ezfio_files

This modules essentially contains the name of the EZFIO directory in the ezfio_filename variable. This is read as the first argument of the command-line, or as the QP_INPUT environment variable.

Providers

ezfio_filename

File : ezfio_files/ezfio.irp.f

character*(1024)        :: ezfio_filename

Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment variable if it is set, or as the 1st argument of the command line.

Needs:

file_lock

mpi_initialized

output_wall_time_0

Needed by:

absolute_eig act_2_rdm_aa_mo act_2_rdm_ab_mo act_2_rdm_bb_mo act_2_rdm_spin_trace_mo act_mos_opt adaptive_pt2_max ao_cartesian ao_cholesky_threshold ao_coef ao_expo ao_expo_im ao_expo_phase ao_expo_pw ao_integrals_threshold ao_md5 ao_normalized ao_nucl ao_num ao_one_e_integrals_threshold ao_power ao_prim_num ao_two_e_integrals_erf_in_map ao_two_e_integrals_in_map avoid_saddle basis basis_nucleus_index calc_dipole_moment calc_energy_components calc_osc_str calc_tr_dipole_moment correlation_energy_ratio_max correlation_functional criterion_casscf csf_based damping_for_rs_dft data_energy_proj data_energy_var data_one_e_dm_alpha_ao data_one_e_dm_alpha_mo data_one_e_dm_beta_ao data_one_e_dm_beta_mo davidson_sze_max density_for_dft diag_hess_cas disk_based_davidson distributed_davidson do_ao_cholesky do_mom do_ormas do_pseudo do_pt2 elec_alpha_num elec_beta_num elec_num exchange_functional excitation_alpha_max excitation_beta_max excitation_max excitation_ref ezfio_work_dir fast_2rdm frozen_orb_scf generators_bitmask h0_type hess_cv_cv hf_exchange io_ao_cholesky io_ao_integrals_kinetic io_ao_integrals_n_e

io_ao_integrals_overlap io_ao_integrals_pseudo io_ao_one_e_integrals io_ao_two_e_integrals io_ao_two_e_integrals_erf io_mo_cholesky io_mo_integrals_kinetic io_mo_integrals_n_e io_mo_integrals_pseudo io_mo_one_e_integrals io_mo_two_e_integrals io_mo_two_e_integrals_erf io_nuclear_repulsion io_two_body_rdm_aa io_two_body_rdm_ab io_two_body_rdm_bb io_two_body_rdm_spin_trace is_periodic json_filename level_shift level_shift_casscf lin_dep_cutoff max_dim_diis mo_class mo_coef mo_coef_aux mo_coef_imag mo_guess_type mo_integrals_cache_shift mo_integrals_threshold mo_label mo_num mo_occ mo_two_e_integrals_erf_in_map mo_two_e_integrals_in_map mu_dft_type mu_erf n_big_act_orb n_det n_det_max n_det_max_full n_det_max_opt n_det_print_wf n_it_scf_max n_pts_charge n_states n_states_diag nb_it_max_lambda nb_it_max_pre_search no_core_density no_oa_or_av_opt normalize_dm nucl_charge nucl_charge_remove nucl_coord nucl_label nucl_num nucleus_shell_num only_expected_s2 optimization_max_nb_iter optimization_method ormas_max_e ormas_min_e ormas_mstart ormas_n_space point_charges prim_coef prim_expo prim_normalization_factor prim_num

primitives_normalized print_all_transitions pruning pseudo_dz_k pseudo_dz_kl pseudo_grid_rmax pseudo_grid_size pseudo_klocmax pseudo_kmax pseudo_lmax pseudo_n_k pseudo_n_kl pseudo_sym pseudo_v_k pseudo_v_kl psi_coef psi_det psi_det_size pt2_max pt2_min_casscf pt2_min_parallel_tasks pt2_relative_error pts_charge_coord pts_charge_z qp_stop_filename read_wf restore_symm s2_eig save_threshold save_wf_after_selection scf_algorithm selection_factor seniority_max shell_ang_mom shell_index shell_normalization_factor shell_num shell_prim_num small_active_space state_following state_following_casscf target_energy thresh_casscf thresh_cc thresh_delta thresh_eig thresh_model thresh_model_2 thresh_opt_max_elem_grad thresh_rho thresh_rho_2 thresh_scf thresh_sym thresh_wtg thresh_wtg2 threshold_davidson threshold_davidson_from_pt2 threshold_diis threshold_generators threshold_nonsym_davidson twice_hierarchy_max typ use_cgtos use_only_lr variance_max version_avoid_saddle version_lambda_search weight_one_e_dm weight_selection without_diagonal

