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input_cp2k_print_dft.F
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input_cp2k_print_dft.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief function that build the print section of the dft input
!> \par History
!> 10.2005 moved out of input_cp2k [fawzi]
!> 07.2024 moved out of input_cp2k_dft [JGH]
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_print_dft
USE basis_set_types, ONLY: basis_sort_default, &
basis_sort_zet
USE bibliography, ONLY: &
Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
Blochl1995, Brehm2018, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, &
Ehrhardt1985, Eriksen2020, Fattebert2002, Golze2017a, Golze2017b, Guidon2010, &
Heinzmann1976, Holmberg2017, Holmberg2018, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, &
Knizia2013, Kolafa2004, Krack2000, Krack2002, Kuhne2007, Kunert2003, Lippert1997, &
Lippert1999, Lu2004, Merlot2014, Perdew1981, Repasky2002, Rocha2006, Schenter2008, Schiffmann2015, &
Shigeta2001, Stewart1982, Stewart1989, Stewart2007, Thiel1992, VanVoorhis2015, &
VandeVondele2003, VandeVondele2005a, VandeVondele2005b, VandeVondele2006, Weber2008, &
Yin2017, Pracht2019, Caldeweyher2019, Caldeweyher2020
USE cp_output_handling, ONLY: add_last_numeric, &
cp_print_key_section_create, &
debug_print_level, &
high_print_level, &
low_print_level, &
medium_print_level, &
silent_print_level
USE cp_spline_utils, ONLY: pw_interp, &
spline3_nopbc_interp, &
spline3_pbc_interp
USE cp_units, ONLY: cp_unit_to_cp2k
USE input_constants, ONLY: &
atomic_guess, becke_cutoff_element, becke_cutoff_global, bqb_opt_exhaustive, &
bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, broyden_type_1, &
broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
diag_filter_matrix, diag_ot, diag_standard, dmft_model, do_admm_aux_exch_func_bee, &
do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
do_admm_basis_projection, do_admm_blocked_projection, do_admm_blocking_purify_full, &
do_admm_charge_constrained_projection, do_admm_exch_scaling_merlot, &
do_admm_exch_scaling_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, &
do_admm_purify_mcweeny, do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, &
do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, do_bch, do_cn, &
do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, do_gapw_gcs, &
do_gapw_gct, do_gapw_log, do_iaoloc_energy, do_iaoloc_enone, do_iaoloc_l1, do_iaoloc_occ, &
do_iaoloc_pm2, do_iaoloc_pm4, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, &
do_lri_opt_coeff, do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, &
do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
do_method_rm1, do_method_xtb, do_pade, do_potential_coulomb, do_potential_id, &
do_potential_short, do_potential_truncated, do_ppl_analytic, do_ppl_grid, &
do_pwgrid_ns_fullspace, do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, &
do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, &
do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, &
ehrenfest, embed_diff, embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, &
embed_none, embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, &
eri_method_gpw_ht, eri_operator_trunc, eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, &
eri_operator_gaussian, eri_operator_yukawa, gapw_1c_large, gapw_1c_medium, gapw_1c_orb, &
gapw_1c_small, gapw_1c_very_large, gaussian, general_roks, gto_cartesian, gto_spherical, &
hf_model, high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, &
jacobian_fd1_central, jacobian_fd2, jacobian_fd2_backward, kg_color_dsatur, &
kg_color_greedy, kg_tnadd_atomic, kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_none, &
ls_2pnt, ls_3pnt, ls_gold, ls_none, manual_selection, mao_basis_ext, mao_basis_orb, &
mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, no_solver, &
numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, orb_dx2, orb_dxy, orb_dy2, orb_dyz, &
orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, &
ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, &
ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, &
ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, &
outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, &
outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, &
outer_scf_s2_constraint, plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, &
qiskit_solver, radius_covalent, radius_default, radius_single, radius_user, radius_vdw, &
random_guess, real_time_propagation, ref_charge_atomic, ref_charge_mulliken, rel_dkh, &
rel_none, rel_pot_erfc, rel_pot_full, rel_sczora_mp, rel_trans_atom, rel_trans_full, &
rel_trans_molecule, rel_zora, rel_zora_full, rel_zora_mp, restart_guess, rsdft_model, &
sccs_andreussi, sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, &
sccs_derivative_fft, sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, &
sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, &
slater, smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_spin_cons, tddfpt_spin_flip, &
tddfpt_triplet, use_mom_ref_coac, use_mom_ref_com, use_mom_ref_user, use_mom_ref_zero, &
use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, weight_type_mass, &
weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, wfi_linear_p_method_nr, &
wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, wfi_use_prev_rho_r_method_nr, &
wfi_use_prev_wf_method_nr, wfn_mix_orig_external, wfn_mix_orig_occ, wfn_mix_orig_virtual, &
xas_1s_type, xas_2p_type, xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, &
xas_4f_type, xas_4p_type, xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, &
xas_not_excited, xas_tdp_by_index, xas_tdp_by_kind, xas_tp_fh, xas_tp_flex, xas_tp_hh, &
xas_tp_xfh, xas_tp_xhh, xes_tp_val, &
no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type, &
e_dens_total_hard_approx, e_dens_total_density, e_dens_soft_density
USE input_cp2k_almo, ONLY: create_almo_scf_section
USE input_cp2k_distribution, ONLY: create_distribution_section
USE input_cp2k_ec, ONLY: create_ec_section
USE input_cp2k_exstate, ONLY: create_exstate_section
USE input_cp2k_external, ONLY: create_ext_den_section, &
create_ext_pot_section, &
create_ext_vxc_section
USE input_cp2k_field, ONLY: create_efield_section, &
create_per_efield_section
USE input_cp2k_kpoints, ONLY: create_kpoint_set_section, &
create_kpoints_section
USE input_cp2k_loc, ONLY: create_localize_section, &
print_wanniers
USE input_cp2k_ls, ONLY: create_ls_scf_section
USE input_cp2k_mm, ONLY: create_dipoles_section, &
create_neighbor_lists_section
USE input_cp2k_poisson, ONLY: create_poisson_section
USE input_cp2k_projection_rtp, ONLY: create_projection_rtp_section
USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
USE input_cp2k_tb, ONLY: create_dftb_control_section, &
create_xtb_control_section
USE input_cp2k_transport, ONLY: create_transport_section
USE input_cp2k_voronoi, ONLY: create_print_voronoi_section
USE input_cp2k_scf, ONLY: create_scf_section, &
create_cdft_control_section
USE input_cp2k_xc, ONLY: create_xc_fun_section, &
create_xc_section
USE input_keyword_types, ONLY: keyword_create, &
keyword_release, &
keyword_type
USE input_section_types, ONLY: section_add_keyword, &
section_add_subsection, &
section_create, &
section_release, &
section_type
USE input_val_types, ONLY: char_t, &
integer_t, &
lchar_t, &
logical_t, &
real_t
USE kinds, ONLY: dp
USE pw_grids, ONLY: do_pw_grid_blocked_false, &
do_pw_grid_blocked_free, &
do_pw_grid_blocked_true
USE pw_spline_utils, ONLY: no_precond, &
precond_spl3_1, &
precond_spl3_2, &
precond_spl3_3, &
precond_spl3_aint, &
precond_spl3_aint2
USE qs_density_mixing_types, ONLY: create_mixing_section
USE qs_fb_input, ONLY: create_filtermatrix_section
USE qs_mom_types, ONLY: create_mom_section
USE string_utilities, ONLY: newline, &
s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_print_dft'
PUBLIC :: create_print_dft_section, create_pdos_section
CONTAINS
! **************************************************************************************************
!> \brief Create the print dft section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_print_dft_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PRINT", &
description="Section of possible print options in DFT code.", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
NULLIFY (print_key, keyword, subsection)
CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
description="Controls the printing of the banner of the MM program", &
print_level=silent_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
description="Controls the printing of a file with all basis sets used.", &
print_level=high_print_level, filename="LOCAL_BASIS_SETS")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
description="Controls the printing of the kinetic energy", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
description="Print all derivatives after the DFT calculation", &
print_level=high_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, &
name="ndigits", &
description="Specify the number of digits used to print derivatives", &
default_i_val=6)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
description="Controls the printing of the neighbor lists", &
print_level=debug_print_level, filename="", unit_str="angstrom")
CALL keyword_create(keyword, __LOCATION__, &
name="sab_orb", &
description="Activates the printing of the orbital "// &
"orbital neighbor lists, "// &
"i.e. the overlap neighbor lists", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_aux_fit", &
description="Activates the printing of the orbital "// &
"orbital neighbor lists wavefunction fitting basis, "// &
"i.e. the overlap neighbor lists", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_aux_fit_vs_orb", &
description="Activates the printing of the orbital "// &
