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input_constants.F
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input_constants.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 collects all constants needed in input so that they can be used without
!> circular dependencies
!> \par History
!> 02.2005 created [fawzi&Joost]
!> 10.2008 Teodoro Laino [tlaino] - University of Zurich
!> Cleaned this file of all arrays of strings. Here must be kept
!> only integer/real global constants
! **************************************************************************************************
MODULE input_constants
USE kinds, ONLY: dp
IMPLICIT NONE
PRIVATE
! Tags for development/release versions
INTEGER, PARAMETER, PUBLIC :: id_development_version = 0, &
id_release_version = 1
! Program Names
INTEGER, PARAMETER, PUBLIC :: do_atom = 1, &
do_farming = 2, &
do_test = 3, &
do_cp2k = 4, &
do_optimize_input = 5, &
do_opt_basis = 6, &
do_tree_mc = 7, &
do_tree_mc_ana = 8, &
do_swarm = 9
INTEGER, PARAMETER, PUBLIC :: opt_force_matching = 1
INTEGER, PARAMETER, PUBLIC :: do_full_density = 0, &
do_spin_density = 1
INTEGER, PARAMETER, PUBLIC :: do_no_et = 0, &
do_et_ddapc = 1
! Method Names
INTEGER, PARAMETER, PUBLIC :: do_qs = 1, &
do_fist = 2, &
do_qmmm = 3, &
do_qmmmx = 4, &
do_eip = 5, &
do_mixed = 6, &
do_embed = 7, &
do_sirius = 8, &
do_nnp = 9, &
do_ipi = 10
! QMMM
REAL(KIND=dp), PARAMETER, PUBLIC :: RADIUS_QMMM_DEFAULT = 0.80_dp, & ! Angstrom
ALPHA_IMOMM_DEFAULT = 1.38_dp, &
CHARGE_SCALE_FACTOR = 1.00_dp
! BAND
INTEGER, PARAMETER, PUBLIC :: band_md_opt = 0, &
band_diis_opt = 1
INTEGER, PARAMETER, PUBLIC :: do_band_cartesian = 0, &
do_band_collective = 1
! Weight_types
INTEGER, PARAMETER, PUBLIC :: weight_type_unit = 0, &
weight_type_mass = 1
! Diagonalization routines of the ScaLAPACK library
INTEGER, PARAMETER, PUBLIC :: do_diag_syevd = 1, &
do_diag_syevx = 2
! initial matrix methods methods
INTEGER, PARAMETER, PUBLIC :: do_mat_random = 1, &
do_mat_read = 2
INTEGER, PARAMETER, PUBLIC :: do_constr_none = 1, &
do_constr_atomic = 2, &
do_constr_molec = 3
INTEGER, PARAMETER, PUBLIC :: do_cell_cp2k = 1, &
do_cell_cif = 2, &
do_cell_xsc = 3
INTEGER, PARAMETER, PUBLIC :: rmsd_all = 0, &
rmsd_list = 1, &
rmsd_weightlist = 2
INTEGER, PARAMETER, PUBLIC :: do_rep_interleaved = 0, &
do_rep_blocked = 1
! MD Ensemble
INTEGER, PARAMETER, PUBLIC :: nve_ensemble = 1, &
nvt_ensemble = 2, &
npt_i_ensemble = 3, &
npt_f_ensemble = 4, &
nph_uniaxial_ensemble = 5, &
nph_uniaxial_damped_ensemble = 6, &
nph_ensemble = 7, &
isokin_ensemble = 8, &
reftraj_ensemble = 9, &
langevin_ensemble = 10, &
npe_f_ensemble = 11, &
npe_i_ensemble = 12, &
nvt_adiabatic_ensemble = 13, &
npt_ia_ensemble = 14
INTEGER, PARAMETER, PUBLIC :: do_thermo_same_as_part = 100, &
do_thermo_nose = 101, &
do_thermo_csvr = 102, &
do_thermo_gle = 103, &
do_thermo_al = 104
! MD initialisation method
INTEGER, PARAMETER, PUBLIC :: md_init_default = 1, &
md_init_vib = 2
! Run Types
INTEGER, PARAMETER, PUBLIC :: none_run = 1, &
energy_run = 2, &
energy_force_run = 3, &
mol_dyn_run = 4, &
geo_opt_run = 5, &
mon_car_run = 6, &
electronic_spectra_run = 7, &
debug_run = 8, &
bsse_run = 9, &
linear_response_run = 10, &
pint_run = 11, &
vib_anal = 12, &
do_band = 13, &
cell_opt_run = 14, &
real_time_propagation = 15, &
