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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-23 02:57:24 +02:00
qp2/src/ao_one_e_ints/ao_one_e_ints.irp.f

58 lines
1.6 KiB
Fortran

BEGIN_PROVIDER [ double precision, ao_one_e_integrals,(ao_num,ao_num)]
&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag,(ao_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC
! One-electron Hamiltonian in the |AO| basis.
END_DOC
IF (read_ao_one_e_integrals) THEN
call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
ELSE
ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
ENDIF
DO j = 1, ao_num
ao_one_e_integrals_diag(j) = ao_one_e_integrals(j,j)
ENDDO
IF (write_ao_one_e_integrals) THEN
call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
print *, 'AO one-e integrals written to disk'
ENDIF
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_num)]
implicit none
integer :: i,j,n,l
BEGIN_DOC
! One-electron Hamiltonian in the |AO| basis.
END_DOC
IF (read_ao_one_e_integrals) THEN
call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals_imag)
ELSE
print *, irp_here, ': Not yet implemented'
stop -1
ENDIF
IF (write_ao_one_e_integrals) THEN
call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals_imag)
print *, 'AO one-e integrals written to disk'
ENDIF
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_one_e_integrals_from_mo, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! Integrals of the one e hamiltonian obtained from the integrals on the MO basis
!
! WARNING : this is equal to ao_one_e_integrals only if the AO and MO basis have the same number of functions
END_DOC
call mo_to_ao(mo_one_e_integrals,mo_num,ao_one_e_integrals_from_mo,ao_num)
END_PROVIDER