PTEROSOR/QuAcK
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fix bug in sort_ppRPA

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This commit is contained in:
Pierre-Francois Loos 2023-11-29 16:20:53 +01:00
parent 8469a6b91c
commit 19fd073ab9
18 changed files with 313 additions and 237 deletions
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8
src/CC/RCC.f90
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@ -25,10 +25,10 @@ subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,d
double precision,intent(in) :: thresh
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)

10
src/CI/RCI.f90
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@ -19,11 +19,11 @@ subroutine RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,n
logical,intent(in) :: singlet
logical,intent(in) :: triplet
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)

10
src/GF/GGF.f90
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@ -32,11 +32,11 @@ subroutine GGF(dotest,doG0F2,doevGF2,doqsGF2,maxSCF,thresh,max_diis,dophBSE,dopp
double precision,intent(in) :: ENuc
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas)

10
src/GF/RGF.f90
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@ -39,11 +39,11 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,renorm,maxSCF,thresh
double precision,intent(in) :: ENuc
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas)

3
src/GT/GTpp_QP_graph.f90
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@ -42,9 +42,6 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
double precision,intent(out) :: eGT(nBas)
double precision,intent(out) :: Z(nBas)
SigC = 0d0
dSigC = 0d0
! Run Newton's algorithm to find the root
write(*,*)'-----------------------------------------------------'

56
src/GT/RG0T0pp.f90
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@ -39,6 +39,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
! Local variables
logical :: print_T = .false.
integer :: ispin
integer :: iblock
integer :: nOOs,nOOt
@ -76,7 +78,7 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
! TDA for T
if(TDA_T) then
write(*,*) 'Tamm-Dancoff approximation for pp T-matrix!'
write(*,*) 'Tamm-Dancoff approximation activated for pp T-matrix!'
write(*,*)
end if
@ -128,8 +130,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s(:))
call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s(:))
if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-beta)',nVVs,Om1s)
if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOs,Om2s)
!----------------------------------------------
! alpha-alpha block
@ -151,8 +153,8 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t)
call print_excitation_energies('ppRPA@RHF','2h (alpha-beta)',nOOt,Om2t)
if(print_T) call print_excitation_energies('ppRPA@RHF','2p (alpha-alpha)',nVVt,Om1t)
if(print_T) call print_excitation_energies('ppRPA@RHF','2h (alpha-alpha)',nOOt,Om2t)
!----------------------------------------------
! Compute excitation densities
@ -214,32 +216,32 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
! iblock = 1
iblock = 3
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
! allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
! if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
! call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
! call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
! call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
! deallocate(Bpp,Cpp,Dpp)
ispin = 2
! iblock = 2
iblock = 4
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
! allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
! if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
! call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
! call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
! call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
! deallocate(Bpp,Cpp,Dpp)
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
! EcRPA(1) = EcRPA(1) - EcRPA(2)
! EcRPA(2) = 3d0*EcRPA(2)
call print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcGM,EcRPA)
@ -296,10 +298,10 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy =',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp total energy =',ENuc + ERHF + sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp@RHF correlation energy (singlet) = ',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp@RHF correlation energy (triplet) = ',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp@RHF correlation energy = ',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -315,10 +317,10 @@ subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,d
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy =',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp total energy =',ENuc + ERHF + sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp@RHF correlation energy (singlet) = ',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp@RHF correlation energy (triplet) = ',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp@RHF correlation energy = ',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

50
src/GT/RGT.f90
View File

@ -1,7 +1,7 @@
subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis, &
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int,PHF,cHF,eHF)
! T-matrix module
@ -44,14 +44,14 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
double precision,intent(in) :: ENuc
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas)
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas,nBas)
@ -60,7 +60,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
@ -77,13 +77,21 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(start_GT)
call RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
call wall_time(end_GT)
t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for G0T0 = ',t_GT,' seconds'
write(*,*)
! call wall_time(start_GT)
! call ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
! call wall_time(end_GT)
!
! t_GT = end_GT - start_GT
! write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0T0 = ',t_GT,' seconds'
! write(*,*)
end if
!------------------------------------------------------------------------
@ -94,7 +102,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(start_GT)
call evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
call wall_time(end_GT)
t_GT = end_GT - start_GT
@ -110,9 +118,9 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
if(doqsGTpp) then
call wall_time(start_GT)
call qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int, &
PHF,cHF,epsHF)
call qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int, &
PHF,cHF,eHF)
call wall_time(end_GT)
t_GT = end_GT - start_GT
@ -129,7 +137,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(start_GT)
call RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
call wall_time(end_GT)
t_GT = end_GT - start_GT
@ -146,7 +154,7 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(start_GT)
call evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
call wall_time(end_GT)
t_GT = end_GT - start_GT
@ -163,8 +171,8 @@ subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxS
call wall_time(start_GT)
call qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int, &
PHF,cHF,epsHF)
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int, &
PHF,cHF,eHF)
call wall_time(end_GT)
t_GT = end_GT - start_GT