ehrenfest = 16, &
do_tamc = 17, &
tree_mc_run = 18, &
driver_run = 19, &
negf_run = 20
! Run Types of Atom Code
INTEGER, PARAMETER, PUBLIC :: atom_no_run = 1, &
atom_energy_run = 2, &
atom_basis_run = 3, &
atom_pseudo_run = 4
! Integral types in Atom Code
INTEGER, PARAMETER, PUBLIC :: do_analytic = 1, &
do_semi_analytic = 2, &
do_numeric = 3
! Basis set type for Atom Code
INTEGER, PARAMETER, PUBLIC :: gaussian = 1, &
geometrical_gto = 2, &
contracted_gto = 3, &
slater = 4, &
numerical = 5
! Method type for Atom Code
INTEGER, PARAMETER, PUBLIC :: do_rks_atom = 1, &
do_uks_atom = 2, &
do_rhf_atom = 3, &
do_uhf_atom = 4, &
do_rohf_atom = 5
! Relativistic correction for Atom Code
INTEGER, PARAMETER, PUBLIC :: do_nonrel_atom = 100, &
do_zoramp_atom = 101, &
do_sczoramp_atom = 102, &
do_dkh0_atom = 110, &
do_dkh1_atom = 111, &
do_dkh2_atom = 112, &
do_dkh3_atom = 113
! Pseudopotential type for Atom Code
INTEGER, PARAMETER, PUBLIC :: no_pseudo = 0, &
gth_pseudo = 1, &
upf_pseudo = 2, &
ecp_pseudo = 3, &
sgp_pseudo = 4
! Confinement type for Atom Code
INTEGER, PARAMETER, PUBLIC :: no_conf = 0, &
poly_conf = 1, &
barrier_conf = 2
! BAND
INTEGER, PARAMETER, PUBLIC :: do_b_neb = 0, &
do_it_neb = 1, &
do_ci_neb = 2, &
do_d_neb = 3, &
do_sm = 4, &
do_eb = 5
INTEGER, PARAMETER, PUBLIC :: pot_neb_full = 0, &
pot_neb_fe = 1, &
pot_neb_me = 2
INTEGER, PARAMETER, PUBLIC :: cholesky_off = 0, &
cholesky_reduce = 1, &
cholesky_restore = 2, &
cholesky_inverse = 3, &
cholesky_dbcsr = 4
INTEGER, PARAMETER, PUBLIC :: atomic_guess = 1, &
restart_guess = 2, &
random_guess = 3, &
core_guess = 4, &
history_guess = 5, &
no_guess = 6, &
mopac_guess = 7, &
sparse_guess = 8, &
almo_scf_guess = 9, &
molecular_guess = 10, &
eht_guess = 11
! Projection formulas for the maximum overlap method
INTEGER, PARAMETER, PUBLIC :: momproj_norm = 0, &
momproj_sum = 1
! Type of the MOM method
INTEGER, PARAMETER, PUBLIC :: momtype_mom = 0, &
momtype_imom = 1
INTEGER, PARAMETER, PUBLIC :: almo_frz_none = 0, &
almo_frz_isolated = 1, &
almo_frz_crystal = 2, &
almo_frz_both = 3
INTEGER, PARAMETER, PUBLIC :: do_gapw_gcs = 1, &
do_gapw_gct = 2, &
do_gapw_log = 3
INTEGER, PARAMETER, PUBLIC :: gapw_1c_orb = 1000, &
gapw_1c_small = 1002, &
gapw_1c_medium = 1003, &
gapw_1c_large = 1004, &
gapw_1c_very_large = 1005
INTEGER, PARAMETER, PUBLIC :: do_pwgrid_spherical = 1, &
do_pwgrid_ns_fullspace = 2, &
do_pwgrid_ns_halfspace = 3
INTEGER, PARAMETER, PUBLIC :: wfi_use_guess_method_nr = 0, &
wfi_use_prev_p_method_nr = 1, &
wfi_use_prev_rho_r_method_nr = 2, &
wfi_linear_wf_method_nr = 3, &
wfi_linear_p_method_nr = 4, &
wfi_linear_ps_method_nr = 5, &
wfi_use_prev_wf_method_nr = 6, &
wfi_ps_method_nr = 7, &
wfi_frozen_method_nr = 8, &
wfi_aspc_nr = 9
INTEGER, PARAMETER, PUBLIC :: do_method_undef = 0, &
do_method_gapw = 1, &
do_method_gapw_xc = 2, &
do_method_gpw = 3, &
do_method_lrigpw = 4, &
do_method_rigpw = 5, &
do_method_mndo = 7, &
do_method_am1 = 8, &
do_method_pm3 = 9, &
do_method_pm6 = 10, &
do_method_mndod = 11, &
do_method_pdg = 12, &
do_method_rm1 = 13, &
do_method_dftb = 14, &
do_method_pchg = 15, &
do_method_pnnl = 16, &
do_method_ofgpw = 17, &
do_method_pm6fm = 18, &
do_method_pw = 19, &
do_method_xtb = 20
INTEGER, PARAMETER, PUBLIC :: do_multipole_section_on = 0, &
do_multipole_section_off = 1
