From a9d23e88f8cc83f4f6221deb94c315506a31ebda Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 6 May 2021 13:34:16 +0200 Subject: [PATCH] Add providers for trexio --- src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f | 40 ++++++++++++++++++++++ 1 file changed, 40 insertions(+) diff --git a/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f b/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f index 179b33ed..f4c1012d 100644 --- a/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f +++ b/src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f @@ -26,3 +26,43 @@ BEGIN_PROVIDER [double precision, mo_pseudo_integrals, (mo_num,mo_num)] END_PROVIDER +BEGIN_PROVIDER [double precision, mo_pseudo_integrals_local, (mo_num,mo_num)] + implicit none + BEGIN_DOC + ! Pseudopotential integrals in |MO| basis + END_DOC + + if (do_pseudo) then + call ao_to_mo( & + ao_pseudo_integrals_local, & + size(ao_pseudo_integrals_local,1), & + mo_pseudo_integrals_local, & + size(mo_pseudo_integrals_local,1) & + ) + else + mo_pseudo_integrals_local = 0.d0 + endif + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, mo_pseudo_integrals_non_local, (mo_num,mo_num)] + implicit none + BEGIN_DOC + ! Pseudopotential integrals in |MO| basis + END_DOC + + if (do_pseudo) then + call ao_to_mo( & + ao_pseudo_integrals_non_local, & + size(ao_pseudo_integrals_non_local,1), & + mo_pseudo_integrals_non_local, & + size(mo_pseudo_integrals_non_local,1) & + ) + else + mo_pseudo_integrals_non_local = 0.d0 + endif + +END_PROVIDER + +