HartreeFockGuide Module



Variables

Type Visibility Attributes Name Initial
real(kind=dp), public, allocatable :: U_matrix(:,:)

Functions

private pure function determinant(mat) result(det)

Evaluates the determinant of a Matrix M.

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(in) :: mat(:,:)

Return Value real(kind=dp)


Subroutines

public pure subroutine calc_det_ratio(nJ, nI, det_ratio)

Returns the ratio of weights of nJ / nI in the HF basis.

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nJ(nel)
integer, intent(in) :: nI(nel)
real(kind=dp), intent(out) :: det_ratio