INTEGER, PARAMETER, PUBLIC :: do_ppl_analytic = 0, &
do_ppl_grid = 1
INTEGER, PARAMETER, PUBLIC :: do_se_IS_kdso = 0, &
do_se_IS_kdso_d = 1, &
do_se_IS_slater = 2
INTEGER, PARAMETER, PUBLIC :: do_se_lr_none = 0, &
do_se_lr_ewald = 1, &
do_se_lr_ewald_r3 = 2, &
do_se_lr_ewald_gks = 3
INTEGER, PARAMETER, PUBLIC :: do_par_atom = 0, &
do_par_grid = 1
INTEGER, PARAMETER, PUBLIC :: do_qmmm_center_every_step = 0, &
do_qmmm_center_setup_only = 1, &
do_qmmm_center_never = 2
INTEGER, PARAMETER, PUBLIC :: do_qmmm_center_max_minus_min = 0, &
do_qmmm_center_pbc_aware = 1
! Thermostats
INTEGER, PARAMETER, PUBLIC :: do_thermo_no_communication = 0, &
do_thermo_communication = 1, &
do_thermo_only_master = 2
! pint coordinate transformations
INTEGER, PARAMETER, PUBLIC :: transformation_normal = 1, &
transformation_stage = 2
! pint propagator mode
INTEGER, PARAMETER, PUBLIC :: propagator_pimd = 1, &
propagator_rpmd = 2, &
propagator_cmd = 3
! pint propagator mode
INTEGER, PARAMETER, PUBLIC :: integrate_numeric = 1, &
integrate_exact = 2
! piglet S-matrix initialisations
INTEGER, PARAMETER, PUBLIC :: matrix_init_cholesky = 1, &
matrix_init_diagonal = 2
! helium pbc unit cell shapes
INTEGER, PARAMETER, PUBLIC :: helium_cell_shape_none = 0, &
helium_cell_shape_cube = 1, &
helium_cell_shape_octahedron = 2
! helium-solute interaction potentials
INTEGER, PARAMETER, PUBLIC :: helium_solute_intpot_none = 0, &
helium_solute_intpot_mwater = 1, &
helium_solute_intpot_ch5 = 2, &
helium_solute_intpot_runner_io = 3, &
helium_solute_intpot_nnp = 4, &
helium_solute_intpot_cubetable = 5
! helium force selection
INTEGER, PARAMETER, PUBLIC :: helium_forces_average = 0, &
helium_forces_last = 1
! superfluid density, estimators
INTEGER, PARAMETER, PUBLIC :: estimator_none = 1, &
estimator_parea = 2, &
estimator_wnumber = 3, &
estimator_pcycle = 4, &
estimator_weighted = 5, &
estimator_normalization = 6
! superfluid density, denominator selector
INTEGER, PARAMETER, PUBLIC :: denominator_unity = 1, &
denominator_natoms = 2, &
denominator_inertia = 3, &
denominator_rperp2 = 4
! helium-sampling algorithms
INTEGER, PARAMETER, PUBLIC :: helium_sampling_ceperley = 0, &
helium_sampling_worm = 1
! distribution types for sampling path lengths
INTEGER, PARAMETER, PUBLIC :: helium_mdist_singlev = 1, &
helium_mdist_uniform = 2, &
helium_mdist_linear = 3, &
helium_mdist_quadratic = 4, &
helium_mdist_exponential = 5, &
helium_mdist_gaussian = 6
INTEGER, PARAMETER, PUBLIC :: perm_plain = 1, &
perm_cycle = 2
! Free Energy methods
INTEGER, PARAMETER, PUBLIC :: do_fe_meta = 0, &
do_fe_ui = 1, &
do_fe_ac = 2
INTEGER, PARAMETER, PUBLIC :: do_wall_none = 0, &
do_wall_reflective = 1, &
do_wall_quadratic = 2, &
do_wall_quartic = 3, &
do_wall_gaussian = 4
INTEGER, PARAMETER, PUBLIC :: do_wall_p = 0, &
do_wall_m = 1
! Output formats
INTEGER, PARAMETER, PUBLIC :: dump_atomic = 1, &
dump_xmol = 2, &
dump_dcd = 3, &
dump_pdb = 4, &
dump_dcd_aligned_cell = 5
INTEGER, PARAMETER, PUBLIC :: fmt_id_xyz = 1, &
fmt_id_pdb = 2
INTEGER, PARAMETER, PUBLIC :: do_qmmm_none = 0, &
do_qmmm_coulomb = 1, &
do_qmmm_gauss = 2, &
do_qmmm_swave = 3, &
do_qmmm_pcharge = 4, &
do_qmmm_link_imomm = 1, &
do_qmmm_link_gho = 2, &
do_qmmm_link_pseudo = 3, &
do_qmmm_center_none = 0, &
do_qmmm_center_grid = 1, &
do_qmmm_wall_none = 0, &