ezfio_work_dir

File : ezfio_files/ezfio.irp.f

character*(1024)        :: ezfio_work_dir

EZFIO/work/

Needs:

ezfio_filename

Needed by:

cholesky_ao_num cholesky_mo_num

cholesky_mo_transp

ezfio_work_dir_pid

ezfio_work_dir_pid

File : ezfio_files/ezfio.irp.f

character*(1024)        :: ezfio_work_dir_pid

EZFIO/work/pid_

Needs:

ezfio_work_dir

file_lock

File : ezfio_files/lock.irp.f

integer(omp_lock_kind)  :: file_lock

OpenMP Lock for I/O

Needed by:

ezfio_filename json_filename

json_unit nthreads_davidson

nthreads_pt2 qp_max_mem

nthreads_pt2

File : ezfio_files/environment.irp.f

integer :: nthreads_pt2

Number of threads for Davidson

Needs:

file_lock

mpi_master

nproc

output_cpu_time_0

File : ezfio_files/output.irp.f

double precision        :: output_wall_time_0
double precision        :: output_cpu_time_0

Initial CPU and wall times when printing in the output files

Needed by:

ci_energy ezfio_filename n_det_generators

n_det_selectors n_pts_charge nucl_coord

nuclear_repulsion prim_normalization_factor shell_normalization_factor

output_wall_time_0

File : ezfio_files/output.irp.f

double precision        :: output_wall_time_0
double precision        :: output_cpu_time_0

Initial CPU and wall times when printing in the output files

Needed by:

ci_energy ezfio_filename n_det_generators

n_det_selectors n_pts_charge nucl_coord

nuclear_repulsion prim_normalization_factor shell_normalization_factor

qp_kill_filename

File : ezfio_files/qp_stop.irp.f

character*(256) :: qp_stop_filename
character*(256) :: qp_kill_filename
integer :: qp_stop_variable

Name of the file to check for qp stop

Needs:

ezfio_filename

qp_stop_filename

File : ezfio_files/qp_stop.irp.f

character*(256) :: qp_stop_filename
character*(256) :: qp_kill_filename
integer :: qp_stop_variable

Name of the file to check for qp stop

Needs:

ezfio_filename

qp_stop_variable

File : ezfio_files/qp_stop.irp.f

character*(256) :: qp_stop_filename
character*(256) :: qp_kill_filename
integer :: qp_stop_variable

Name of the file to check for qp stop

Needs:

ezfio_filename

Subroutines / functions

getunitandopen:

File : ezfio_files/get_unit_and_open.irp.f

integer function getUnitAndOpen(f,mode)

F:

file name

Mode:

‘R’ : READ, UNFORMATTED ‘W’ : WRITE, UNFORMATTED ‘r’ : READ, FORMATTED ‘w’ : WRITE, FORMATTED ‘a’ : APPEND, FORMATTED ‘x’ : READ/WRITE, FORMATTED

lock_io:

File : ezfio_files/lock.irp.f

subroutine lock_io()

Needs to be called because before doing I/O because internal read and write are not thread safe.

