mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-04 02:48:24 +01:00
31 lines
1.5 KiB
Fortran
31 lines
1.5 KiB
Fortran
|
BEGIN_PROVIDER [double precision, mo_deriv_1_x , (mo_num,mo_num)]
|
||
|
&BEGIN_PROVIDER [double precision, mo_deriv_1_y , (mo_num,mo_num)]
|
||
|
&BEGIN_PROVIDER [double precision, mo_deriv_1_z , (mo_num,mo_num)]
|
||
|
BEGIN_DOC
|
||
|
! array of the integrals of MO_i * d/dx MO_j
|
||
|
! array of the integrals of MO_i * d/dy MO_j
|
||
|
! array of the integrals of MO_i * d/dz MO_j
|
||
|
END_DOC
|
||
|
implicit none
|
||
|
|
||
|
call ao_to_mo( &
|
||
|
ao_deriv_1_x, &
|
||
|
size(ao_deriv_1_x,1), &
|
||
|
mo_deriv_1_x, &
|
||
|
size(mo_deriv_1_x,1) &
|
||
|
)
|
||
|
call ao_to_mo( &
|
||
|
ao_deriv_1_y, &
|
||
|
size(ao_deriv_1_y,1), &
|
||
|
mo_deriv_1_y, &
|
||
|
size(mo_deriv_1_y,1) &
|
||
|
)
|
||
|
call ao_to_mo( &
|
||
|
ao_deriv_1_z, &
|
||
|
size(ao_deriv_1_z,1), &
|
||
|
mo_deriv_1_z, &
|
||
|
size(mo_deriv_1_z,1) &
|
||
|
)
|
||
|
|
||
|
END_PROVIDER
|