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quack/src/AOtoMO/Coulomb_matrix_MO_basis.f90

27 lines
574 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