20
src/GT/print_RG0T0pp.f90
View File

@ -36,7 +36,7 @@ subroutine print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' One-shot G0T0pp calculation '
write(*,*)' G0T0pp@RHF calculation '
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_GTpp (eV)','|','Z','|','e_GTpp (eV)','|'
@ -48,16 +48,16 @@ subroutine print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'RG0T0pp HOMO energy =',eGT(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'RG0T0pp LUMO energy =',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'RG0T0pp HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF HOMO energy = ',eGT(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF LUMO energy = ',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@RG0T0pp correlation energy (singlet) =',EcRPA(1),' au'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@RG0T0pp correlation energy (triplet) =',EcRPA(2),' au'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@RG0T0pp correlation energy =',EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@RG0T0pp total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@RG0T0pp correlation energy =',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@RG0T0pp total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy (singlet) = ',EcRPA(1),' au'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy (triplet) = ',EcRPA(2),' au'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy = ',sum(EcRPA),' au'
write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF total energy = ',ENuc + ERHF + sum(EcRPA),' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0pp@RHF correlation energy = ',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0pp@RHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

270
src/GT/ufG0T0pp.f90
View File

@ -1,4 +1,4 @@
subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
subroutine ufG0T0pp(dotest,TDA_T,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Upfolded G0T0pp equations
@ -9,7 +9,7 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
logical,intent(in) :: dotest
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA_T
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
@ -27,23 +27,31 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
integer :: s
integer :: i,j,k,l
integer :: a,b,c,d
integer :: jb,kc,ia,ja
integer :: ij,ab
integer :: klc,kcd,ija,ijb,iab,jab
logical :: dRPA
integer :: ispin
double precision :: EcRPA
integer :: iblock
integer :: nOO,nOOs,nOOt
integer :: nVV,nVVs,nVVt
double precision :: EcRPA(nspin)
integer :: n2h1p,n2p1h,nH
double precision,external :: Kronecker_delta
double precision,allocatable :: H(:,:)
double precision,allocatable :: eGW(:)
double precision,allocatable :: eGT(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: Om(:)
double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY(:,:)
double precision,allocatable :: rho(:,:,:)
double precision,allocatable :: Bpp(:,:)
double precision,allocatable :: Cpp(:,:)
double precision,allocatable :: Dpp(:,:)
double precision,allocatable :: Om1s(:),Om1t(:)
double precision,allocatable :: X1s(:,:),X1t(:,:)
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
double precision,allocatable :: Om2s(:),Om2t(:)
double precision,allocatable :: X2s(:,:),X2t(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
logical :: verbose = .true.
double precision,parameter :: cutoff1 = 0.01d0
@ -63,15 +71,25 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,*)'******************************************'
write(*,*)
! Dimensions of the ppRPA linear reponse matrices
nOOs = nO*(nO + 1)/2
nVVs = nV*(nV + 1)/2
! nOOs = nO*nO
! nVVs = nV*nV
nOOt = nO*(nO - 1)/2
nVVt = nV*(nV - 1)/2
nOO = nO*nO
nVV = nV*nV
! Dimension of the supermatrix
n2h1p = nO*nO*nV
n2p1h = nV*nV*nO
n2h1p = nOO*nV
n2p1h = nVV*nO
nH = 1 + n2h1p + n2p1h
