mirror of
https://github.com/pfloos/quack
synced 2024-08-31 16:43:44 +02:00
27 lines
597 B
Fortran
27 lines
597 B
Fortran
|
subroutine Coulomb_matrix_MO_basis(nBas,c,P,G,J)
|
||
|
|
||
|
! Compute Coulomb matrix in the MO basis
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
integer,intent(in) :: nBas
|
||
|
double precision,intent(in) :: c(nBas,nBas),P(nBas,nBas)
|
||
|
double precision,intent(in) :: G(nBas,nBas,nBas,nBas)
|
||
|
|
||
|
! Output variables
|
||
|
|
||
|
double precision,intent(out) :: J(nBas,nBas)
|
||
|
|
||
|
! Compute Hartree Hamiltonian in the AO basis
|
||
|
|
||
|
call Coulomb_matrix_AO_basis(nBas,P,G,J)
|
||
|
|
||
|
! Transform Coulomb matrix in the MO basis
|
||
|
|
||
|
J = matmul(transpose(c),matmul(J,c))
|
||
|
|
||
|
end subroutine Coulomb_matrix_MO_basis
|