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free two (3xN_gridxMOxMO) tables in TC-CIPSI

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Abdallah Ammar 2023-06-08 15:59:14 +02:00
parent 374a88bc62
commit ee06ddf85e
1 changed files with 7 additions and 2 deletions
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9
src/fci_tc_bi/fci_tc_bi_ortho.irp.f
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@ -63,7 +63,9 @@ subroutine run_cipsi_tc
call provide_all_three_ints_bi_ortho() call provide_all_three_ints_bi_ortho()
endif endif
endif endif
! ---
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
write(json_unit,json_array_open_fmt) 'fci_tc' write(json_unit,json_array_open_fmt) 'fci_tc'
if (do_pt2) then if (do_pt2) then
@ -78,13 +80,16 @@ subroutine run_cipsi_tc
call json_close call json_close
else else
PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks 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(elec_alpha_num+elec_beta_num.ge.3)then
if(three_body_h_tc)then if(three_body_h_tc)then
call provide_all_three_ints_bi_ortho call provide_all_three_ints_bi_ortho
endif endif
endif endif
! ---
FREE int2_grad1_u12_bimo_transp int2_grad1_u12_ao_transp
call run_slave_cipsi call run_slave_cipsi