! Memory allocation
allocate(H(nH,nH),eGW(nH),Z(nH))
! Initialization
@ -80,6 +98,10 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
eF = 0.5d0*(eHF(nO+1) + eHF(nO))
! Memory allocation
allocate(H(nH,nH),eGT(nH),Z(nH))
!-------------------------!
! Main loop over orbitals !
!-------------------------!
@ -88,9 +110,9 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
H(:,:) = 0d0
if (TDA_W) then
if (TDA_T) then
! TDA for W
! TDA for T
write(*,*) 'Tamm-Dancoff approximation actived!'
write(*,*)
@ -214,7 +236,7 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
else
! RPA for W
! RPA for T
write(*,*) 'Tamm-Dancoff approximation deactivated!'
write(*,*)
@ -242,8 +264,9 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! alpha-beta block
ispin = 1
iblock = 3
ispin = 1
iblock = 1
! iblock = 3
! Compute linear response
@ -263,7 +286,8 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! alpha-alpha block
ispin = 2
iblock = 4
iblock = 2
! iblock = 4
! Compute linear response
@ -290,6 +314,8 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
iblock = 4
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
deallocate(Om1s,X1s,Y1s,Om2s,X2s,Y2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t)
call wall_time(start_timing)
!---------!
@ -303,11 +329,20 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!-------------!
ija = 0
do i=nC+1,nO
do ja=1,nS
do ij=1,nOOs
do a=nO+1,nBas-nR
ija = ija + 1
H(1+ija,1+ija) = eHF(i) - Om(ja)
H(1+ija,1+ija) = - eHF(i) + Om2s(ij)
end do
end do
do ij=1,nOOt
do a=nO+1,nBas-nR
ija = ija + 1
H(1+ija,1+ija) = - eHF(i) + Om2t(ij)
end do
end do
@ -317,12 +352,22 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!-------------!
ija = 0
do i=nC+1,nO
do ja=1,nS
do ij=1,nOOs
do a=nO+1,nBas-nR
ija = ija + 1
H(1 ,1+ija) = sqrt(2d0)*rho(p,i,ja)
H(1+ija,1 ) = sqrt(2d0)*rho(p,i,ja)
H(1 ,1+ija) = rho2s(p,a,ij)
H(1+ija,1 ) = rho2s(p,a,ij)
end do
end do
do ij=1,nOOt
do a=nO+1,nBas-nR
ija = ija + 1
H(1 ,1+ija) = rho2t(p,a,ij)
H(1+ija,1 ) = rho2t(p,a,ij)
end do
end do
@ -332,11 +377,20 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!-------------!
iab = 0
do ia=1,nS
do b=nO+1,nBas-nR
do ab=1,nVVs
do i=nC+1,nO
iab = iab + 1
H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + Om(ia)
H(1+n2h1p+iab,1+n2h1p+iab) = - eHF(i) + Om1s(ab)
end do
end do
do ab=1,nVVt
do i=nC+1,nO
iab = iab + 1
H(1+n2h1p+iab,1+n2h1p+iab) = - eHF(i) + Om2s(ab)
end do
end do
@ -346,19 +400,29 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!-------------!
iab = 0
do ia=1,nS
do b=nO+1,nBas-nR
do ab=1,nVVs
do i=nC+1,nO
iab = iab + 1
H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho(p,b,ia)
H(1+n2h1p+iab,1 ) = sqrt(2d0)*rho(p,b,ia)
H(1 ,1+n2h1p+iab) = rho1s(p,i,ab)
H(1+n2h1p+iab,1 ) = rho1s(p,i,ab)
end do
end do
do ab=1,nVVt
do i=nC+1,nO
iab = iab + 1
H(1 ,1+n2h1p+iab) = rho1t(p,i,ab)
H(1+n2h1p+iab,1 ) = rho1t(p,i,ab)
end do
end do
! Memory deallocation
deallocate(Om,Aph,Bph,XpY,XmY,rho)
deallocate(rho1s,rho2s,rho1t,rho2t)
call wall_time(end_timing)
@ -375,7 +439,7 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
call wall_time(start_timing)
call diagonalize_matrix(nH,H,eGW)
call diagonalize_matrix(nH,H,eGT)
call wall_time(end_timing)
@ -397,17 +461,17 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!--------------!
write(*,*)'-------------------------------------------'
write(*,'(1X,A32,I3,A8)')'| G0W0 energies (eV) for orbital',p,' |'
write(*,'(1X,A32,I3,A8)')'| G0T0pp energies (eV) for orbital',p,' |'
write(*,*)'-------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
'|','#','|','e_QP','|','Z','|'
write(*,*)'-------------------------------------------'
do s=1,nH
if(eGW(s) < eF .and. eGW(s) > eF - window) then
if(eGT(s) < eF .and. eGT(s) > eF - window) then
! if(Z(s) > cutoff1) then
