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noL_0e in tc-scf

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This commit is contained in:
Abdallah Ammar 2023-09-23 11:26:25 +02:00
parent ede0bf7152
commit 03754f1d5f
2 changed files with 9 additions and 10 deletions
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7
src/tc_scf/fock_three_hermit.irp.f
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@ -95,7 +95,12 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf]
if(.not. three_body_h_tc) then if(.not. three_body_h_tc) then
diag_three_elem_hf = 0.d0 if(noL_standard) then
PROVIDE noL_0e
diag_three_elem_hf = noL_0e
else
diag_three_elem_hf = 0.d0
endif
else else

12
src/tc_scf/rh_tcscf_diis.irp.f
View File

@ -71,10 +71,7 @@ subroutine rh_tcscf_diis()
etc_tot = TC_HF_energy etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0 etc_3e = diag_three_elem_hf
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
!tc_grad = grad_non_hermit !tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo)) er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save) e_delta = dabs(etc_tot - e_save)
@ -202,10 +199,7 @@ subroutine rh_tcscf_diis()
etc_tot = TC_HF_energy etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0 etc_3e = diag_three_elem_hf
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
!tc_grad = grad_non_hermit !tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo)) er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save) e_delta = dabs(etc_tot - e_save)
@ -245,7 +239,7 @@ subroutine rh_tcscf_diis()
write(json_unit, json_real_fmt) ' delta Energy ', e_delta write(json_unit, json_real_fmt) ' delta Energy ', e_delta
write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS
write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf
write(json_unit, json_real_fmt) ' DIIS ', dim_DIIS write(json_unit, json_int_fmt) ' DIIS ', dim_DIIS
write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0 write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
call unlock_io call unlock_io