LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-13 08:05:17 +02:00
Code Releases Activity

free two (3xN_gridxMOxMO) tables in TC-CIPSI

Browse Source
This commit is contained in:
Abdallah Ammar 2023-06-08 15:59:14 +02:00
parent 374a88bc62
commit ee06ddf85e
1 changed files with 7 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
src/fci_tc_bi/fci_tc_bi_ortho.irp.f
View File

@ -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