do_qmmm_wall_reflective = 1, &
do_qmmm_wall_quadratic = 2, &
do_qmmm_image_calcmatrix = 0, &
do_qmmm_image_iter = 1
INTEGER, PARAMETER, PUBLIC :: calc_always = 0, &
calc_once = 1, &
calc_once_done = 2
INTEGER, PARAMETER, PUBLIC :: do_fm_mom_conserv_none = 0, &
do_fm_mom_conserv_equal_f = 1, &
do_fm_mom_conserv_equal_a = 2
INTEGER, PARAMETER, PUBLIC :: do_fm_mom_conserv_core = 0, &
do_fm_mom_conserv_qm = 1, &
do_fm_mom_conserv_buffer = 2
INTEGER, PARAMETER, PUBLIC :: do_region_global = 0, &
do_region_molecule = 1, &
do_region_massive = 2, &
do_region_none = 3, &
do_region_defined = 4, &
do_bondparm_covalent = 0, &
do_bondparm_vdw = 1, &
do_skip_11 = 0, &
do_skip_12 = 1, &
do_skip_13 = 2, &
do_skip_14 = 3, &
do_conn_psf = 1, &
do_conn_psf_u = 2, &
do_conn_generate = 3, &
do_conn_off = 4, &
do_conn_mol_set = 5, &
do_conn_g87 = 6, &
do_conn_g96 = 7, &
do_conn_amb7 = 8, &
do_conn_user = 9, &
do_coord_off = 0, &
do_coord_pdb = 1, &
do_coord_xyz = 2, &
do_coord_g96 = 3, &
do_coord_crd = 4, &
do_coord_cif = 5, &
do_coord_xtl = 6, &
do_coord_cp2k = 7
INTEGER, PARAMETER, PUBLIC :: do_stress_none = 0, &
do_stress_analytical = 1, &
do_stress_numerical = 2, &
do_stress_diagonal_anal = 3, &
do_stress_diagonal_numer = 4
INTEGER, PARAMETER, PUBLIC :: do_mc_traditional = 0, &
do_mc_gemc_nvt = 1, &
do_mc_gemc_npt = 2, &
do_mc_virial = 3
INTEGER, PARAMETER, PUBLIC :: do_loc_none = 0, &
do_loc_jacobi = 1, &
do_loc_crazy = 2, &
do_loc_direct = 3, &
do_loc_l1_norm_sd = 4, &
do_loc_scdm = 5, &
do_loc_gapo = 6
INTEGER, PARAMETER, PUBLIC :: do_loc_cpo_atomic = 0, &
do_loc_cpo_restart = 1, &
do_loc_cpo_random = 2
INTEGER, PARAMETER, PUBLIC :: do_loc_cpo_space_wan = 0, &
do_loc_cpo_space_nmo = 1
INTEGER, PARAMETER, PUBLIC :: do_loc_min = 0, &
do_loc_max = 1, &
op_loc_berry = 0, &
op_loc_boys = 1, &
op_loc_pipek = 2, &
op_loc_l1_norm = 3, &
state_loc_all = 0, &
state_loc_range = 1, &
state_loc_list = 2, &
energy_loc_range = 3, &
state_loc_none = 4, &
state_loc_mixed = 5
INTEGER, PARAMETER, PUBLIC :: do_loc_homo = 0, &
do_loc_lumo = 1, &
do_loc_both = 2, &
do_loc_mixed = 3
INTEGER, PARAMETER, PUBLIC :: orb_s = 0, &
orb_px = 1, &
orb_py = 2, &
orb_pz = 3, &
orb_dxy = 4, &
orb_dyz = 5, &
orb_dzx = 6, &
orb_dx2 = 7, &
orb_dy2 = 8, &
orb_dz2 = 9
INTEGER, PARAMETER, PUBLIC :: use_mom_ref_com = 0, &
use_mom_ref_coac = 1, &
use_mom_ref_user = 2, &
use_mom_ref_zero = 3
INTEGER, PARAMETER, PUBLIC :: current_gauge_r = 1, &
current_gauge_r_and_step_func = 2, &
current_gauge_atom = 3, &
current_orb_center_wannier = 1, &
current_orb_center_common = 2, &
current_orb_center_atom = 3, &
current_orb_center_box = 4
INTEGER, PARAMETER, PUBLIC :: ot_mini_sd = 1, ot_mini_cg = 2, ot_mini_diis = 3, ot_mini_broyden = 4
INTEGER, PARAMETER, PUBLIC :: ot_algo_taylor_or_diag = 1, ot_algo_irac = 2
INTEGER, PARAMETER, PUBLIC :: ot_chol_irac = 1, ot_poly_irac = 2, ot_lwdn_irac = 3
INTEGER, PARAMETER, PUBLIC :: ls_none = 1, ls_2pnt = 2, ls_3pnt = 3, ls_gold = 4, ls_fit = 5
INTEGER, PARAMETER, PUBLIC :: ot_precond_none = 0, &
ot_precond_full_single = 1, &
ot_precond_full_kinetic = 2, &
ot_precond_s_inverse = 3, &
ot_precond_full_all = 5, &
ot_precond_full_single_inverse = 6, &
precond_mlp = 7
INTEGER, PARAMETER, PUBLIC :: ot_precond_solver_default = 1, &
ot_precond_solver_inv_chol = 2, &
