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https://github.com/pfloos/quack
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rename UAC routines
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09e04f3f53
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F T F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F T F
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# * unrestricted version available
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@ -1,4 +1,4 @@
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subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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subroutine GW_UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
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@ -46,12 +46,12 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
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double precision,allocatable :: rho_RPA(:,:,:,:)
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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 :: Om_sc(:)
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double precision,allocatable :: XpY_sc(:,:)
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double precision,allocatable :: XmY_sc(:,:)
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integer :: nS_ab,nS_ba,nS_sf
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double precision,allocatable :: Omega_sf(:)
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double precision,allocatable :: Om_sf(:)
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double precision,allocatable :: XpY_sf(:,:)
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double precision,allocatable :: XmY_sf(:,:)
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@ -103,7 +103,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
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ispin = 1
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allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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allocate(Om_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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write(*,*) '------------------------'
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write(*,*) 'Spin-conserved manifold '
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@ -127,9 +127,9 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
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end if
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call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Omega_sc,XpY_sc,XmY_sc)
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
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call unrestricted_ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
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call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -145,7 +145,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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deallocate(Omega_sc,XpY_sc,XmY_sc)
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deallocate(Om_sc,XpY_sc,XmY_sc)
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end if
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@ -157,7 +157,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
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! Memory allocation
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allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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allocate(Om_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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write(*,*) '--------------------'
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write(*,*) ' Spin-flip manifold '
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@ -181,9 +181,9 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
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end if
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call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Omega_sf,XpY_sf,XmY_sf)
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
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call unrestricted_ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
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call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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@ -199,7 +199,7 @@ subroutine unrestricted_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_cons
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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deallocate(Omega_sf,XpY_sf,XmY_sf)
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deallocate(Om_sf,XpY_sf,XmY_sf)
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end if
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@ -223,7 +223,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
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end if
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call unrestricted_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,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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write(*,*)
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@ -271,7 +271,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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end if
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call unrestricted_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
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write(*,*)
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@ -401,7 +401,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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end if
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call unrestricted_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
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write(*,*)
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206
src/RPA/UACFDT.f90
Normal file
206
src/RPA/UACFDT.f90
Normal file
@ -0,0 +1,206 @@
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subroutine UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
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implicit none
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include 'parameters.h'
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include 'quadrature.h'
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! Input variables
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logical,intent(in) :: doXBS
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logical,intent(in) :: dRPA
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logical,intent(in) :: TDA_W
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logical,intent(in) :: TDA
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logical,intent(in) :: BSE
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: eW(nBas,nspin)
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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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! Local variables
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integer :: ispin
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integer :: isp_W
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integer :: iAC
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double precision :: lambda
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double precision,allocatable :: Ec(:,:)
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double precision :: EcRPA
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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double precision,allocatable :: rho_RPA(:,:,:,:)
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integer :: nS_aa,nS_bb,nS_sc
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double precision,allocatable :: Om_sc(:)
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double precision,allocatable :: XpY_sc(:,:)
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double precision,allocatable :: XmY_sc(:,:)
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integer :: nS_ab,nS_ba,nS_sf
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double precision,allocatable :: Om_sf(:)
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double precision,allocatable :: XpY_sf(:,:)
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double precision,allocatable :: XmY_sf(:,:)
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! Output variables
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double precision,intent(out) :: EcAC(nspin)
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! Memory allocation
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allocate(Ec(nAC,nspin))
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! Antisymmetrized kernel version
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if(exchange_kernel) then
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write(*,*)
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write(*,*) '*** Exchange kernel version ***'
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write(*,*)
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end if
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EcAC(:) = 0d0
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Ec(:,:) = 0d0
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! Compute (singlet) RPA screening
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isp_W = 1
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EcRPA = 0d0
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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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nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
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nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
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nS_sf = nS_ab + nS_ba
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allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
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call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,eW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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! Spin-conserved manifold
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if(spin_conserved) then
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ispin = 1
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allocate(Om_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
