LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity

moved pseudo from h_core to v_e_n in order to make it clean for DFT

Browse Source
This commit is contained in:
Emmanuel Giner 2020-04-24 16:11:11 +02:00
parent 88031a9968
commit 4df9ebf4e0
3 changed files with 12 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/ao_one_e_ints/ao_one_e_ints.irp.f
View File

@ -11,9 +11,9 @@
ELSE ELSE
ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
IF (DO_PSEUDO) THEN ! IF (DO_PSEUDO) THEN
ao_one_e_integrals += ao_pseudo_integrals ! ao_one_e_integrals += ao_pseudo_integrals
ENDIF ! ENDIF
ENDIF ENDIF
DO j = 1, ao_num DO j = 1, ao_num

6
src/ao_one_e_ints/pot_ao_ints.irp.f
View File

@ -76,6 +76,12 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
endif endif
IF (DO_PSEUDO) THEN
ao_integrals_n_e += ao_pseudo_integrals
ENDIF
if (write_ao_integrals_n_e) then if (write_ao_integrals_n_e) then
call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e) call ezfio_set_ao_one_e_ints_ao_integrals_n_e(ao_integrals_n_e)
print *, 'AO N-e integrals written to disk' print *, 'AO N-e integrals written to disk'

6
src/mo_one_e_ints/mo_one_e_ints.irp.f
View File

@ -12,9 +12,9 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)]
ELSE ELSE
mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals
IF (DO_PSEUDO) THEN ! IF (DO_PSEUDO) THEN
mo_one_e_integrals += mo_pseudo_integrals ! mo_one_e_integrals += mo_pseudo_integrals
ENDIF ! ENDIF
ENDIF ENDIF