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complex Hartree and exchange (does not work)

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This commit is contained in:
Loris Burth 2025-03-04 10:38:55 +01:00
parent 569cdc2164
commit 685b0c5824
3 changed files with 77 additions and 5 deletions
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36
src/AOtoMO/complex_Hartree_matrix_AO_basis.f90 Normal file
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@ -0,0 +1,36 @@
subroutine complex_Hartree_matrix_AO_basis(nBas,P,ERI,H)
! Compute Hartree matrix in the AO basis
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
complex*16,intent(in) :: P(nBas,nBas)
complex*16,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: mu,nu,la,si
! Output variables
complex*16,intent(out) :: H(nBas,nBas)
H(:,:) = cmplx(0.d0,0.d0,kind=8)
do si=1,nBas
do nu=1,nBas
do la=1,nBas
do mu=1,nBas
H(mu,nu) = H(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
end do
end do
end do
end do
end subroutine
! ---

39
src/AOtoMO/complex_exchange_matrix_AO_basis.f90 Normal file
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@ -0,0 +1,39 @@
subroutine complex_exchange_matrix_AO_basis(nBas,P,ERI,K)
! Compute exchange matrix in the AO basis
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
complex*16,intent(in) :: P(nBas,nBas)
complex*16,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: mu,nu,la,si
! Output variables
complex*16,intent(out) :: K(nBas,nBas)
K(:,:) = cmplx(0.d0,0.d0,kind=8)
do nu=1,nBas
do si=1,nBas
do la=1,nBas
do mu=1,nBas
K(mu,nu) = K(mu,nu) - P(la,si)*ERI(mu,la,si,nu)
end do
end do
end do
end do
end subroutine
! ---

7
src/HF/cRHF.f90
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@ -122,13 +122,10 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
! Build Fock matrix
call Hartree_matrix_AO_basis(nBas,P,ERI,J)
call exchange_matrix_AO_basis(nBas,P,ERI,K)
call complex_Hartree_matrix_AO_basis(nBas,P,ERI,J)
call complex_exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
write(*,*) "F"
write(*,*) F(1,2)
write(*,*) F(2,1)
! Check convergence