mirror of https://gitlab.com/scemama/qmcchem.git
22 lines
365 B
Fortran
22 lines
365 B
Fortran
BEGIN_PROVIDER [ real, mo_value_p, (mo_tot_num) ]
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Values of the molecular orbitals
|
|
END_DOC
|
|
|
|
integer :: i, j, k
|
|
|
|
do j=1,mo_num
|
|
mo_value_p(j) = 0.
|
|
enddo
|
|
do k=1,ao_num
|
|
do j=1,mo_num
|
|
mo_value_p(j) = mo_value_p(j)+mo_coef_transp(j,k)*ao_value_p(k)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|