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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00
This commit is contained in:
Pierre-Francois Loos 2019-10-05 23:09:20 +02:00
parent 883a07db16
commit 923d1a8bd6
5 changed files with 125 additions and 17 deletions

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@ -2,4 +2,4 @@
2 2 2 0 0
# Znuc x y z
Li 0. 0. 0.
H 0. 0. 3.9
H 0. 0. 3.015

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@ -7,7 +7,7 @@ program QuAcK
logical :: doRHF,doUHF,doMOM
logical :: doMP2,doMP3,doMP2F12
logical :: doCCD,doCCSD,doCCSDT
logical :: doCIS,doTDHF,doADC
logical :: doCIS,doTDHF,doppRPA,doADC
logical :: doGF2,doGF3
logical :: doG0W0,doevGW,doqsGW
logical :: doMCMP2,doMinMCMP2
@ -43,6 +43,7 @@ program QuAcK
double precision :: start_CCSD ,end_CCSD ,t_CCSD
double precision :: start_CIS ,end_CIS ,t_CIS
double precision :: start_TDHF ,end_TDHF ,t_TDHF
double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
double precision :: start_ADC ,end_ADC ,t_ADC
double precision :: start_GF2 ,end_GF2 ,t_GF2
double precision :: start_GF3 ,end_GF3 ,t_GF3
@ -104,7 +105,7 @@ program QuAcK
call read_methods(doRHF,doUHF,doMOM, &
doMP2,doMP3,doMP2F12, &
doCCD,doCCSD,doCCSDT, &
doCIS,doTDHF,doADC, &
doCIS,doTDHF,doppRPA,doADC, &
doGF2,doGF3, &
doG0W0,doevGW,doqsGW, &
doMCMP2)
@ -400,6 +401,22 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Compute pp-RPA excitations
!------------------------------------------------------------------------
if(doppRPA) then
call cpu_time(start_ppRPA)
call ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO_basis,eHF)
call cpu_time(end_ppRPA)
t_ppRPA = end_ppRPA - start_ppRPA
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_ppRPA,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute ADC excitations
!------------------------------------------------------------------------

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@ -70,12 +70,6 @@ subroutine TDHF(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('TDHF ',ispin,nS,Omega(:,ispin))
call linear_response_ph(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin))
call print_excitation('p-h TDHF ',ispin,nS,Omega(:,ispin))
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
endif
! Triplet manifold

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@ -1,4 +1,4 @@
subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho,Ec_ppRPA)
! Compute the p-p channel of the linear response
@ -25,10 +25,11 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
double precision,allocatable :: D(:,:)
double precision,allocatable :: M(:,:)
double precision,allocatable :: w(:)
double precision :: Ec_ppRPA
! Output variables
double precision,intent(out) :: Ec_ppRPA
! Useful quantities
nOO = nO*nO
@ -60,11 +61,11 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
! Off-diagonal blocks
M(1:nOO,nOO+1:nOO+nVV) = +transpose(B(1:nVV,1:nOO))
M(nOO+1:nOO+nVV,1:nOO) = - B(1:nVV,1:nOO)
M( 1:nVV ,nVV+1:nOO+nVV) = - B(1:nVV,1:nOO)
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(B(1:nVV,1:nOO))
print*, 'pp-RPA matrix'
call matout(nOO+nVV,nOO+nVV,M(:,:))
! print*, 'pp-RPA matrix'
! call matout(nOO+nVV,nOO+nVV,M(:,:))
! Diagonalize the p-h matrix
@ -78,11 +79,11 @@ subroutine linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho)
! call matout(nS,nS,XpY)
print*,'pp-RPA excitation energies'
call matout(2*nS,1,w)
call matout(nOO+nVV,1,w)
! Compute the RPA correlation energy
Ec_ppRPA = 0.5d0*(sum(abs(w)) - trace_matrix(nVV,C) - trace_matrix(nOO,D))
Ec_ppRPA = 0.5d0*(sum(abs(w(:))) - trace_matrix(nVV,C(:,:)) - trace_matrix(nOO,D(:,:)))
print*,'Ec(pp-RPA) = ',Ec_ppRPA

96
src/QuAcK/ppRPA.f90 Normal file
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@ -0,0 +1,96 @@
subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,e)
! Perform pp-RPA calculation
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
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) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
logical :: dRPA
logical :: TDA
logical :: BSE
integer :: ispin
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision :: rho
double precision :: Ec_ppRPA(nspin)
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Time-dependent Hartree-Fock calculation |'
write(*,*)'************************************************'
write(*,*)
! Initialization
Ec_ppRPA(:) = 0d0
! Switch on exchange for TDHF
dRPA = .false.
! Switch off Tamm-Dancoff approximation for TDHF
TDA = .false.
! Switch off Bethe-Salpeter equation for TDHF
BSE = .false.
! Memory allocation
allocate(Omega(nS,nspin),XpY(nS,nS,nspin))
! Singlet manifold
if(singlet_manifold) then
ispin = 1
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
Ec_ppRPA)
! call print_excitation('pp-RPA ',ispin,nS,Omega(:,ispin))
endif
! Triplet manifold
if(triplet_manifold) then
ispin = 2
call linear_response_pp(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI,rho, &
Ec_ppRPA)
! call print_excitation('pp-RPA ',ispin,nS,Omega(:,ispin))
endif
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy (singlet) =',Ec_ppRPA(1)
write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy (triplet) =',Ec_ppRPA(2)
write(*,'(2X,A40,F15.6)') 'pp-RPA correlation energy =',Ec_ppRPA(1) + Ec_ppRPA(2)
write(*,'(2X,A40,F15.6)') 'pp-RPA total energy =',ENuc + ERHF + Ec_ppRPA(1) + Ec_ppRPA(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine ppRPA