From 8f54963655e1c37d1ee6b8ef3e018387df4b6aa1 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 20 Nov 2024 18:26:27 +0100 Subject: [PATCH] moved ao_one_e_integrals_from_mo into mo_one_e_ints --- .../local/basis_correction/print_n2_related_stuff.irp.f | 1 + src/ao_one_e_ints/ao_one_e_ints.irp.f | 9 --------- src/mo_one_e_ints/ao_to_mo.irp.f | 9 +++++++++ 3 files changed, 10 insertions(+), 9 deletions(-) diff --git a/plugins/local/basis_correction/print_n2_related_stuff.irp.f b/plugins/local/basis_correction/print_n2_related_stuff.irp.f index 0967d16e..453694c7 100644 --- a/plugins/local/basis_correction/print_n2_related_stuff.irp.f +++ b/plugins/local/basis_correction/print_n2_related_stuff.irp.f @@ -14,4 +14,5 @@ subroutine routine implicit none print*,'average_extrapolated_on_top = ',average_extrapolated_on_top print*,'average_on_top = ',average_on_top + print*,'mu_average_prov = ',mu_average_prov end diff --git a/src/ao_one_e_ints/ao_one_e_ints.irp.f b/src/ao_one_e_ints/ao_one_e_ints.irp.f index 431a75fc..8ab9fe5f 100644 --- a/src/ao_one_e_ints/ao_one_e_ints.irp.f +++ b/src/ao_one_e_ints/ao_one_e_ints.irp.f @@ -46,12 +46,3 @@ BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_num)] 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 diff --git a/src/mo_one_e_ints/ao_to_mo.irp.f b/src/mo_one_e_ints/ao_to_mo.irp.f index a0d8caaa..7ebc4638 100644 --- a/src/mo_one_e_ints/ao_to_mo.irp.f +++ b/src/mo_one_e_ints/ao_to_mo.irp.f @@ -64,3 +64,12 @@ BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ] 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