ot_precond_solver_direct = 3, &
ot_precond_solver_update = 4
INTEGER, PARAMETER, PUBLIC :: diag_standard = 1, &
diag_ot = 2, &
diag_block_krylov = 3, &
diag_block_davidson = 4, &
diag_filter_matrix = 5
INTEGER, PARAMETER, PUBLIC :: default_lbfgs_method_id = 1, &
default_bfgs_method_id = 2, &
default_cg_method_id = 3
INTEGER, PARAMETER, PUBLIC :: default_minimization_method_id = 1, &
default_ts_method_id = 2, &
default_cell_method_id = 3, &
default_shellcore_method_id = 4
INTEGER, PARAMETER, PUBLIC :: none_ts_method_id = 0, &
default_dimer_method_id = 1
INTEGER, PARAMETER, PUBLIC :: do_first_rotation_step = 0, &
do_second_rotation_step = 1, &
do_third_rotation_step = 2
INTEGER, PARAMETER, PUBLIC :: default_cell_geo_opt_id = 0, &
default_cell_md_id = 1, &
default_cell_direct_id = 2
INTEGER, PARAMETER, PUBLIC :: xc_funct_no_shortcut = 0, &
xc_funct_blyp = 1, &
xc_funct_pade = 2, &
xc_funct_pbe = 3, &
xc_funct_tpss = 4, &
xc_funct_hcth120 = 5, &
xc_funct_olyp = 6, &
xc_funct_bp = 7, &
xc_none = 8, &
xc_funct_xwpbe = 9, &
xc_funct_b3lyp = 10, &
xc_funct_pbe0 = 11, &
xc_funct_beefvdw = 12
INTEGER, PARAMETER, PUBLIC :: fxc_none = 0, &
fxc_funct_pade = 1, &
fxc_funct_lda = 2, &
fxc_funct_gga = 3
INTEGER, PARAMETER, PUBLIC :: sic_none = 0, &
sic_mauri_us = 1, &
sic_mauri_spz = 2, &
sic_ad = 3, &
sic_eo = 4
INTEGER, PARAMETER, PUBLIC :: sic_list_all = 1, &
sic_list_unpaired = 2
INTEGER, PARAMETER, PUBLIC :: tddfpt_singlet = 0, &
tddfpt_triplet = 1, &
tddfpt_spin_cons = 2, &
tddfpt_spin_flip = 3
INTEGER, PARAMETER, PUBLIC :: tddfpt_lanczos = 0, &
tddfpt_davidson = 1
INTEGER, PARAMETER, PUBLIC :: tddfpt_kernel_none = 2, &
tddfpt_kernel_full = 1, &
tddfpt_kernel_stda = 0
INTEGER, PARAMETER, PUBLIC :: oe_none = 0, &
oe_lb = 1, &
oe_gllb = 2, &
oe_saop = 3, &
oe_sic = 44, &
oe_shift = 4
INTEGER, PARAMETER, PUBLIC :: no_excitations = 0, &
tddfpt_excitations = 1
INTEGER, PARAMETER, PUBLIC :: xc_vdw_fun_none = 100, &
xc_vdw_fun_pairpot = 101, &
xc_vdw_fun_nonloc = 102
INTEGER, PARAMETER, PUBLIC :: vdw_pairpot_dftd2 = 1, &
vdw_pairpot_dftd3 = 2, &
vdw_pairpot_dftd3bj = 3, &
vdw_pairpot_dftd4 = 4
INTEGER, PARAMETER, PUBLIC :: vdw_nl_DRSLL = 1, &
vdw_nl_LMKLL = 2, &
vdw_nl_RVV10 = 3
! Input constants for relativistic calculations
INTEGER, PARAMETER, PUBLIC :: rel_none = 0, &
rel_dkh = 1, &
rel_zora = 2
INTEGER, PARAMETER, PUBLIC :: rel_zora_full = 100, &
rel_zora_mp = 101, &
rel_sczora_mp = 102
INTEGER, PARAMETER, PUBLIC :: rel_trans_full = 0, &
rel_trans_molecule = 1, &
rel_trans_atom = 2
INTEGER, PARAMETER, PUBLIC :: rel_pot_full = 0, &
rel_pot_erfc = 1
INTEGER, PARAMETER, PUBLIC :: do_add = 1, &
do_remove = 2
INTEGER, PARAMETER, PUBLIC :: xc_pot_energy_none = 0, &
xc_pot_energy_xc_functional = 1, &
xc_pot_energy_sum_eigenvalues = 2
INTEGER, PARAMETER, PUBLIC :: xc_pot_none = 1000, &
xc_pot_saop = 1001
INTEGER, PARAMETER, PUBLIC :: xtb_vdw_type_none = 0, &
xtb_vdw_type_d3 = 1, &
xtb_vdw_type_d4 = 2
! Hirshfeld partitioning
INTEGER, PARAMETER, PUBLIC :: shape_function_gaussian = 1, &
shape_function_density = 2
INTEGER, PARAMETER, PUBLIC :: ref_charge_atomic = 100, &
ref_charge_mulliken = 200
INTEGER, PARAMETER, PUBLIC :: radius_covalent = 10, &
radius_user = 11, &
radius_single = 12, &
radius_vdw = 13, &
radius_default = 14
! Voronoi integration
