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https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
there is a bug in UG0W0
This commit is contained in:
parent
09a33729fe
commit
f30c5a9cb1
@ -1,4 +1,4 @@
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subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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@ -15,7 +15,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
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logical,intent(in) :: doACFDT
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: dophBSE
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dBSE
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@ -52,7 +52,6 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
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double precision :: EcRPA
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double precision :: EcRPA
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double precision :: EcGM(nspin)
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double precision :: EcGM(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: Z(:,:)
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integer :: nSa,nSb,nSt
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integer :: nSa,nSb,nSt
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@ -185,7 +184,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
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! Perform BSE calculation
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! Perform BSE calculation
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if(BSE) then
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if(dophBSE) then
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call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, &
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call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eGW,EcBSE)
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eGW,EcBSE)
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@ -203,10 +202,10 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@UG0W0 correlation energy (spin-conserved) =',EcBSE(1)
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@UG0W0 correlation energy (spin-conserved) =',EcBSE(1),' au'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@UG0W0 correlation energy (spin-flip) =',EcBSE(2)
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@UG0W0 correlation energy (spin-flip) =',EcBSE(2),' au'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@UG0W0 correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@UG0W0 correlation energy =',sum(EcBSE),' au'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@UG0W0 total energy =',ENuc + EUHF + EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@UG0W0 total energy =',ENuc + EUHF + sum(EcBSE),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -226,15 +225,15 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
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end if
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end if
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call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,dophBSE,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC)
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcBSE)
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (spin-conserved) =',EcAC(1)
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@UG0W0 correlation energy (spin-conserved) =',EcBSE(1),' au'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (spin-flip) =',EcAC(2)
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@UG0W0 correlation energy (spin-flip) =',EcBSE(2),' au'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@UG0W0 correlation energy =',sum(EcBSE),' au'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 total energy =',ENuc + EUHF + EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@UG0W0 total energy =',ENuc + EUHF + sum(EcBSE),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -1,7 +1,7 @@
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subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
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subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
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exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc, &
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ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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! GW module
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! GW module
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@ -50,8 +50,8 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: EHF
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: epsHF(nBas,nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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@ -79,8 +79,8 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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call wall_time(start_GW)
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call wall_time(start_GW)
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call UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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call UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,epsHF)
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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call wall_time(end_GW)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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t_GW = end_GW - start_GW
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@ -97,8 +97,8 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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call wall_time(start_GW)
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call wall_time(start_GW)
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call evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
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call evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
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spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S, &
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spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,epsHF)
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
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call wall_time(end_GW)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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t_GW = end_GW - start_GW
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@ -115,8 +115,8 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
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call wall_time(start_GW)
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call wall_time(start_GW)
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call qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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call qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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call wall_time(end_GW)
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call wall_time(end_GW)
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t_GW = end_GW - start_GW
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t_GW = end_GW - start_GW
