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qp2/src/mo_one_e_ints/mo_one_e_ints.irp.f
2019-01-25 11:39:31 +01:00

27 lines
838 B
Fortran

BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC
! array of the mono electronic hamiltonian on the MOs basis :
! sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
END_DOC
print*,'Providing the mono electronic integrals'
IF (read_mo_one_e_integrals) THEN
call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals)
ELSE
mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals
IF (DO_PSEUDO) THEN
mo_one_e_integrals += mo_pseudo_integrals
ENDIF
ENDIF
IF (write_mo_one_e_integrals) THEN
call ezfio_set_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals)
print *, 'MO one-e integrals written to disk'
ENDIF
END_PROVIDER