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
'|',s,'|',eGT(s)*HaToeV,'|',Z(s),'|'
end if
end do
@ -416,63 +480,63 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
if(verbose) then
if(TDA_W) then
if(TDA_T) then
! TDA printing format
do s=1,nH
if(eGW(s) < eF .and. eGW(s) > eF - window) then
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Configuration ',' Coefficient ',' Weight '
write(*,*)'-------------------------------------------------------------'
if(p <= nO) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
if(p > nO) &
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',H(1,s),H(1,s)**2
ija = 0
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2
end do
end do
end do
iab = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
end do
end do
end do
! do s=1,nH
!
! if(eGT(s) < eF .and. eGT(s) > eF - window) then
!
! write(*,*)'-------------------------------------------------------------'
! write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
! 'Orbital',p,' and #',s,':','e_QP = ',eGT(s)*HaToeV,' eV and Z = ',Z(s)
! write(*,*)'-------------------------------------------------------------'
! write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
! ' Configuration ',' Coefficient ',' Weight '
! write(*,*)'-------------------------------------------------------------'
!
! if(p <= nO) &
! write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
! ' (',p,') ',H(1,s),H(1,s)**2
! if(p > nO) &
! write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
! ' (',p,') ',H(1,s),H(1,s)**2
!
! ija = 0
! do i=nC+1,nO
! do j=nC+1,nO
! do a=nO+1,nBas-nR
! ija = ija + 1
!
! if(abs(H(1+ija,s)) > cutoff2) &
! write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
! ' (',i,',',j,') -> (',a,') ',H(1+ija,s),H(1+ija,s)**2
!
! end do
! end do
! end do
!
! iab = 0
! do i=nC+1,nO
! do a=nO+1,nBas-nR
! do b=nO+1,nBas-nR
! iab = iab + 1
!
! if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
! write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
! ' (',i,') -> (',a,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
!
! end do
! end do
! end do
write(*,*)'-------------------------------------------------------------'
write(*,*)
! write(*,*)'-------------------------------------------------------------'
! write(*,*)
end if
! end if
end do
! end do
else
@ -480,14 +544,14 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do s=1,nH
if(eGW(s) < eF .and. eGW(s) > eF - window) then
if(eGT(s) < eF .and. eGT(s) > eF - window) then
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
'Orbital',p,' and #',s,':','e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
'Orbital',p,' and #',s,':','e_QP = ',eGT(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'-------------------------------------------------------------'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Conf. (p,ia) ',' Coefficient ',' Weight '
' Conf. (i,ab) or (a,ij) ',' Coefficient ',' Weight '
write(*,*)'-------------------------------------------------------------'
if(p <= nO) &
@ -498,25 +562,25 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
' (',p,') ',H(1,s),H(1,s)**2
ija = 0
do i=nC+1,nO
do ja=1,nS
do ij=1,nOO
do a=nO+1,nBas-nR
ija = ija + 1
if(abs(H(1+ija,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
' (',i,',',ja,') ',H(1+ija,s),H(1+ija,s)**2
' (',a,',',ij,') ',H(1+ija,s),H(1+ija,s)**2
end do
end do
iab = 0
do ia=1,nS
do b=nO+1,nBas-nR
do ab=1,nVV
do i=nC+1,nO
iab = iab + 1
if(abs(H(1+n2h1p+iab,s)) > cutoff2) &
write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
' (',ia,',',b,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
' (',i,',',ab,') ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
end do
end do
@ -534,4 +598,6 @@ subroutine ufG0T0pp(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do
deallocate(H,eGT,Z)
end subroutine