"orbital mixed neighbor lists of wavefunction fitting basis, "// &
"and the orbital basis, i.e. the overlap neighbor lists", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_scp", &
description="Activates the printing of the vdW SCP "// &
"neighbor lists ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_vdw", &
description="Activates the printing of the vdW "// &
"neighbor lists (from DFT, DFTB, SE), "// &
"i.e. the dispersion neighbor lists", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_cn", &
description="Activates the printing of the "// &
"neighbor lists used for coordination numbers in vdW DFT-D3", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sac_ae", &
description="Activates the printing of the orbital "// &
"nuclear attraction neighbor lists (erfc potential)", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sac_ppl", &
description="Activates the printing of the orbital "// &
"GTH-PPL neighbor lists (local part of the "// &
"Goedecker-Teter-Hutter pseudo potentials)", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sap_ppnl", &
description="Activates the printing of the orbital "// &
"GTH-PPNL neighbor lists (non-local part of the "// &
"Goedecker-Teter-Hutter pseudo potentials)", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sap_oce", &
description="Activates the printing of the orbital "// &
"PAW-projector neighbor lists (only GAPW)", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_se", &
description="Activates the printing of the two-center "// &
"neighbor lists for Coulomb type interactions in NDDO ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_lrc", &
description="Activates the printing of the long-range SE correction "// &
"neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_tbe", &
description="Activates the printing of the DFTB Ewald "// &
"neighbor lists ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_xtbe", &
description="Activates the printing of the xTB sr-Coulomb "// &
"neighbor lists ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_core", &
description="Activates the printing of core interaction "// &
"neighbor lists ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_xb", &
description="Activates the printing of XB interaction from (xTB) "// &
"neighbor lists ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_xtb_nonbond", &
description="Activates the printing of nonbonded interaction from (xTB) "// &
"neighbor lists ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="soo_list", &
description="Activates the printing of RI orbital-orbital "// &
"neighbor lists ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sip_list", &
description="Activates the printing of RI basis-projector interaction "// &
"neighbor lists ", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "SUBCELL", &
description="Activates the printing of the subcells used for the "// &
"generation of neighbor lists.", unit_str="angstrom", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "AO_MATRICES", &
description="Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).", &
print_level=debug_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="OMIT_HEADERS", &
description="Print only the matrix data, not the row and column headers", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
description="Specify the number of digits used to print the AO matrices", &
default_i_val=6)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CORE_HAMILTONIAN", &
description="If the printkey is activated controls the printing of the hamiltonian matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DENSITY", &
description="If the printkey is activated controls the printing of the density (P) matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="KINETIC_ENERGY", &
description="If the printkey is activated controls the printing of the kinetic energy matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="KOHN_SHAM_MATRIX", &
description="If the printkey is activated controls the printing of the kohn-sham matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="MATRIX_VXC", &
description="If the printkey is activated compute and print the matrix of the exchange and correlation potential. "// &
"Only the GGA part for GPW is printed", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ORTHO", &
description="If the printkey is activated controls the printing of the orthogonalization matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OVERLAP", &
description="If the printkey is activated controls the printing of the overlap matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COMMUTATOR_HR", &
description="Controls the printing of the [H,r] commutator matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FERMI_CONTACT", &
description="If the printkey is activated controls the printing of the Fermi contact matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="PSO", &
