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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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This commit is contained in:
Anthony Scemama 2023-10-19 17:51:27 +02:00
commit 3fe01fe503
4 changed files with 10 additions and 11 deletions
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2
src/ao_two_e_ints/providers_ao_erf.irp.f
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@ -90,7 +90,7 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_in_map ]
if (write_ao_two_e_integrals_erf) then if (write_ao_two_e_integrals_erf) then
call ezfio_set_work_empty(.False.) call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf("Read") call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read')
endif endif
END_PROVIDER END_PROVIDER

2
src/non_h_ints_mu/tc_integ_num.irp.f
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@ -47,7 +47,7 @@
call total_memory(mem) call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem) mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8 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_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks) n_pass = int((n_points_final_grid - n_rest) / n_blocks)

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

10
src/tc_scf/rh_tcscf_diis.irp.f
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@ -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)