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rename ACFDT routines

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This commit is contained in:
Pierre-Francois Loos 2023-07-17 15:17:02 +02:00
parent 760e5ebb8d
commit 1f8dcf8db5
7 changed files with 60 additions and 233 deletions
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4
src/RPA/ACFDT_Tmatrix.f90
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@ -140,7 +140,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt+TAs,TBt+TBs, & call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt+TAs,TBt+TBs, &
EcAC(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) EcAC(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin)) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
@ -203,7 +203,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt-TAs,TBt-TBs, & call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt-TAs,TBt-TBs, &
EcAC(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) EcAC(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin)) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)

181
src/RPA/ACFDT_cr.f90
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@ -1,181 +0,0 @@
subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,e,EcAC)
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
! for the crossed-ring contribution
implicit none
include 'parameters.h'
include 'quadrature.h'
! Input variables
logical,intent(in) :: doXBS
logical,intent(in) :: exchange_kernel
logical,intent(in) :: dRPA
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: BSE
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eW(nBas)
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: ispin
integer :: isp_W
integer :: iAC
double precision :: lambda
double precision,allocatable :: Ec(:,:)
double precision :: EcRPA
double precision,allocatable :: WA(:,:)
double precision,allocatable :: WB(:,:)
double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:)
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision,allocatable :: XmY(:,:,:)
! Output variables
double precision,intent(out) :: EcAC(nspin)
! Memory allocation
allocate(Ec(nAC,nspin))
allocate(WA(nS,nS),WB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
! Antisymmetrized kernel version
if(exchange_kernel) then
write(*,*)
write(*,*) '*** Exchange kernel version ***'
write(*,*)
end if
EcAC(:) = 0d0
Ec(:,:) = 0d0
! Compute (singlet) RPA screening
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 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,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
! Singlet manifold
if(singlet) then
ispin = 1
write(*,*) '--------------'
write(*,*) 'Singlet states'
write(*,*) '--------------'
write(*,*)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
write(*,*) '-----------------------------------------------------------------------------------'
do iAC=1,nAC
lambda = -rAC(iAC)
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 GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
end if
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
end do
EcAC(ispin) = -0.5d0*dot_product(wAC,Ec(:,ispin))
if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,*)
end if
! Triplet manifold
if(triplet) then
ispin = 2
write(*,*) '--------------'
write(*,*) 'Triplet states'
write(*,*) '--------------'
write(*,*)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
write(*,*) '-----------------------------------------------------------------------------------'
do iAC=1,nAC
lambda = -rAC(iAC)
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 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,WA)
call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
end if
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
end do
EcAC(ispin) = -0.5d0*dot_product(wAC,Ec(:,ispin))
if(exchange_kernel) EcAC(ispin) = 1.5d0*EcAC(ispin)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
write(*,*) '-----------------------------------------------------------------------------------'
write(*,*)
end if
end subroutine ACFDT_cr

22
src/RPA/crRPA.f90
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@ -30,7 +30,7 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
! Local variables ! Local variables
integer :: ispin integer :: ispin
double precision,allocatable :: Omega(:,:) double precision,allocatable :: Om(:,:)
double precision,allocatable :: XpY(:,:,:) double precision,allocatable :: XpY(:,:,:)
double precision,allocatable :: XmY(:,:,:) double precision,allocatable :: XmY(:,:,:)
@ -59,7 +59,7 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
! Memory allocation ! Memory allocation
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin)) allocate(Om(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
! Singlet manifold ! Singlet manifold
@ -67,9 +67,9 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
ispin = 1 ispin = 1
call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin)) call print_excitation('crRPA@HF ',ispin,nS,Om(:,ispin))
call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_transition_vectors_ph(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif endif
@ -79,9 +79,9 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
ispin = 2 ispin = 2
call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call phLR(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,EcRPAx(ispin),Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin)) call print_excitation('crRPA@HF ',ispin,nS,Om(:,ispin))
call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call print_transition_vectors_ph(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Om(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif endif
@ -110,8 +110,8 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
write(*,*) '-------------------------------------------------------' write(*,*) '-------------------------------------------------------'
write(*,*) write(*,*)
call ACFDT_cr(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, & call crACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC) nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -124,4 +124,4 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
end if end if
end subroutine crRPA end subroutine