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@ -44,8 +44,6 @@ subroutine phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
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else
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else
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! Build A + B and A - B matrices
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ApB(:,:) = Aph(:,:) + Bph(:,:)
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ApB(:,:) = Aph(:,:) + Bph(:,:)
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AmB(:,:) = Aph(:,:) - Bph(:,:)
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AmB(:,:) = Aph(:,:) - Bph(:,:)
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@ -55,8 +55,6 @@ subroutine phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
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! call UGW_phBSE_static_kernel_B(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
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! call UGW_phBSE_static_kernel_B(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, &
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! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,Bph)
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! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,Bph)
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! Build A + B and A - B matrices
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ApB(:,:) = Aph(:,:) + Bph(:,:)
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ApB(:,:) = Aph(:,:) + Bph(:,:)
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AmB(:,:) = Aph(:,:) - Bph(:,:)
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AmB(:,:) = Aph(:,:) - Bph(:,:)
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@ -1,4 +1,4 @@
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subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
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! Compute linear response
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! Compute linear response
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@ -18,7 +18,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
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integer,intent(in) :: nSb
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integer,intent(in) :: nSb
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integer,intent(in) :: nSt
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integer,intent(in) :: nSt
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double precision,intent(in) :: lambda
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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) :: eHF(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_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_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) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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@ -56,7 +56,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
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do b=nO(1)+1,nBas-nR(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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jb = jb + 1
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Aph(ia,jb) = (e(a,1) - e(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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Aph(ia,jb) = (eHF(a,1) - eHF(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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+ lambda*ERI_aaaa(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,b,j,a)
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+ lambda*ERI_aaaa(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,b,j,a)
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end do
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end do
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@ -111,7 +111,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
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do b=nO(2)+1,nBas-nR(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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jb = jb + 1
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Aph(nSa+ia,nSa+jb) = (e(a,2) - e(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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Aph(nSa+ia,nSa+jb) = (eHF(a,2) - eHF(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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+ lambda*ERI_bbbb(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,b,j,a)
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+ lambda*ERI_bbbb(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,b,j,a)
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end do
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end do
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@ -139,7 +139,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
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do j=nC(1)+1,nO(1)
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do j=nC(1)+1,nO(1)
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do b=nO(2)+1,nBas-nR(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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jb = jb + 1
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Aph(ia,jb) = (e(a,2) - e(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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Aph(ia,jb) = (eHF(a,2) - eHF(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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- (1d0 - delta_dRPA)*lambda*ERI_aabb(i,b,j,a)
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- (1d0 - delta_dRPA)*lambda*ERI_aabb(i,b,j,a)
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end do
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end do
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end do
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end do
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@ -157,7 +157,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
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do b=nO(1)+1,nBas-nR(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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jb = jb + 1
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Aph(nSa+ia,nSa+jb) = (e(a,1) - e(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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Aph(nSa+ia,nSa+jb) = (eHF(a,1) - eHF(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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- (1d0 - delta_dRPA)*lambda*ERI_aabb(b,i,a,j)
|
- (1d0 - delta_dRPA)*lambda*ERI_aabb(b,i,a,j)
|
||||||
|
|
||||||
end do
|
end do
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, &
|
subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF,cHF,S)
|
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF,cHF,S)
|
||||||
|
|
||||||
! Random-phase approximation module
|
! Random-phase approximation module
|
||||||
|
|
||||||
@ -27,8 +27,8 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
integer,intent(in) :: nR(nspin)
|
integer,intent(in) :: nR(nspin)
|
||||||
integer,intent(in) :: nS(nspin)
|
integer,intent(in) :: nS(nspin)
|
||||||
double precision,intent(in) :: ENuc
|
double precision,intent(in) :: ENuc
|
||||||
double precision,intent(in) :: EHF