INTEGER, PARAMETER, PUBLIC :: voro_radii_unity = 100, &
voro_radii_vdw = 101, &
voro_radii_cov = 102, &
voro_radii_user = 103
! BQB Format
INTEGER, PARAMETER, PUBLIC :: bqb_opt_off = 100, &
bqb_opt_quick = 101, &
bqb_opt_normal = 102, &
bqb_opt_patient = 103, &
bqb_opt_exhaustive = 104
! MAO
INTEGER, PARAMETER, PUBLIC :: mao_basis_orb = 2000, &
mao_basis_prim = 2001, &
mao_basis_ext = 2002
! IAO
INTEGER, PARAMETER, PUBLIC :: do_iaoloc_pm2 = 100, &
do_iaoloc_pm4 = 200, &
do_iaoloc_l1 = 300, &
do_iaoloc_enone = 1000, &
do_iaoloc_energy = 1001, &
do_iaoloc_occ = 1002
! X-Ray spectra Calculation
INTEGER, PARAMETER, PUBLIC :: xas_none = 0, &
xas_tp_hh = 1, &
xas_tp_fh = 2, &
xes_tp_val = 3, &
xas_tp_xhh = 4, &
xas_tp_xfh = 5, &
xas_dscf = 6, &
xas_tp_flex = 7
INTEGER, PARAMETER, PUBLIC :: xas_not_excited = 0, &
xas_1s_type = 1, &
xas_2s_type = 2, &
xas_2p_type = 3, &
xas_3s_type = 4, &
xas_3p_type = 5, &
xas_3d_type = 6, &
xas_4s_type = 7, &
xas_4p_type = 8, &
xas_4d_type = 9, &
xas_4f_type = 10
INTEGER, PARAMETER, PUBLIC :: xas_dip_len = 1, &
xas_dip_vel = 2
INTEGER, PARAMETER, PUBLIC :: xas_scf_default = 0, &
xas_scf_general = 1
! Time-dependent XAS
INTEGER, PARAMETER, PUBLIC :: xas_tdp_by_index = 1, &
xas_tdp_by_kind = 2, &
xas_tdp_roks = 1, &
xas_tdp_uks = 2
! Form of dipole operator for TDDFPT oscillator strength calculation
INTEGER, PARAMETER, PUBLIC :: tddfpt_dipole_berry = 1, &
tddfpt_dipole_length = 2, &
tddfpt_dipole_velocity = 3
! XC Kernel derivative methods for forces
INTEGER, PARAMETER, PUBLIC :: xc_kernel_method_best = 100, &
xc_kernel_method_analytic = 101, &
xc_kernel_method_numeric = 102
! Linear Response for properties
INTEGER, PARAMETER, PUBLIC :: lr_none = 0, &
lr_chemshift = 1, &
lr_gtensor = 2, &
lr_current = 3
! EIP models
INTEGER, PARAMETER, PUBLIC :: use_bazant_eip = 1, &
use_lenosky_eip = 2
! ddapc restraint forms
INTEGER, PARAMETER, PUBLIC :: do_ddapc_restraint = 773, &
do_ddapc_constraint = 774
! outer scf types
INTEGER, PARAMETER, PUBLIC :: outer_scf_ddapc_constraint = 123, &
outer_scf_s2_constraint = 124, &
outer_scf_becke_constraint = 125, &
outer_scf_none = 126, &
outer_scf_basis_center_opt = 127, &
outer_scf_cdft_constraint = 128, &
outer_scf_hirshfeld_constraint = 129
! outer scf optimizers
INTEGER, PARAMETER, PUBLIC :: outer_scf_optimizer_sd = 1001, &
outer_scf_optimizer_diis = 1002, &
outer_scf_optimizer_none = 1003, &
outer_scf_optimizer_bisect = 1004, &
outer_scf_optimizer_broyden = 1005, &
outer_scf_optimizer_newton = 1006, &
outer_scf_optimizer_secant = 1007, &
outer_scf_optimizer_newton_ls = 1008
! outer scf broyden optimizer types
INTEGER, PARAMETER, PUBLIC :: broyden_type_1 = 1101, &
broyden_type_1_explicit = 1102, &
broyden_type_2 = 1103, &
broyden_type_2_explicit = 1104, &
broyden_type_1_ls = 1105, &
broyden_type_1_explicit_ls = 1106, &
broyden_type_2_ls = 1107, &
broyden_type_2_explicit_ls = 1108
! finite difference types for calculation of inverse jacobian
INTEGER, PARAMETER, PUBLIC :: jacobian_fd1 = 1, &
jacobian_fd1_backward = 2, &
jacobian_fd2 = 3, &
jacobian_fd2_backward = 4, &
jacobian_fd1_central = 5
! s2 restraint forms
INTEGER, PARAMETER, PUBLIC :: do_s2_restraint = 872, &
do_s2_constraint = 873
! Becke cutoff schemes
INTEGER, PARAMETER, PUBLIC :: becke_cutoff_global = 790, &
becke_cutoff_element = 791
