mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-08-30 14:53:42 +02:00
22 lines
365 B
FortranFixed
22 lines
365 B
FortranFixed
|
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
|
||
|
|
||
|
|