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write(*,*) '------------------------'
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write(*,*) 'Spin-conserved manifold '
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write(*,*) '------------------------'
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write(*,*)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
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write(*,*) '-----------------------------------------------------------------------------------'
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do iAC=1,nAC
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lambda = rAC(iAC)
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if(doXBS) then
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call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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end if
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call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sc,XpY_sc,XmY_sc)
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call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sc,XmY_sc,Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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end do
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EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
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if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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deallocate(Om_sc,XpY_sc,XmY_sc)
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end if
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! spin-flip manifold
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if(spin_flip) then
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ispin = 2
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! Memory allocation
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allocate(Om_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
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write(*,*) '--------------------'
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write(*,*) ' Spin-flip manifold '
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write(*,*) '--------------------'
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write(*,*)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)'
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write(*,*) '-----------------------------------------------------------------------------------'
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do iAC=1,nAC
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lambda = rAC(iAC)
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if(doXBS) then
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call phULR(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,lambda,eW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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end if
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call phULR(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,lambda,e, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcAC(ispin),Om_sf,XpY_sf,XmY_sf)
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call UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_sf,XmY_sf,Ec(iAC,ispin))
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write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin)
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end do
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EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin))
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if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin)
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write(*,*) '-----------------------------------------------------------------------------------'
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write(*,*)
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deallocate(Om_sf,XpY_sf,XmY_sf)
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end if
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end subroutine
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@ -1,4 +1,4 @@
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subroutine unrestricted_ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, &
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subroutine UACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,XmY,EcAC)
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! Compute the correlation energy via the adiabatic connection formula
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@ -230,4 +230,4 @@ subroutine unrestricted_ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,n
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+ trace_matrix(nSt,matmul(X,matmul(Ap,transpose(X))) + matmul(Y,matmul(Ap,transpose(Y)))) &
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- trace_matrix(nSt,Ap)
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end subroutine unrestricted_ACFDT_correlation_energy
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end subroutine
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@ -48,7 +48,6 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
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double precision :: rho_sc,rho_sf
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double precision :: EcRPA(nspin)
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double precision :: EcAC(nspin)
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! Hello world
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@ -68,7 +67,7 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
|
||||
! Initialization
|
||||
|
||||
EcRPA(:) = 0d0
|
||||
EcAC(:) = 0d0
|
||||
EcRPA(:) = 0d0
|
||||
|
||||
! Spin-conserved transitions
|
||||
|
||||
@ -143,25 +142,25 @@ subroutine URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC
|
||||
write(*,*) '---------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
call unrestricted_ACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcAC)
|
||||
call UACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
EcAC(1) = 0.5d0*EcAC(1)
|
||||
EcAC(2) = 1.5d0*EcAC(2)
|
||||
EcRPA(1) = 0.5d0*EcRPA(1)
|
||||
EcRPA(2) = 1.5d0*EcRPA(2)
|
||||
|
||||
end if
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-conserved) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-flip) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy =',EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPA total energy =',ENuc + EUHF + EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-conserved) =',EcRPA(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy (spin-flip) =',EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPA correlation energy =',EcRPA(1) + EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPA total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine URPA
|
||||
end subroutine
|
||||
|
@ -47,8 +47,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
double precision,allocatable :: XmY_sf(:,:)
|
||||
|
||||
double precision :: rho_sc,rho_sf
|
||||
double precision :: EcRPAx(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
double precision :: EcRPA(nspin)
|
||||
|
||||
! Hello world
|
||||
|
||||
@ -68,8 +67,8 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
|
||||
! Initialization
|
||||
|
||||
EcRPAx(:) = 0d0
|
||||
EcAC(:) = 0d0
|
||||
EcRPA(:) = 0d0
|
||||
EcRPA(:) = 0d0
|
||||
|
||||
! Spin-conserved transitions
|
||||
|
||||
@ -86,7 +85,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
allocate(Omega_sc(nS_sc),XpY_sc(nS_sc,nS_sc),XmY_sc(nS_sc,nS_sc))
|
||||
|
||||
call phULR(ispin,.false.,TDA,.false.,eta,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,EcRPAx(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sc,rho_sc,EcRPA(ispin),Omega_sc,XpY_sc,XmY_sc)
|
||||
call print_excitation('URPAx ',5,nS_sc,Omega_sc)
|
||||
call print_unrestricted_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)
|
||||
@ -110,7 +109,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
allocate(Omega_sf(nS_sf),XpY_sf(nS_sf,nS_sf),XmY_sf(nS_sf,nS_sf))
|
||||
|
||||
call phULR(ispin,.false.,TDA,.false.,eta,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,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,Omega_sf,rho_sf,EcRPA(ispin),Omega_sf,XpY_sf,XmY_sf)
|
||||
call print_excitation('URPAx ',6,nS_sf,Omega_sf)
|
||||
call print_unrestricted_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)
|
||||
@ -121,21 +120,21 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
EcRPAx(1) = 0.5d0*EcRPAx(1)
|
||||
EcRPAx(2) = 0.5d0*EcRPAx(2)
|
||||
EcRPA(1) = 0.5d0*EcRPA(1)
|
||||
EcRPA(2) = 0.5d0*EcRPA(2)
|
||||
|
||||
else
|
||||
|
||||
EcRPAx(2) = 0d0
|
||||
EcRPA(2) = 0d0
|
||||
|
||||
end if
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-conserved) =',EcRPAx(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-flip) =',EcRPAx(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy =',EcRPAx(1) + EcRPAx(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@URPAx total energy =',ENuc + EUHF + EcRPAx(1) + EcRPAx(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-conserved) =',EcRPA(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy (spin-flip) =',EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@URPAx correlation energy =',EcRPA(1) + EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@URPAx total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
@ -148,18 +147,18 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
|
||||
write(*,*) '----------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
call unrestricted_ACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcAC)
|
||||
call UACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,spin_conserved,spin_flip,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,e,e,EcRPA)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy (spin-conserved) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy (spin-flip) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy =',EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPAx total energy =',ENuc + EUHF + EcAC(1) + EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy (spin-conserved) =',EcRPA(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy (spin-flip) =',EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPAx correlation energy =',EcRPA(1) + EcRPA(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@URPAx total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine URPAx
|
||||
end subroutine
|
||||
|
Loading…
Reference in New Issue
Block a user