! CDFT constraint and control types
INTEGER, PARAMETER, PUBLIC :: ot2cdft = 101, &
cdft2ot = 102
! CDFT constraint type definitions
INTEGER, PARAMETER, PUBLIC :: cdft_charge_constraint = 820, &
cdft_magnetization_constraint = 821, &
cdft_alpha_constraint = 822, &
cdft_beta_constraint = 823
! Mixed CDFT calculation run types
INTEGER, PARAMETER, PUBLIC :: mixed_cdft_serial = 90, &
mixed_cdft_parallel_nobuild = 91, &
mixed_cdft_parallel = 92
! ROKS schemes
INTEGER, PARAMETER, PUBLIC :: general_roks = 1, &
high_spin_roks = 2
! mixing of force envs
INTEGER, PARAMETER, PUBLIC :: mix_linear_combination = 701, &
mix_minimum = 702, &
mix_coupled = 703, &
mix_restrained = 704, &
mix_generic = 705, &
mix_mymix = 706, &
mix_cdft = 707
! cost models for distribution 2d
INTEGER, PARAMETER, PUBLIC :: model_block_count = 453, &
model_block_surface = 454, &
model_block_lmax = 455
! clustering methods
INTEGER, PARAMETER, PUBLIC :: clustering_none = 0, &
clustering_box = 1, &
clustering_h_on_heavier = 2, &
clustering_small_on_larger = 3
! HFX potential type (ri_default for RI but used with potentials)
INTEGER, PARAMETER, PUBLIC :: do_potential_coulomb = 1, &
do_potential_short = 2, &
do_potential_long = 3, &
do_potential_mix_cl = 4, &
do_potential_gaussian = 5, &
do_potential_mix_lg = 6, &
do_potential_id = 7, &
do_potential_truncated = 8, &
do_potential_mix_cl_trunc = 9, &
do_potential_TShPSC = 1009, &
ri_default = 10001
! HFX periodic number of shells
INTEGER, PARAMETER, PUBLIC :: do_hfx_auto_shells = -1
! adiabatic hybrid type
INTEGER, PARAMETER, PUBLIC :: do_adiabatic_hybrid_mcy3 = 1
! adiabatic model type
INTEGER, PARAMETER, PUBLIC :: do_adiabatic_model_pade = 1
! HFX evaluation type
INTEGER, PARAMETER, PUBLIC :: hfx_do_eval_energy = 1, &
hfx_do_eval_forces = 2
! HFX RI matrix methods
INTEGER, PARAMETER, PUBLIC :: hfx_ri_do_2c_iter = 1, &
hfx_ri_do_2c_diag = 2, &
hfx_ri_do_2c_cholesky = 3
! mode selctive vibrational analysis
INTEGER, PARAMETER, PUBLIC :: ms_guess_bfgs = 1, &
ms_guess_atomic = 2, &
ms_guess_restart = 3, &
ms_guess_restart_vec = 4, &
ms_guess_molden = 5
! BASIS SET PARAMETER
! This parameter identifies basis sets
INTEGER, PARAMETER, PUBLIC :: use_orb_basis_set = 1, &
use_aux_fit_basis_set = 2, &
use_aux_basis_set = 3, &
use_ri_aux_basis_set = 4, &
use_lri_basis_set = 5, &
use_p_lri_basis_set = 6
! ADMM PARAMETER
! This parameter defines the method to use for the purification
INTEGER, PARAMETER, PUBLIC :: do_admm_purify_none = 1, &
do_admm_purify_cauchy = 2, &
do_admm_purify_cauchy_subspace = 3, &
do_admm_purify_mo_diag = 4, &
do_admm_purify_mo_no_diag = 5, &
do_admm_purify_mcweeny = 6, &
do_admm_purify_none_dm = 7
! This parameter defines when to use blocking
INTEGER, PARAMETER, PUBLIC :: do_admm_basis_projection = 0, &
do_admm_blocking_purify_full = 1, &
do_admm_blocked_projection = 2, &
do_admm_charge_constrained_projection = 3
! This parameter defines when to use blocking
INTEGER, PARAMETER, PUBLIC :: do_admm_aux_exch_func_default = 0, &
do_admm_aux_exch_func_pbex = 1, &
do_admm_aux_exch_func_none = 2, &
do_admm_aux_exch_func_opt = 3, &
do_admm_aux_exch_func_bee = 4, &
do_admm_aux_exch_func_default_libxc = 5, &
do_admm_aux_exch_func_pbex_libxc = 6, &
do_admm_aux_exch_func_opt_libxc = 7, &
do_admm_aux_exch_func_bee_libxc = 8, &
do_admm_aux_exch_func_sx_libxc = 9