45
src/RPA/phACFDT.f90
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@ -18,7 +18,12 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
logical,intent(in) :: triplet logical,intent(in) :: triplet
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) :: eW(nBas)
double precision,intent(in) :: e(nBas) double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
@ -32,16 +37,16 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
double precision,allocatable :: Ec(:,:) double precision,allocatable :: Ec(:,:)
double precision :: EcRPA double precision :: EcRPA
double precision,allocatable :: WA(:,:) double precision,allocatable :: KA(:,:)
double precision,allocatable :: WB(:,:) double precision,allocatable :: KB(:,:)
double precision,allocatable :: OmRPA(:) double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:) double precision,allocatable :: rho_RPA(:,:,:)
double precision,allocatable :: Omega(:,:) double precision,allocatable :: Om(:)
double precision,allocatable :: XpY(:,:,:) double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY(:,:,:) double precision,allocatable :: XmY(:,:)
! Output variables ! Output variables
@ -50,8 +55,8 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
! Memory allocation ! Memory allocation
allocate(Ec(nAC,nspin)) allocate(Ec(nAC,nspin))
allocate(WA(nS,nS),WB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS)) allocate(KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin)) allocate(Om(nS),XpY(nS,nS),XmY(nS,nS))
! Antisymmetrized kernel version ! Antisymmetrized kernel version
@ -74,8 +79,8 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
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(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 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,WA) 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,WB) call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB)
! Singlet manifold ! Singlet manifold
@ -100,18 +105,15 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
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(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
call BSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA) 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,WB) call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
end if end if
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, & 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)
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, & call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin))
ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
@ -152,15 +154,14 @@ subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,
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(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_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,WA) 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,WB) call BSE_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,KB)
end if end if
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, & 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)
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin)) call phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,Ec(iAC,ispin))
write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)

18
src/RPA/ACFDT_correlation_energy.f90 → src/RPA/phACFDT_correlation_energy.f90
View File

@ -1,4 +1,4 @@
subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,EcAC) subroutine phACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY,XmY,EcAC)
! Compute the correlation energy via the adiabatic connection formula ! Compute the correlation energy via the adiabatic connection formula
@ -9,7 +9,12 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
integer,intent(in) :: ispin integer,intent(in) :: ispin
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: XpY(nS,nS) double precision,intent(in) :: XpY(nS,nS)
double precision,intent(in) :: XmY(nS,nS) double precision,intent(in) :: XmY(nS,nS)
@ -56,11 +61,9 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = jb + 1 jb = jb + 1
Ap(ia,jb) = (1d0 + delta_spin)*ERI(i,b,a,j) & Ap(ia,jb) = (1d0 + delta_spin)*ERI(i,b,a,j) - delta_Kx*ERI(i,b,j,a)
- delta_Kx*ERI(i,b,j,a)
Bp(ia,jb) = (1d0 + delta_spin)*ERI(i,j,a,b) & Bp(ia,jb) = (1d0 + delta_spin)*ERI(i,j,a,b) - delta_Kx*ERI(i,j,b,a)
- delta_Kx*ERI(i,j,b,a)
enddo enddo
enddo enddo
@ -76,5 +79,4 @@ subroutine ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ER
+ trace_matrix(nS,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) & + trace_matrix(nS,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
- trace_matrix(nS,Ap) - trace_matrix(nS,Ap)
end subroutine ACFDT_correlation_energy end subroutine

16
src/RPA/phRPA.f90
View File

@ -93,10 +93,10 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@RPA correlation energy (singlet) =',EcRPA(1) write(*,'(2X,A50,F20.10)') 'Tr@phRPA correlation energy (singlet) =',EcRPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@RPA correlation energy (triplet) =',EcRPA(2) write(*,'(2X,A50,F20.10)') 'Tr@phRPA correlation energy (triplet) =',EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA correlation energy =',EcRPA(1) + EcRPA(2) write(*,'(2X,A50,F20.10)') 'Tr@phRPA correlation energy =',EcRPA(1) + EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2) write(*,'(2X,A50,F20.10)') 'Tr@phRPA total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
@ -124,10 +124,10 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@phRPA correlation energy (singlet) =',EcAC(1)
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phRPA correlation energy (triplet) =',EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phRPA correlation energy =',EcAC(1) + EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phRPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

7
src/RPA/ppACFDT_correlation_energy.f90
View File

@ -8,7 +8,12 @@ subroutine ppACFDT_correlation_energy(ispin,nBas,nC,nO,nV,nR,nS,ERI,nOO,nVV,X1,Y
! Input variables ! Input variables
integer,intent(in) :: ispin integer,intent(in) :: ispin
integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
integer,intent(in) :: nOO integer,intent(in) :: nOO