2
src/GW/GW_QP_graph.f90
View File

@ -58,7 +58,6 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eOld,eGW,Z)
dSigC = GW_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,eOld,Om,rho)
f = w - eHF(p) - SigC
df = 1d0/(1d0 - dSigC)
w = w - df*f
end do
@ -78,6 +77,7 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eOld,eGW,Z)
end if
end do
write(*,*)'-----------------------------------------------------'
write(*,*)

10
src/GW/RGW.f90
View File

@ -44,11 +44,11 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF,thre
double precision,intent(in) :: ENuc
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)

2
src/HF/print_RHF.f90
View File

@ -27,7 +27,7 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
double precision :: Gap
double precision :: S,S2
logical :: dump_orb = .true.
logical :: dump_orb = .false.
! HOMO and LUMO

4
src/LR/ppLR.f90
View File

@ -1,6 +1,6 @@
subroutine ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
! Compute the pp channel of the linear response: see Scuseria et al. JCP 139, 104113 (2013)
! Solve the pp-RPA linear eigenvalue problem
implicit none
include 'parameters.h'
@ -69,6 +69,8 @@ subroutine ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
M( 1:nVV ,nVV+1:nOO+nVV) = - Bpp(1:nVV,1:nOO)
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(Bpp(1:nVV,1:nOO))
! call matout(nOO,nOO,Dpp)
! Diagonalize the p-p matrix
if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV,M,Om,Z)

8
src/MP/RMP.f90
View File

@ -14,10 +14,10 @@ subroutine RMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
logical,intent(in) :: regularize
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)

10
src/RPA/RRPA.f90
View File

@ -21,11 +21,11 @@ subroutine RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_ker
logical,intent(in) :: singlet
logical,intent(in) :: triplet
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)

32
src/RPA/ppRRPA.f90
View File

@ -1,4 +1,4 @@
subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,ERI,dipole_int,e)
subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform ppRPA calculation
@ -19,8 +19,8 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E
integer,intent(in) :: nV
integer,intent(in) :: nR
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
@ -71,8 +71,8 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,e,ERI,Cpp)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,e,ERI,Dpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eHF,ERI,Cpp)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin))
@ -103,8 +103,8 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,e,ERI,Cpp)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,e,ERI,Dpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eHF,ERI,Cpp)
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA(ispin))
@ -121,10 +121,10 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRRPA correlation energy (singlet) = ',EcRPA(1),'au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRRPA correlation energy (triplet) = ',EcRPA(2),'au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRRPA correlation energy = ',sum(EcRPA),'au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRRPA total energy = ',ENuc + EHF + sum(EcRPA),'au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRPA@RHF correlation energy (singlet) = ',EcRPA(1),'au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRPA@RHF correlation energy (triplet) = ',EcRPA(2),'au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRPA@RHF correlation energy = ',sum(EcRPA),'au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppRPA@RHF total energy = ',ENuc + ERHF + sum(EcRPA),'au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -137,14 +137,14 @@ subroutine ppRRPA(dotest,TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,EHF,E
write(*,*) '--------------------------------------------------------'
write(*,*)
call ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ERI,e,EcRPA)
call ppACFDT(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ERI,eHF,EcRPA)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRRPA correlation energy (singlet) = ',EcRPA(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRRPA correlation energy (triplet) = ',EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRRPA correlation energy = ',EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRRPA total energy = ',ENuc + EHF + EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA@RHF correlation energy (singlet) = ',EcRPA(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA@RHF correlation energy (triplet) = ',EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA@RHF correlation energy = ',EcRPA(1) + EcRPA(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@ppRPA@RHF total energy = ',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