Needs:

file_lock

Called by:

davidson_slave_work() format_w_error() json_close() json_filename json_unit load_mo_integrals()

nthreads_davidson nthreads_pt2 qp_max_mem read_array_two_rdm() read_array_two_trans_rdm() resident_memory()

roothaan_hall_scf() total_memory() write_array_two_rdm() write_array_two_trans_rdm() write_cipsi_json()

Calls:

omp_set_lock()

qp_stop:

File : ezfio_files/qp_stop.irp.f

logical function qp_stop()

Checks if the qp_stop command was invoked for the clean termination of the program

Needs:

qp_stop_filename

unlock_io:

File : ezfio_files/lock.irp.f

subroutine unlock_io()

Needs to be called because afterdoing I/O because internal read and write are not thread safe.

Needs:

file_lock

Called by:

davidson_slave_work() format_w_error() json_close() json_filename json_unit load_mo_integrals()

nthreads_davidson nthreads_pt2 qp_max_mem read_array_two_rdm() read_array_two_trans_rdm() resident_memory()

roothaan_hall_scf() total_memory() write_array_two_rdm() write_array_two_trans_rdm() write_cipsi_json()

Calls:

omp_unset_lock()

write_bool:

File : ezfio_files/output.irp.f

subroutine write_bool(iunit,value,label)

Write an logical value in output

Needs:

mpi_master

write_double:

File : ezfio_files/output.irp.f

subroutine write_double(iunit,value,label)

Write a double precision value in output

Needs:

mpi_master

Called by:

ao_ortho_canonical_coef ci_energy damping_scf() dav_double_dressed() davidson_diag_csf_hjj() davidson_diag_hjj() davidson_diag_hjj_sjj() davidson_diag_nonsym_hjj()

davidson_general() davidson_general_diag_dressed_ext_rout_nonsym_b1space() davidson_general_ext_rout() davidson_general_ext_rout_diag_dressed() davidson_general_ext_rout_dressed() davidson_general_ext_rout_nonsym_b1space() nuclear_repulsion psi_coef_max

pt2_e0_denominator roothaan_hall_scf() run_cipsi() run_slave_main() run_stochastic_cipsi() zmq_pt2() zmq_selection()

write_int:

File : ezfio_files/output.irp.f

subroutine write_int(iunit,value,label)

Write an integer value in output

Needs:

mpi_master

Called by:

dav_double_dressed() davidson_diag_csf_hjj() davidson_diag_hjj() davidson_diag_hjj_sjj() davidson_diag_nonsym_hjj() davidson_general() davidson_general_diag_dressed_ext_rout_nonsym_b1space() davidson_general_ext_rout() davidson_general_ext_rout_diag_dressed() davidson_general_ext_rout_dressed() davidson_general_ext_rout_nonsym_b1space() make_s2_eigenfunction()

mo_num n_act_orb n_core_orb n_del_orb n_det n_det_generators n_det_selectors n_inact_orb n_int n_virt_orb nthreads_davidson nthreads_pt2

psi_cas psi_det_alpha_unique psi_det_beta_unique psi_det_size pt2_f pt2_n_teeth qp_max_mem remove_small_contributions() save_wavefunction_general() save_wavefunction_general_unormalized() save_wavefunction_specified() zmq_pt2()

write_time:

File : ezfio_files/output.irp.f

subroutine write_time(iunit)

Write a time stamp in the output for chronological reconstruction

Needs:

mpi_master

output_wall_time_0

Called by:

ci_energy damping_scf() dav_double_dressed() davidson_diag_csf_hjj() davidson_diag_hjj() davidson_diag_hjj_sjj() davidson_diag_nonsym_hjj() davidson_general() davidson_general_diag_dressed_ext_rout_nonsym_b1space()

davidson_general_ext_rout() davidson_general_ext_rout_diag_dressed() davidson_general_ext_rout_dressed() davidson_general_ext_rout_nonsym_b1space() make_s2_eigenfunction() mo_as_eigvectors_of_mo_matrix() mo_as_svd_vectors_of_mo_matrix() mo_as_svd_vectors_of_mo_matrix_eig() mo_coef_new_as_svd_vectors_of_mo_matrix_eig()

n_det_generators n_det_selectors n_pts_charge nucl_coord nuclear_repulsion prim_normalization_factor roothaan_hall_scf() shell_normalization_factor

Calls:

cpu_time()

print_memory_usage()

wall_time()