! Define scaling of the exchange correction
INTEGER, PARAMETER, PUBLIC :: do_admm_exch_scaling_none = 0, &
do_admm_exch_scaling_merlot = 1
! ADMM TYPES
INTEGER, PARAMETER, PUBLIC :: no_admm_type = 0, &
admm1_type = 1, &
admm2_type = 2, &
admms_type = 3, &
admmp_type = 4, &
admmq_type = 5
! Define DFT+U method identifier codes
INTEGER, PARAMETER, PUBLIC :: plus_u_lowdin = 1, &
plus_u_mulliken = 2, &
plus_u_mulliken_charges = 3
! Define identifier codes for smearing method
INTEGER, PARAMETER, PUBLIC :: smear_energy_window = 1, &
smear_fermi_dirac = 2, &
smear_list = 3
! Define identifier codes for mixing method
INTEGER, PARAMETER, PUBLIC :: no_mix = 0, &
direct_p_mix = 1, &
kerker_mix = 2, &
pulay_mix = 3, &
broy_mix = 4, &
broy_mix_new = 5, &
multisec_mix = 6
! FFT library
! these might need sync with fft_lib.F
INTEGER, PARAMETER, PUBLIC :: do_fft_sg = 1, &
do_fft_fftw3 = 3
INTEGER, PARAMETER, PUBLIC :: fftw_plan_estimate = 1, &
fftw_plan_measure = 2, &
fftw_plan_patient = 3, &
fftw_plan_exhaustive = 4
! Local DGEMM library
INTEGER, PARAMETER, PUBLIC :: do_dgemm_spla = 1, &
do_dgemm_blas = 2
!real time propagation
INTEGER, PARAMETER, PUBLIC :: do_taylor = 1, &
do_pade = 2, &
do_arnoldi = 3, &
do_bch = 4, &
do_exact = 5
INTEGER, PARAMETER, PUBLIC :: do_etrs = 1, &
do_cn = 2, &
do_em = 3
INTEGER, PARAMETER, PUBLIC :: use_scf_wfn = 1, &
use_restart_wfn = 2, &
use_rt_restart = 3
INTEGER, PARAMETER, PUBLIC :: constant_env = 1, &
gaussian_env = 2, &
ramp_env = 3, &
custom_env = 4
INTEGER, PARAMETER, PUBLIC :: rtp_method_tddft = 1, &
rtp_method_bse = 2
INTEGER, PARAMETER, PUBLIC :: rtp_bse_ham_ks = 1, &
rtp_bse_ham_g0w0 = 2
! type of reference for RTP%PRINT%PROJECTION_MO
INTEGER, PARAMETER, PUBLIC :: proj_mo_ref_scf = 1, &
proj_mo_ref_xas_tdp = 2
! how to solve polarizable force fields
INTEGER, PARAMETER, PUBLIC :: do_fist_pol_none = 1, &
do_fist_pol_sc = 2, &
do_fist_pol_cg = 3
! some dm_ls_scf parameters
INTEGER, PARAMETER, PUBLIC :: ls_s_preconditioner_none = 7, &
ls_s_preconditioner_atomic = 13, &
ls_s_preconditioner_molecular = 17
INTEGER, PARAMETER, PUBLIC :: ls_cluster_atomic = 111, &
ls_cluster_molecular = 112
INTEGER, PARAMETER, PUBLIC :: ls_s_inversion_hotelling = 3, &
ls_s_inversion_sign_sqrt = 5, &
ls_s_inversion_none = 6
INTEGER, PARAMETER, PUBLIC :: ls_s_sqrt_ns = 1, &
ls_s_sqrt_proot = 2
INTEGER, PARAMETER, PUBLIC :: ls_scf_sign = 17, ls_scf_trs4 = 18, &
ls_scf_tc2 = 19, ls_scf_pexsi = 20
INTEGER, PARAMETER, PUBLIC :: ls_scf_sign_ns = 1, ls_scf_sign_proot = 2, ls_scf_sign_submatrix = 3
INTEGER, PARAMETER, PUBLIC :: ls_scf_submatrix_sign_ns = 1, ls_scf_submatrix_sign_direct = 2, &
ls_scf_submatrix_sign_direct_muadj = 3, ls_scf_submatrix_sign_direct_muadj_lowmem = 4
INTEGER, PARAMETER, PUBLIC :: ls_scf_line_search_3point = 3, &
ls_scf_line_search_3point_2d = 6
! some ZMP paramenters
INTEGER, PARAMETER, PUBLIC :: use_coulomb = 1, &
use_diff = 2, &
use_no = 3
! parameters for ALMO methods
INTEGER, PARAMETER, PUBLIC :: almo_domain_layout_orbital = 1, &
almo_domain_layout_atomic = 10, &
almo_domain_layout_molecular = 100
INTEGER, PARAMETER, PUBLIC :: almo_mat_distr_atomic = 1, &
almo_mat_distr_molecular = 2
INTEGER, PARAMETER, PUBLIC :: almo_constraint_block_diagonal = 0, &
almo_constraint_distance = 1, &
almo_constraint_ao_overlap = 2