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dipole UHF OK

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This commit is contained in:
Pierre-Francois Loos 2020-10-04 12:40:44 +02:00
parent 5a3c224513
commit 563aff8286
7 changed files with 31 additions and 13 deletions
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2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF MOM
T F F
F T F
# MP2* MP3 MP2-F12
F F F
# CCD CCSD CCSD(T)

10
src/HF/RHF.f90
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@ -1,4 +1,4 @@
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)
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
@ -29,7 +29,12 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,Enuc,nBas,nO,S,T
integer :: nSCF
integer :: nBasSq
integer :: n_diis
double precision :: ET,EV,EJ,EK
double precision :: ET
double precision :: EV
double precision :: EJ
double precision :: EK
double precision :: dipole(ncart)
double precision :: Conv
double precision :: Gap
double precision :: rcond
@ -43,7 +48,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,Enuc,nBas,nO,S,T
double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:)
double precision,allocatable :: ON(:)
double precision :: dipole(ncart)
! Output variables

13
src/HF/UHF.f90
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@ -1,4 +1,4 @@
subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUHF,e,c,P)
subroutine UHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P)
! Perform unrestricted Hartree-Fock calculation
@ -13,6 +13,11 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
double precision,intent(in) :: thresh
integer,intent(in) :: nBas
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc
integer,intent(in) :: nO(nspin)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
@ -20,7 +25,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
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) :: ENuc
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -33,6 +38,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
double precision :: EV(nspin)
double precision :: EJ(nsp)
double precision :: Ex(nspin)
double precision :: dipole(ncart)
double precision,allocatable :: cp(:,:,:)
double precision,allocatable :: J(:,:,:)
@ -233,6 +239,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,EUH
! Compute final UHF energy
call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
end subroutine UHF

2
src/HF/dipole_moment.f90
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@ -44,7 +44,7 @@ subroutine dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
do mu=1,nBas
do nu=1,nBas
dipole(ixyz) = dipole(ixyz) - P(mu,nu)*dipole_int(mu,nu,ixyz)
dipole(ixyz) = dipole(ixyz) - P(mu,nu)*dipole_int(mu,nu,ixyz)
enddo
enddo

6
src/HF/print_RHF.f90
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@ -55,9 +55,9 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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(*,'(A35)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------'
write(*,*)

8
src/HF/print_UHF.f90
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@ -1,4 +1,4 @@
subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
! Print one- and two-electron energies and other stuff for UHF calculation
@ -16,7 +16,9 @@ subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
double precision,intent(in) :: EJ(nsp)
double precision,intent(in) :: Ex(nspin)
double precision,intent(in) :: EUHF
double precision,intent(in) :: dipole(ncart)
integer :: ixyz
integer :: i,j
integer :: ispin
double precision :: HOMO(nspin)
@ -93,6 +95,10 @@ subroutine print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
write(*,'(A40,F13.6)') ' <S**2> (exact) :',S2_exact
write(*,'(A40,F13.6)') ' <S**2> :',S2
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
! Print results

3
src/QuAcK/QuAcK.f90
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@ -292,7 +292,8 @@ program QuAcK
unrestricted = .true.
call cpu_time(start_HF)
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nBas,nO,S,T,V,Hc,ERI_AO,X,ENuc,EUHF,eHF,cHF,PHF)
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,EUHF,eHF,cHF,PHF)
call cpu_time(end_HF)
t_HF = end_HF - start_HF