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dipole RHF OK

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This commit is contained in:
Pierre-Francois Loos 2020-10-04 09:36:03 +02:00
parent ac6b92d169
commit 5a3c224513
8 changed files with 108 additions and 23 deletions
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4
examples/molecule.CO
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 0 0
# Znuc x y z
C 0. 0. -1.24942055
O 0. 0. 0.89266692
C 0. 0. 0.0
O 0. 0. 2.132

1
include/parameters.h
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@ -15,6 +15,7 @@
double precision,parameter :: HaToeV = 27.21138602d0
double precision,parameter :: pmtoau = 0.0188973d0
double precision,parameter :: BoToAn = 0.529177249d0
double precision,parameter :: auToD = 2.5415802529d0
double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)

2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF MOM
F T F
T F F
# MP2* MP3 MP2-F12
F F F
# CCD CCSD CCSD(T)

22
src/HF/RHF.f90
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@ -1,18 +1,28 @@
subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,e,c,P)
subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,Enuc,nBas,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,e,c,P)
! Perform restricted Hartree-Fock calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: maxSCF,max_diis,guess_type
double precision,intent(in) :: thresh
integer,intent(in) :: nBas,nO
integer,intent(in) :: nBas
integer,intent(in) :: nO
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc
double precision,intent(in) :: S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas),X(nBas,nBas)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -33,6 +43,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:)
double precision,allocatable :: ON(:)
double precision :: dipole(ncart)
! Output variables
@ -181,6 +192,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
ERHF = ET + EV + EJ + EK
call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,ERHF)
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_RHF(nBas,nO,e,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
end subroutine RHF

53
src/HF/dipole_moment.f90 Normal file
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@ -0,0 +1,53 @@
subroutine dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
! Compute density matrix based on the occupation numbers
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nNuc
double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
integer :: ixyz
integer :: iNuc
integer :: mu,nu
! Output variables
double precision,intent(out) :: dipole(ncart)
! Initialization
dipole(:) = 0d0
! Loop over cartesian components
do ixyz=1,ncart
! Nuclear part
do iNuc=1,nNuc
dipole(ixyz) = dipole(ixyz) + ZNuc(iNuc)*rNuc(iNuc,ixyz)
end do
! Electronic part
do mu=1,nBas
do nu=1,nBas
dipole(ixyz) = dipole(ixyz) - P(mu,nu)*dipole_int(mu,nu,ixyz)
enddo
enddo
enddo
end subroutine dipole_moment

33
src/HF/print_RHF.f90
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@ -1,14 +1,29 @@
subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF)
subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
! Print one-electron energies and other stuff for G0W0
implicit none
include 'parameters.h'
integer,intent(in) :: nBas,nO
double precision,intent(in) :: eHF(nBas),cHF(nBas,nBas),ENuc,ET,EV,EJ,EK,ERHF
! Input variables
integer :: HOMO,LUMO
integer,intent(in) :: nBas
integer,intent(in) :: nO
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: ENuc
double precision,intent(in) :: ET
double precision,intent(in) :: EV
double precision,intent(in) :: EJ
double precision,intent(in) :: EK
double precision,intent(in) :: ERHF
double precision,intent(in) :: dipole(ncart)
! Local variables
integer :: ixyz
integer :: HOMO
integer :: LUMO
double precision :: Gap
! HOMO and LUMO
@ -36,9 +51,13 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF)
write(*,'(A32,1X,F16.10)') ' Nuclear repulsion = ',ENuc
write(*,'(A32,1X,F16.10)') ' Hartree-Fock energy = ',ERHF + ENuc
write(*,'(A50)') '-----------------------------------------'
write(*,'(A36,F13.6)') ' HF HOMO energy (eV) = ',eHF(HOMO)*HaToeV
write(*,'(A36,F13.6)') ' HF LUMO energy (eV) = ',eHF(LUMO)*HaToeV
write(*,'(A36,F13.6)') ' HF HOMO-LUMO gap (eV) = ',Gap*HaToeV
write(*,'(A36,F13.6)') ' HF HOMO energy (eV) = ',eHF(HOMO)*HaToeV
write(*,'(A36,F13.6)') ' HF LUMO energy (eV) = ',eHF(LUMO)*HaToeV
write(*,'(A36,F13.6)') ' HF HOMO-LUMO gap (eV) = ',Gap*HaToeV
write(*,'(A50)') '-----------------------------------------'
write(*,'(A36)') ' Dipole moment (Debye) '
write(*,'(4A10)') 'X','Y','Z','Tot.'
write(*,'(4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------'
write(*,*)

14
src/QuAcK/QuAcK.f90
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@ -235,7 +235,8 @@ program QuAcK
! Memory allocation for one- and two-electron integrals
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), &
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas))
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), &
dipole_int(nBas,nBas,ncart))
! Read integrals
@ -249,6 +250,7 @@ program QuAcK
call system('./GoQCaml')
call read_integrals(nBas,S,T,V,Hc,ERI_AO)
call read_dipole_integrals(nBas,dipole_int)
end if
@ -270,7 +272,8 @@ program QuAcK
if(doRHF) then
call cpu_time(start_HF)
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nBas,nO,S,T,V,Hc,ERI_AO,X,ENuc,ERHF,eHF,cHF,PHF)
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,ERHF,eHF,cHF,PHF)
call cpu_time(end_HF)
t_HF = end_HF - start_HF
@ -343,9 +346,8 @@ program QuAcK
! Read and transform dipole-related integrals
allocate(dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart))
call read_dipole_integrals(nBas,dipole_int_aa)
call read_dipole_integrals(nBas,dipole_int_bb)
dipole_int_aa(:,:,:) = dipole_int(:,:,:)
dipole_int_bb(:,:,:) = dipole_int(:,:,:)
do ixyz=1,ncart
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz))
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz))
@ -402,8 +404,6 @@ program QuAcK
! Read and transform dipole-related integrals
allocate(dipole_int(nBas,nBas,ncart))
call read_dipole_integrals(nBas,dipole_int)
do ixyz=1,ncart
call AOtoMO_transform(nBas,cHF,dipole_int(:,:,ixyz))
end do

2
src/RPA/print_transition_vectors.f90
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@ -108,7 +108,7 @@ subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,
end do
write(*,*)
print*,2d0*sum(X(:)**2 + Y(:)**2)
print*,'<S**2> = ',2d0*sum(X(:)**2 + Y(:)**2)
end do