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Add providers for trexio

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This commit is contained in:
Anthony Scemama 2021-05-06 13:34:16 +02:00
parent d3699eed5a
commit a9d23e88f8
1 changed files with 40 additions and 0 deletions
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src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
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@ -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