42
src/RPA/sort_ppRPA.f90
View File

@ -41,19 +41,17 @@ subroutine sort_ppRPA(nOO,nVV,Om,Z,Om1,X1,Y1,Om2,X2,Y2)
! Memory allocation
allocate(M(nOO+nVV,nOO+nVV), &
Z1(nOO+nVV,nVV),Z2(nOO+nVV,nOO), &
order1(nVV),order2(nOO))
allocate(M(nOO+nVV,nOO+nVV),Z1(nOO+nVV,nVV),Z2(nOO+nVV,nOO),order1(nVV),order2(nOO))
! Initializatiom
Om1(:) = 0d0
X1(:,:) = 0d0
Y1(:,:) = 0d0
Om1(:) = 0d0
X1(:,:) = 0d0
Y1(:,:) = 0d0
Om2(:) = 0d0
X2(:,:) = 0d0
Y2(:,:) = 0d0
Om2(:) = 0d0
X2(:,:) = 0d0
Y2(:,:) = 0d0
! Compute metric
@ -90,9 +88,8 @@ subroutine sort_ppRPA(nOO,nVV,Om,Z,Om1,X1,Y1,Om2,X2,Y2)
end do
if(minval(Om1(:)) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!')
if(maxval(Om2(:)) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!')
if(minval(Om1) < 0d0 .or. ab /= nVV) call print_warning('You may have instabilities in pp-RPA!!')
if(maxval(Om2) > 0d0 .or. ij /= nOO) call print_warning('You may have instabilities in pp-RPA!!')
if(nVV > 0) then
@ -100,8 +97,8 @@ subroutine sort_ppRPA(nOO,nVV,Om,Z,Om1,X1,Y1,Om2,X2,Y2)
order1(ab) = ab
end do
call quick_sort(Om1(:),order1(:),nVV)
call set_order(Z1(:,:),order1(:),nOO+nVV,nVV)
call quick_sort(Om1,order1,nVV)
call set_order(Z1,order1,nOO+nVV,nVV)
end if
@ -111,8 +108,8 @@ subroutine sort_ppRPA(nOO,nVV,Om,Z,Om1,X1,Y1,Om2,X2,Y2)
order2(ij) = ij
end do
call quick_sort(Om2(:),order2(:),nOO)
call set_order(Z2(:,:),order2(:),nOO+nVV,nOO)
call quick_sort(Om2,order2,nOO)
call set_order(Z2,order2,nOO+nVV,nOO)
end if
@ -205,21 +202,24 @@ subroutine sort_ppRPA(nOO,nVV,Om,Z,Om1,X1,Y1,Om2,X2,Y2)
if(nVV > 0) call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0, M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV)
if(nVV > 0) call dgemm ('T', 'N', nVV , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV)
!S1 = + matmul(transpose(Z1),matmul(M,Z1))
if(nOO > 0) call dgemm ('N', 'N', nOO+nVV, nOO, nOO+nVV, 1d0, M, nOO+nVV, -1d0*Z2, nOO+nVV, 0d0, tmp2, nOO+nVV)
if(nOO > 0) call dgemm ('T', 'N', nOO , nOO, nOO+nVV, 1d0, Z2, nOO+nVV, tmp2, nOO+nVV, 0d0, S2, nOO)
! S2 = - matmul(transpose(Z2),matmul(M,Z2))
if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
! S1 = + matmul(transpose(Z1),matmul(M,Z1))
! S2 = - matmul(transpose(Z2),matmul(M,Z2))
if(nVV > 0) call orthogonalization_matrix(nVV,S1,O1)
if(nOO > 0) call orthogonalization_matrix(nOO,S2,O2)
!Z1 = matmul(Z1,O1)
if(nVV > 0) call dgemm ('N', 'N', nOO+nVV,nVV,nVV, 1d0, Z1, nOO+nVV, O1, nVV,0d0, tmp1, nOO+nVV)
Z1 = tmp1
if(nOO > 0) call dgemm ('N', 'N', nOO+nVV,nOO,nOO, 1d0, Z2, nOO+nVV, O2, nOO,0d0, tmp2, nOO+nVV)
Z2 = tmp2
! Z1 = matmul(Z1,O1)
! Z2 = matmul(Z2,O2)
! Define submatrices X1, Y1, X2, & Y2
X1(1:nVV,1:nVV) = + Z1( 1: nVV,1:nVV)

3
src/utils/wrap_lapack.f90
View File

@ -178,6 +178,7 @@ subroutine linear_solve(N,A,b,x,rcond)
! Find optimal size for temporary arrays
allocate(work(1))
allocate(AF(N,N),ipiv(N),iwork(N))
lwork = -1
call dsysvx('N','U',N,1,A,N,AF,N,ipiv,b,N,x,N,rcond,ferr,berr,work,lwork,iwork,info)
@ -185,7 +186,7 @@ subroutine linear_solve(N,A,b,x,rcond)
deallocate(work)
allocate(AF(N,N),ipiv(N),work(lwork),iwork(N))
allocate(work(lwork))
call dsysvx('N','U',N,1,A,N,AF,N,ipiv,b,N,x,N,rcond,ferr,berr,work,lwork,iwork,info)