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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-06 13:33:37 +01:00
qp2/src/mo_one_e_ints/spread_dipole_mo.irp.f
2019-01-25 11:39:31 +01:00

61 lines
2.9 KiB
Fortran

BEGIN_PROVIDER [double precision, mo_dipole_x , (mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, mo_dipole_y , (mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, mo_dipole_z , (mo_num,mo_num)]
BEGIN_DOC
! array of the integrals of MO_i * x MO_j
! array of the integrals of MO_i * y MO_j
! array of the integrals of MO_i * z MO_j
END_DOC
implicit none
call ao_to_mo( &
ao_dipole_x, &
size(ao_dipole_x,1), &
mo_dipole_x, &
size(mo_dipole_x,1) &
)
call ao_to_mo( &
ao_dipole_y, &
size(ao_dipole_y,1), &
mo_dipole_y, &
size(mo_dipole_y,1) &
)
call ao_to_mo( &
ao_dipole_z, &
size(ao_dipole_z,1), &
mo_dipole_z, &
size(mo_dipole_z,1) &
)
END_PROVIDER
BEGIN_PROVIDER [double precision, mo_spread_x , (mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, mo_spread_y , (mo_num,mo_num)]
&BEGIN_PROVIDER [double precision, mo_spread_z , (mo_num,mo_num)]
BEGIN_DOC
! array of the integrals of MO_i * x^2 MO_j
! array of the integrals of MO_i * y^2 MO_j
! array of the integrals of MO_i * z^2 MO_j
END_DOC
implicit none
call ao_to_mo( &
ao_spread_x, &
size(ao_spread_x,1), &
mo_spread_x, &
size(mo_spread_x,1) &
)
call ao_to_mo( &
ao_spread_y, &
size(ao_spread_y,1), &
mo_spread_y, &
size(mo_spread_y,1) &
)
call ao_to_mo( &
ao_spread_z, &
size(ao_spread_z,1), &
mo_spread_z, &
size(mo_spread_z,1) &
)
END_PROVIDER