nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
|
||||
nS_sf = nS_ab + nS_ba
|
||||
nSa = (nO(1) - nC(1))*(nV(2) - nR(2))
|
||||
nSb = (nO(2) - nC(2))*(nV(1) - nR(1))
|
||||
nSt = nSa + nSb
|
||||
|
||||
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
|
||||
allocate(Om(nSt),XpY(nSt,nSt),XmY(nSt,nSt))
|
||||
|
||||
call phULR(ispin,.false.,TDA,.false.,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sf,1d0,e, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
|
||||
call print_excitation_energies('phRPAx@UHF',6,nS_sf,Omega_sf)
|
||||
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
||||
c,S,Omega_sf,XpY_sf,XmY_sf)
|
||||
call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0,e,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)
|
||||
|
||||
deallocate(Omega_sf,XpY_sf,XmY_sf)
|
||||
call phULR(TDA,nSa,nSa,nSt,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
|
||||
call print_excitation_energies('phRPA@UHF',6,nSt,Om)
|
||||
call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb,c,S,Om,XpY,XmY)
|
||||
|
||||
deallocate(Aph,Bph,Om,XpY,XmY)
|
||||
|
||||
endif
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
EcRPA(1) = 0.5d0*EcRPA(1)
|
||||
EcRPA(2) = 1.5d0*EcRPA(2)
|
||||
|
||||
end if
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
EcRPA(1) = 0.5d0*EcRPA(1)
|
||||
|
|
|
|||
Loading…
Reference in New Issue