From ee06ddf85e2b3fc83faa25515e80b262a2932aa7 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Thu, 8 Jun 2023 15:59:14 +0200 Subject: [PATCH] free two (3xN_gridxMOxMO) tables in TC-CIPSI --- src/fci_tc_bi/fci_tc_bi_ortho.irp.f | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/src/fci_tc_bi/fci_tc_bi_ortho.irp.f b/src/fci_tc_bi/fci_tc_bi_ortho.irp.f index f9bda058..3e6f229b 100644 --- a/src/fci_tc_bi/fci_tc_bi_ortho.irp.f +++ b/src/fci_tc_bi/fci_tc_bi_ortho.irp.f @@ -63,7 +63,9 @@ subroutine run_cipsi_tc call provide_all_three_ints_bi_ortho() endif endif - ! --- + + FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp + write(json_unit,json_array_open_fmt) 'fci_tc' if (do_pt2) then @@ -78,13 +80,16 @@ subroutine run_cipsi_tc call json_close else + PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks + if(elec_alpha_num+elec_beta_num.ge.3)then if(three_body_h_tc)then call provide_all_three_ints_bi_ortho endif endif - ! --- + + FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp call run_slave_cipsi