From eb5cb4a32215a130fe39270c1996d3a07bb544ad Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Thu, 14 May 2020 13:15:33 -0500 Subject: [PATCH 1/4] Update EZFIO.cfg --- src/nuclei/EZFIO.cfg | 1 + 1 file changed, 1 insertion(+) diff --git a/src/nuclei/EZFIO.cfg b/src/nuclei/EZFIO.cfg index a700d9b2..8d386c5f 100644 --- a/src/nuclei/EZFIO.cfg +++ b/src/nuclei/EZFIO.cfg @@ -48,6 +48,7 @@ default: None doc: Number of k-points type: integer interface: ezfio, provider +default: 1 [kpt_pair_num] doc: Number of k-point pairs From 9043ec7eaefe9d9143d278e75d9144166c560808 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Thu, 28 May 2020 11:37:13 -0500 Subject: [PATCH 2/4] add ocaml interface to nuclei/kpt_num --- src/nuclei/EZFIO.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nuclei/EZFIO.cfg b/src/nuclei/EZFIO.cfg index 8d386c5f..b4599b72 100644 --- a/src/nuclei/EZFIO.cfg +++ b/src/nuclei/EZFIO.cfg @@ -47,7 +47,7 @@ default: None [kpt_num] doc: Number of k-points type: integer -interface: ezfio, provider +interface: ezfio, provider, ocaml default: 1 [kpt_pair_num] From 1ecf741b17d380cf23fd42efc64f6d85e00b26fe Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Thu, 28 May 2020 14:44:27 -0500 Subject: [PATCH 3/4] always deinit mo map 2 --- src/mo_two_e_ints/mo_bi_integrals.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f index aeef6ff6..0aa5a121 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -1462,9 +1462,9 @@ subroutine clear_mo_map ! Frees the memory of the MO map END_DOC call map_deinit(mo_integrals_map) - if (is_complex) then + !if (is_complex) then call map_deinit(mo_integrals_map_2) - endif + !endif FREE mo_integrals_map mo_two_e_integrals_jj mo_two_e_integrals_jj_anti FREE mo_two_e_integrals_jj_exchange mo_two_e_integrals_in_map end From 20eb52b2b0cd2645b17ca63637a435bfe13e9a48 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Thu, 28 May 2020 17:57:34 -0500 Subject: [PATCH 4/4] cleanup and add FREE mo_integrals_map_2 --- src/mo_two_e_ints/mo_bi_integrals.irp.f | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f index 0aa5a121..21422ba3 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -1462,10 +1462,8 @@ subroutine clear_mo_map ! Frees the memory of the MO map END_DOC call map_deinit(mo_integrals_map) - !if (is_complex) then - call map_deinit(mo_integrals_map_2) - !endif - FREE mo_integrals_map mo_two_e_integrals_jj mo_two_e_integrals_jj_anti + call map_deinit(mo_integrals_map_2) + FREE mo_integrals_map mo_integrals_map_2 mo_two_e_integrals_jj mo_two_e_integrals_jj_anti FREE mo_two_e_integrals_jj_exchange mo_two_e_integrals_in_map end