|
double precision,intent(in) :: ERHF
|
||||||
double precision,intent(in) :: epsHF(nBas)
|
double precision,intent(in) :: eHF(nBas)
|
||||||
double precision,intent(in) :: cHF(nBas,nBas)
|
double precision,intent(in) :: cHF(nBas,nBas)
|
||||||
double precision,intent(in) :: S(nBas,nBas)
|
double precision,intent(in) :: S(nBas,nBas)
|
||||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||||
@ -45,7 +45,7 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
if(dophRPA) then
|
if(dophRPA) then
|
||||||
|
|
||||||
call wall_time(start_RPA)
|
call wall_time(start_RPA)
|
||||||
call phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
call phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||||
call wall_time(end_RPA)
|
call wall_time(end_RPA)
|
||||||
|
|
||||||
t_RPA = end_RPA - start_RPA
|
t_RPA = end_RPA - start_RPA
|
||||||
@ -61,7 +61,7 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
if(dophRPAx) then
|
if(dophRPAx) then
|
||||||
|
|
||||||
call wall_time(start_RPA)
|
call wall_time(start_RPA)
|
||||||
call phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
call phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||||
call wall_time(end_RPA)
|
call wall_time(end_RPA)
|
||||||
|
|
||||||
t_RPA = end_RPA - start_RPA
|
t_RPA = end_RPA - start_RPA
|
||||||
@ -77,7 +77,7 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
if(docrRPA) then
|
if(docrRPA) then
|
||||||
|
|
||||||
call wall_time(start_RPA)
|
call wall_time(start_RPA)
|
||||||
call crRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
|
call crRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||||
call wall_time(end_RPA)
|
call wall_time(end_RPA)
|
||||||
|
|
||||||
t_RPA = end_RPA - start_RPA
|
t_RPA = end_RPA - start_RPA
|
||||||
@ -93,7 +93,7 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
if(doppRPA) then
|
if(doppRPA) then
|
||||||
|
|
||||||
call wall_time(start_RPA)
|
call wall_time(start_RPA)
|
||||||
call ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipole_int,epsHF)
|
call ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||||
call wall_time(end_RPA)
|
call wall_time(end_RPA)
|
||||||
|
|
||||||
t_RPA = end_RPA - start_RPA
|
t_RPA = end_RPA - start_RPA
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
subroutine URPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip, &
|
subroutine URPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip, &
|
||||||
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
|
||||||
|
|
||||||
! Random-phase approximation module
|
! Random-phase approximation module
|
||||||
|
|
||||||
@ -27,8 +27,8 @@ subroutine URPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
integer,intent(in) :: nR(nspin)
|
integer,intent(in) :: nR(nspin)
|
||||||
integer,intent(in) :: nS(nspin)
|
integer,intent(in) :: nS(nspin)
|
||||||
double precision,intent(in) :: ENuc
|
double precision,intent(in) :: ENuc
|
||||||
double precision,intent(in) :: EHF
|
double precision,intent(in) :: EUHF
|
||||||
double precision,intent(in) :: epsHF(nBas,nspin)
|
double precision,intent(in) :: eHF(nBas,nspin)
|
||||||
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
double precision,intent(in) :: cHF(nBas,nBas,nspin)
|
||||||
double precision,intent(in) :: S(nBas,nBas)
|
double precision,intent(in) :: S(nBas,nBas)
|
||||||
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
||||||
@ -48,8 +48,8 @@ subroutine URPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
if(dophRPA) then
|
if(dophRPA) then
|
||||||
|
|
||||||
call wall_time(start_RPA)
|
call wall_time(start_RPA)
|
||||||
call phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
call phURPA(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
|
||||||
call wall_time(end_RPA)
|
call wall_time(end_RPA)
|
||||||
|
|
||||||
t_RPA = end_RPA - start_RPA
|
t_RPA = end_RPA - start_RPA
|
||||||
@ -65,8 +65,8 @@ subroutine URPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
if(dophRPAx) then
|
if(dophRPAx) then
|
||||||
|
|
||||||
call wall_time(start_RPA)
|
call wall_time(start_RPA)
|
||||||
call phURPAx(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
|
call phURPAx(dotest,TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||||
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,epsHF,cHF,S)
|
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
|
||||||
call wall_time(end_RPA)
|
call wall_time(end_RPA)
|
||||||
|
|
||||||
t_RPA = end_RPA - start_RPA
|
t_RPA = end_RPA - start_RPA
|
||||||
@ -98,7 +98,7 @@ subroutine URPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
|
|||||||
if(doppRPA) then
|
if(doppRPA) then
|
||||||
|
|
||||||
call wall_time(start_RPA)
|
call wall_time(start_RPA)
|
||||||
call ppURPA(dotest,TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb,epsHF)
|
call ppURPA(dotest,TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF)
|
||||||
call wall_time(end_RPA)
|
call wall_time(end_RPA)
|
||||||
|
|
||||||
t_RPA = end_RPA - start_RPA
|
t_RPA = end_RPA - start_RPA
|
||||||
|
@ -57,8 +57,7 @@ subroutine crGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS))
|
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||||
if(.not.TDA) allocate(Bph(nS,nS))
|
|
||||||
|
|
||||||
ispin = 3
|
ispin = 3
|
||||||
|
|
||||||
|
@ -61,8 +61,7 @@ subroutine crRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS))
|
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||||
if(.not.TDA) allocate(Bph(nS,nS))
|
|
||||||
|
|
||||||
! Singlet manifold
|
! Singlet manifold
|
||||||
|
|
||||||
|
@ -57,8 +57,7 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS))
|
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||||
if(.not.TDA) allocate(Bph(nS,nS))
|
|
||||||
|
|
||||||
ispin = 3
|
ispin = 3
|
||||||
|
|
||||||
|
@ -57,8 +57,7 @@ subroutine phGRPAx(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS))
|
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||||
if(.not.TDA) allocate(Bph(nS,nS))
|
|
||||||
|
|
||||||
ispin = 3
|
ispin = 3
|
||||||
|
|
||||||
|
@ -61,8 +61,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS))
|
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||||
if(.not.TDA) allocate(Bph(nS,nS))
|
|
||||||
|
|
||||||
! Singlet manifold
|
! Singlet manifold
|
||||||
|
|
||||||
@ -74,7 +73,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
|
|||||||
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||||
|
|
||||||
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
|
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
|
||||||
call print_excitation_energies('phRPA@HF',ispin,nS,Om)
|
call print_excitation_energies('phRPA@RHF',ispin,nS,Om)
|
||||||
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
||||||
|
|
||||||
endif
|
endif
|
||||||
@ -89,7 +88,7 @@ subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,
|
|||||||
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||||
|
|
||||||
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
|
call phLR(TDA,nS,Aph,Bph,EcRPA(ispin),Om,XpY,XmY)
|
||||||
call print_excitation_energies('phRPA@HF',ispin,nS,Om)
|
call print_excitation_energies('phRPA@RHF',ispin,nS,Om)
|
||||||
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
@ -62,8 +62,7 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS))
|
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||||
if(.not.TDA) allocate(Bph(nS,nS))
|
|
||||||
|
|
||||||
! Singlet manifold
|
! Singlet manifold
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user