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there is a bug in UG0W0

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This commit is contained in:
Pierre-Francois Loos 2023-11-20 21:34:08 +01:00
parent 09a33729fe
commit f30c5a9cb1
13 changed files with 60 additions and 71 deletions
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27
src/GW/UG0W0.f90
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@ -1,4 +1,4 @@
subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,eHF) dipole_int_aa,dipole_int_bb,cHF,eHF)
@ -15,7 +15,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: BSE logical,intent(in) :: dophBSE
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE logical,intent(in) :: dBSE
@ -52,7 +52,6 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
double precision :: EcRPA double precision :: EcRPA
double precision :: EcGM(nspin) double precision :: EcGM(nspin)
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision,allocatable :: SigC(:,:) double precision,allocatable :: SigC(:,:)
double precision,allocatable :: Z(:,:) double precision,allocatable :: Z(:,:)
integer :: nSa,nSb,nSt integer :: nSa,nSb,nSt
@ -185,7 +184,7 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
! Perform BSE calculation ! Perform BSE calculation
if(BSE) then if(dophBSE) then
call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, & call UGW_phBSE(TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,S, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eGW,EcBSE) ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF,eGW,EcBSE)
@ -203,10 +202,10 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@UG0W0 correlation energy (spin-conserved) =',EcBSE(1) write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@UG0W0 correlation energy (spin-conserved) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@UG0W0 correlation energy (spin-flip) =',EcBSE(2) write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@UG0W0 correlation energy (spin-flip) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@UG0W0 correlation energy =',EcBSE(1) + EcBSE(2) write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@UG0W0 correlation energy =',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@UG0W0 total energy =',ENuc + EUHF + EcBSE(1) + EcBSE(2) write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@UG0W0 total energy =',ENuc + EUHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
@ -226,15 +225,15 @@ subroutine UG0W0(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,sp
end if end if
call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, & call UGW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,dophBSE,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC) nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (spin-conserved) =',EcAC(1) write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@UG0W0 correlation energy (spin-conserved) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (spin-flip) =',EcAC(2) write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@UG0W0 correlation energy (spin-flip) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@UG0W0 correlation energy =',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 total energy =',ENuc + EUHF + EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@UG0W0 total energy =',ENuc + EUHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

20
src/GW/UGW.f90
View File

@ -1,7 +1,7 @@
subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, & subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thresh,max_diis,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & linearize,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,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
! GW module ! GW module
@ -50,8 +50,8 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
integer,intent(in) :: nR(nspin) integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin) integer,intent(in) :: nS(nspin)
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) :: PHF(nBas,nBas,nspin) double precision,intent(in) :: PHF(nBas,nBas,nspin)
double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: S(nBas,nBas)
@ -79,8 +79,8 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
call wall_time(start_GW) call wall_time(start_GW)
call UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & call UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,epsHF) dipole_int_aa,dipole_int_bb,cHF,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -97,8 +97,8 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
call wall_time(start_GW) call wall_time(start_GW)
call evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, & call evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA, &
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S, & spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,epsHF) ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
@ -115,8 +115,8 @@ subroutine UGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
call wall_time(start_GW) call wall_time(start_GW)
call qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, & call qsUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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, & 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, &
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW

2
src/LR/phLR.f90
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@ -44,8 +44,6 @@ subroutine phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
else else
! Build A + B and A - B matrices
ApB(:,:) = Aph(:,:) + Bph(:,:) ApB(:,:) = Aph(:,:) + Bph(:,:)
AmB(:,:) = Aph(:,:) - Bph(:,:) AmB(:,:) = Aph(:,:) - Bph(:,:)

2
src/LR/phULR.f90
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@ -55,8 +55,6 @@ subroutine phULR(TDA,nSa,nSb,nSt,Aph,Bph,EcRPA,Om,XpY,XmY)
! call UGW_phBSE_static_kernel_B(ispin,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,lambda, & ! 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) ! ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,Bph)
! Build A + B and A - B matrices
ApB(:,:) = Aph(:,:) + Bph(:,:) ApB(:,:) = Aph(:,:) + Bph(:,:)
AmB(:,:) = Aph(:,:) - Bph(:,:) AmB(:,:) = Aph(:,:) - Bph(:,:)

12
src/LR/phULR_A.f90
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@ -1,4 +1,4 @@
subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph)
! Compute linear response ! Compute linear response
@ -18,7 +18,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
integer,intent(in) :: nSb integer,intent(in) :: nSb
integer,intent(in) :: nSt integer,intent(in) :: nSt
double precision,intent(in) :: lambda double precision,intent(in) :: lambda
double precision,intent(in) :: e(nBas,nspin) double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
@ -56,7 +56,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
do b=nO(1)+1,nBas-nR(1) do b=nO(1)+1,nBas-nR(1)
jb = jb + 1 jb = jb + 1
Aph(ia,jb) = (e(a,1) - e(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & Aph(ia,jb) = (eHF(a,1) - eHF(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ lambda*ERI_aaaa(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,b,j,a) + lambda*ERI_aaaa(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_aaaa(i,b,j,a)
end do end do
@ -111,7 +111,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
do b=nO(2)+1,nBas-nR(2) do b=nO(2)+1,nBas-nR(2)
jb = jb + 1 jb = jb + 1
Aph(nSa+ia,nSa+jb) = (e(a,2) - e(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & Aph(nSa+ia,nSa+jb) = (eHF(a,2) - eHF(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ lambda*ERI_bbbb(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,b,j,a) + lambda*ERI_bbbb(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI_bbbb(i,b,j,a)
end do end do
@ -139,7 +139,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
do j=nC(1)+1,nO(1) do j=nC(1)+1,nO(1)
do b=nO(2)+1,nBas-nR(2) do b=nO(2)+1,nBas-nR(2)
jb = jb + 1 jb = jb + 1
Aph(ia,jb) = (e(a,2) - e(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & Aph(ia,jb) = (eHF(a,2) - eHF(i,1))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
- (1d0 - delta_dRPA)*lambda*ERI_aabb(i,b,j,a) - (1d0 - delta_dRPA)*lambda*ERI_aabb(i,b,j,a)
end do end do
end do end do
@ -157,7 +157,7 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,e,ERI_aaaa,ERI
do b=nO(1)+1,nBas-nR(1) do b=nO(1)+1,nBas-nR(1)
jb = jb + 1 jb = jb + 1
Aph(nSa+ia,nSa+jb) = (e(a,1) - e(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & Aph(nSa+ia,nSa+jb) = (eHF(a,1) - eHF(i,2))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
- (1d0 - delta_dRPA)*lambda*ERI_aabb(b,i,a,j) - (1d0 - delta_dRPA)*lambda*ERI_aabb(b,i,a,j)
end do end do

14
src/RPA/RRPA.f90
View File

@ -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

16
src/RPA/URPA.f90
View File

@ -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

3
src/RPA/crGRPA.f90
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@ -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

3
src/RPA/crRRPA.f90
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@ -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

3
src/RPA/phGRPA.f90
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@ -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

3
src/RPA/phGRPAx.f90
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@ -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

7
src/RPA/phRRPA.f90
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@ -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

3
src/RPA/phRRPAx.f90
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@ -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