description="If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="EFG", &
description="If the printkey is activated controls the printing of the electric field gradient matrices", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_ENERGY", &
description="If the printkey is activated controls the printing of the potential energy matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OCE_HARD", &
description="If the printkey is activated controls the printing of the OCE HARD matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OCE_SOFT", &
description="If the printkey is activated controls the printing of the OCE SOFT matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX", &
description="If the printkey is activated controls the printing of the w matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="W_MATRIX_AUX_FIT", &
description="If the printkey is activated controls the printing of the w matrix", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", &
description="If the printkey is activated controls the printing "// &
"of derivatives (for the matrixes that support this)", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create( &
print_key, __LOCATION__, "MO", &
description="Controls the printing of the molecular orbital (MO) information. The requested MO information "// &
"is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number "// &
"of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs "// &
"have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, "// &
"it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with "// &
"the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.", &
print_level=high_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
description="Print the MOs in the Cartesian basis instead of the default spherical basis.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ENERGIES", &
variants=s2a("EIGENVALUES", "EIGVALS"), &
description="Print the MO energies (eigenvalues).", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COEFFICIENTS", &
variants=s2a("EIGENVECTORS", "EIGVECS"), &
description="Print the MO coefficients (eigenvectors).", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS", &
variants=s2a("OCCNUMS"), &
description="Print the MO occupation numbers.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OCCUPATION_NUMBERS_STATS", &
variants=s2a("OCCNUMSTATS"), &
description="Print some stats (max number of occupied MOs, etc.) of the MO occupation numbers."// &
" First logical toggles stats printing, first real is the occupied threshold.", &
type_of_var=char_t, n_var=-1, &
default_c_vals=[".FALSE.", "1.0E-6 "], &
lone_keyword_c_vals=[".TRUE."], &
usage="OCCUPATION_NUMBERS_STATS {Logical} [{Real}]")
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
description="Specify the number of digits used to print the MO information.", &
default_i_val=6)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="MO_INDEX_RANGE", &
variants=s2a("MO_RANGE", "RANGE"), &
description="Print only the requested subset of MOs. The indices of the first and "// &
"the last MO have to be specified to define the range.", &
repeats=.FALSE., &
n_var=2, &
type_of_var=integer_t, &
default_i_vals=(/0, 0/), &
usage="MO_INDEX_RANGE 10 15")
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "MO_MOLDEN", &
description="Write the molecular orbitals in Molden file format, for visualisation.", &
print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS")
CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
description="Specifies the number of significant digits retained. 3 is OK for visualization.", &
usage="NDIGITS {int}", &
default_i_val=3)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
description="Representation of Gaussian-type orbitals", &
default_i_val=gto_spherical, &
enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
enum_desc=s2a( &
"Cartesian Gaussian orbitals. Use with caution", &
"Spherical Gaussian orbitals. Incompatible with VMD"), &
enum_i_vals=(/gto_cartesian, gto_spherical/))
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL create_mo_cubes_section(print_key)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL create_stm_section(print_key)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL create_wfn_mix_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="TREXIO", &
description="Write a TREXIO file to disk.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
description="Body of Filename for the trexio file.", &
usage="FILENAME {name}", default_c_val="TREXIO", &
type_of_var=char_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
description="Store the MOs in the Cartesian basis instead of the default spherical basis.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL section_create(subsection, __LOCATION__, name="GAPW", &
description="Controls the printing of some gapw related information (debug).", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
