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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00
qp2/src/mol_properties/mo_deriv_1.irp.f
2023-03-11 22:31:57 +01:00

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