From e8dbceb4a8e97310ee0d7d5f42845fb36b701202 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Sat, 23 Sep 2023 10:24:51 +0200 Subject: [PATCH 1/4] minor modif --- src/non_h_ints_mu/tc_integ_num.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/non_h_ints_mu/tc_integ_num.irp.f b/src/non_h_ints_mu/tc_integ_num.irp.f index ee34f531..5a088331 100644 --- a/src/non_h_ints_mu/tc_integ_num.irp.f +++ b/src/non_h_ints_mu/tc_integ_num.irp.f @@ -47,7 +47,7 @@ call total_memory(mem) mem = max(1.d0, qp_max_mem - mem) n_double = mem * 1.d8 - n_blocks = min(n_double / (n_points_extra_final_grid * 4), 1.d0*n_points_final_grid) + n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid)) n_rest = int(mod(n_points_final_grid, n_blocks)) n_pass = int((n_points_final_grid - n_rest) / n_blocks) From ede0bf7152f514f2ac05eb7f162c61534f6f59eb Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Sat, 23 Sep 2023 10:30:38 +0200 Subject: [PATCH 2/4] minor modif --- src/tc_keywords/j1b_pen.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tc_keywords/j1b_pen.irp.f b/src/tc_keywords/j1b_pen.irp.f index 2d5e59a9..56bc63dc 100644 --- a/src/tc_keywords/j1b_pen.irp.f +++ b/src/tc_keywords/j1b_pen.irp.f @@ -91,7 +91,7 @@ print *, ' parameters for nuclei jastrow' print *, ' i, Z, j1b_pen, j1b_pen_coef' do i = 1, nucl_num - write(*,"(I4, 2x, 3(E15.7, 2X))"), i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i) + write(*,"(I4, 2x, 3(E15.7, 2X))") i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i) enddo END_PROVIDER From 03754f1d5f73072a9f28f4cc0268f6efa3b1ed5d Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Sat, 23 Sep 2023 11:26:25 +0200 Subject: [PATCH 3/4] noL_0e in tc-scf --- src/tc_scf/fock_three_hermit.irp.f | 7 ++++++- src/tc_scf/rh_tcscf_diis.irp.f | 12 +++--------- 2 files changed, 9 insertions(+), 10 deletions(-) diff --git a/src/tc_scf/fock_three_hermit.irp.f b/src/tc_scf/fock_three_hermit.irp.f index 6c132189..00d47fae 100644 --- a/src/tc_scf/fock_three_hermit.irp.f +++ b/src/tc_scf/fock_three_hermit.irp.f @@ -95,7 +95,12 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf] 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 diff --git a/src/tc_scf/rh_tcscf_diis.irp.f b/src/tc_scf/rh_tcscf_diis.irp.f index 0504373c..66fc83bd 100644 --- a/src/tc_scf/rh_tcscf_diis.irp.f +++ b/src/tc_scf/rh_tcscf_diis.irp.f @@ -71,10 +71,7 @@ subroutine rh_tcscf_diis() etc_tot = TC_HF_energy etc_1e = TC_HF_one_e_energy etc_2e = TC_HF_two_e_energy - etc_3e = 0.d0 - if(three_body_h_tc) then - etc_3e = diag_three_elem_hf - endif + etc_3e = diag_three_elem_hf !tc_grad = grad_non_hermit er_DIIS = maxval(abs(FQS_SQF_mo)) e_delta = dabs(etc_tot - e_save) @@ -202,10 +199,7 @@ subroutine rh_tcscf_diis() etc_tot = TC_HF_energy etc_1e = TC_HF_one_e_energy etc_2e = TC_HF_two_e_energy - etc_3e = 0.d0 - if(three_body_h_tc) then - etc_3e = diag_three_elem_hf - endif + etc_3e = diag_three_elem_hf !tc_grad = grad_non_hermit er_DIIS = maxval(abs(FQS_SQF_mo)) 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) ' DIIS error ', er_DIIS 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 call unlock_io From a3db8bb242c16f822d7a112b6c043be69c7abb21 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 18 Oct 2023 09:08:37 +0200 Subject: [PATCH 4/4] Fix ezfio save --- src/ao_two_e_ints/providers_ao_erf.irp.f | 2 +- src/ao_two_e_ints/routines_save_integrals_erf.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ao_two_e_ints/providers_ao_erf.irp.f b/src/ao_two_e_ints/providers_ao_erf.irp.f index 293df29f..ff8c31a2 100644 --- a/src/ao_two_e_ints/providers_ao_erf.irp.f +++ b/src/ao_two_e_ints/providers_ao_erf.irp.f @@ -90,7 +90,7 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_in_map ] if (write_ao_two_e_integrals_erf) then call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) - call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf("Read") + call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read') endif END_PROVIDER diff --git a/src/ao_two_e_ints/routines_save_integrals_erf.irp.f b/src/ao_two_e_ints/routines_save_integrals_erf.irp.f index 4b0cfad0..d980bc05 100644 --- a/src/ao_two_e_ints/routines_save_integrals_erf.irp.f +++ b/src/ao_two_e_ints/routines_save_integrals_erf.irp.f @@ -4,7 +4,7 @@ subroutine save_erf_two_e_integrals_ao PROVIDE ao_two_e_integrals_erf_in_map call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) - call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf('Read') + call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read') end subroutine save_erf_two_e_ints_ao_into_ints_ao