CALL cp_print_key_section_create(print_key, __LOCATION__, "projectors", &
description="If the printkey is activated controls if information on"// &
" the projectors is printed.", &
print_level=debug_print_level, filename="__STD_OUT__")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "rho0_information", &
description="If the printkey is activated controls if information on rho0 is printed.", &
print_level=debug_print_level, filename="__STD_OUT__", unit_str="angstrom")
CALL section_add_subsection(subsection, print_key)
CALL section_release(print_key)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL cp_print_key_section_create(print_key, __LOCATION__, "dft_control_parameters", &
description="Controls the printing of dft control parameters.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "KPOINTS", &
description="Controls the printing of kpoint information.", &
print_level=medium_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
NULLIFY (subsection)
CALL create_bandstructure_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL cp_print_key_section_create(print_key, __LOCATION__, "OVERLAP_CONDITION", &
description="Controls the checking and printing of an estimate "// &
"of the overlap matrix condition number", &
print_level=debug_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="1-NORM", &
description="Calculate an estimate of the 1-norm condition number", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DIAGONALIZATION", &
description="Calculate the 1- and 2-norm condition numbers using diagonalization", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ARNOLDI", &
description="Calculate the 2-norm condition number using the Arnoldi code (may not be reliable)", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_CUBE", &
description="Controls the printing of cube files with "// &
"the electronic density and, for LSD calculations, the spin density.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DENSITY_INCLUDE", &
description="Which parts of the density to include. In GAPW the electronic density "// &
"is divided into a hard and a soft component, and the default (TOTAL_HARD_APPROX) "// &
"is to approximate the hard density as a spherical gaussian and to print the smooth "// &
"density accurately. This avoids potential artefacts originating from the hard density. "// &
"If the TOTAL_DENSITY keyword is used the hard density will be computed more accurately "// &
"but may introduce non-physical features. The SOFT_DENSITY keyword will lead to only the "// &
"soft density being printed. In GPW these options have no effect and the cube file will "// &
"only contain the valence electron density.", &
usage="DENSITY_INCLUDE TOTAL_HARD_APPROX", &
enum_c_vals=s2a("TOTAL_HARD_APPROX", "TOTAL_DENSITY", "SOFT_DENSITY"), &
enum_desc=s2a("Print (hard+soft) density where the hard components shape is approximated", &
"Print (hard+soft) density. Only has an effect "// &
"if PAW atoms are present. NOTE: The total "// &
"in real space might exhibit unphysical features "// &
"like spikes due to the finite and thus "// &
"truncated g vector", &
"Print only the soft density"), &
enum_i_vals=(/e_dens_total_hard_approx, &
e_dens_total_density, &
e_dens_soft_density/), &
default_i_val=e_dens_total_hard_approx)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="XRD_INTERFACE", &
description="It activates the print out of exponents and coefficients for the"// &
" Gaussian expansion of the core densities, based on atom calculations for each kind."// &
" The resulting core dansities are needed to compute the form factors."// &
" If GAPW the local densities are also given in terms of a Gaussian expansion,"// &
" by fitting the difference between local-fhard and local-soft density for each atom."// &
" In this case the keyword SOFT_DENSITY is enabled.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NGAUSS", &
description="Number of Gaussian functions used in the expansion of atomic (core) density", &
usage="NGAUSS 10", n_var=1, default_i_val=12, type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "tot_density_cube", &
description="Controls printing of cube files with "// &
"the total density (electrons+atomic core). Note that "// &
"the value of the total density is positive where the "// &
"electron density dominates and negative where the core is. "// &
"When GPW is enabled this will simply print the combined density "// &
"of the valence electrons and charge-balanced core. In GAPW the "// &
"electronic density (hard+soft plus a correction term) is printed "// &
"together with the charge-balanced core density to produce a complete "// &
"representation of the total density.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "v_hartree_cube", &
description="Controls the printing of a cube file with eletrostatic"// &
" potential generated by the total density (electrons+ions). It is"// &
" valid only for QS with GPW formalism."// &
" Note that by convention the potential has opposite sign than the expected physical one.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "external_potential_cube", &
description="Controls the printing of a cube file with external"// &
" potential from the DFT%EXTERNAL_POTENTIAL section only.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
! Output of BQB volumetric files
CALL cp_print_key_section_create(print_key, __LOCATION__, name="E_DENSITY_BQB", &
description="Controls the output of the electron density to the losslessly"// &
" compressed BQB file format, see [Brehm2018]"// &
" (via LibBQB see <https://brehm-research.de/bqb>)."// &
" Currently does not work with changing cell vector (NpT ensemble).", &
print_level=debug_print_level + 1, filename="", &
citations=(/Brehm2018/))
CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", &
description="Skips the first step of a MD run (avoids duplicate step if restarted).", &
usage="SKIP_FIRST T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STORE_STEP_NUMBER", &
description="Stores the step number and simulation time in the comment line of each BQB"// &
" frame. Switch it off for binary compatibility with original CP2k CUBE files.", &
usage="STORE_STEP_NUMBER F", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK", &
description="Performs an on-the-fly decompression of each compressed BQB frame to check"// &
" whether the volumetric data exactly matches, and aborts the run if not so.", &
usage="CHECK T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OVERWRITE", &
description="Specify this keyword to overwrite the output BQB file if"// &
" it already exists. By default, the data is appended to an existing file.", &
usage="OVERWRITE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="HISTORY", &
description="Controls how many previous steps are taken into account for extrapolation in"// &
" compression. Use a value of 1 to compress the frames independently.", &
usage="HISTORY 10", n_var=1, default_i_val=10, type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAMETER_KEY", &
description="Allows to supply previously optimized compression parameters via a"// &
" parameter key (alphanumeric character sequence starting with 'at')."// &
" Just leave away the 'at' sign here, because CP2k will otherwise"// &
" assume it is a variable name in the input", &
usage="PARAMETER_KEY <KEY>", n_var=1, default_c_val="", type_of_var=char_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OPTIMIZE", &
description="Controls the time spent to optimize the parameters for compression efficiency.", &
usage="OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}", repeats=.FALSE., n_var=1, &
default_i_val=bqb_opt_quick, &
enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), &
enum_desc=s2a("No optimization (use defaults)", "Quick optimization", &
"Standard optimization", "Precise optimization", "Exhaustive optimization"), &
enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/))
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
! Voronoi Integration via LibVori
CALL create_print_voronoi_section(print_key)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
! cube files for data generated by the implicit (generalized) Poisson solver
CALL create_implicit_psolver_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! ZMP adding the print section for the v_xc cube
CALL cp_print_key_section_create(print_key, __LOCATION__, "v_xc_cube", &
description="Controls the printing of a cube file with xc"// &
" potential generated by the ZMP method (for the moment). It is"// &
" valid only for QS with GPW formalism .", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "efield_cube", &
description="Controls the printing of cube files with electric"// &
" field generated by the total density (electrons+ions). It is"// &
" valid only for QS with GPW formalism.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "ELF_CUBE", &
description="Controls printing of cube files with"// &
" the electron localization function (ELF). Note that"// &
" the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized"// &
" by the kinetic energy density of a uniform el. gas of same density.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="density_cutoff", &
description=" ", &
usage="density_cutoff 0.0001", &
repeats=.FALSE., &
n_var=1, &
type_of_var=real_t, &
default_r_val=1.0e-10_dp)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_ENERGY_CUBE", &
description="Controls the printing of cube files with the local"// &
" energy. It is valid only for QS with GPW/GAPW formalism."// &
" Meta and hybrid functionals are not possible.", &
print_level=debug_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "LOCAL_STRESS_CUBE", &
description="Controls the printing of cube files with the local"// &
" stress. It is valid only for QS with GPW/GAPW formalism."// &