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qmcchem/ezfio_config/qmc.config
2022-01-14 12:40:31 +01:00

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ao_basis
ao_num integer
ao_prim_num integer (ao_basis_ao_num)
ao_nucl integer (ao_basis_ao_num)
ao_power integer (ao_basis_ao_num,3)
ao_prim_num_max integer = maxval(ao_basis_ao_prim_num)
ao_coef real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
ao_expo real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
mo_basis
mo_num integer
mo_coef real (ao_basis_ao_num,mo_basis_mo_num)
mo_classif character (mo_basis_mo_num)
mo_energy real (mo_basis_mo_num)
mo_occ real (mo_basis_mo_num)
mo_symmetry character*(8) (mo_basis_mo_num)
electrons
elec_alpha_num integer
elec_beta_num integer
elec_num integer = electrons_elec_alpha_num + electrons_elec_beta_num
elec_walk_num_tot integer
elec_walk_num integer
elec_coord_pool real (electrons_elec_num+1,3,electrons_elec_coord_pool_size)
elec_coord_pool_size integer
elec_fitcusp_radius real
nuclei
nucl_num integer
nucl_label character*(32) (nuclei_nucl_num)
nucl_charge real (nuclei_nucl_num)
nucl_coord real (nuclei_nucl_num,3)
spindeterminants
n_det_alpha integer
n_det_beta integer
n_det integer
n_int integer
bit_kind integer
n_states integer
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
psi_coef_matrix_rows integer (spindeterminants_n_det)
psi_coef_matrix_columns integer (spindeterminants_n_det)
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
n_svd_coefs_unique integer
n_svd_coefs integer
n_svd_selected integer
n_svd_toselect integer
psi_svd_alpha_unique double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs_unique,spindeterminants_n_states)
psi_svd_beta_unique double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs_unique,spindeterminants_n_states)
psi_svd_coefs_unique double precision (spindeterminants_n_svd_coefs_unique,spindeterminants_n_states)
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_coefs double precision (spindeterminants_n_svd_coefs,spindeterminants_n_states)
psi_svd_alpha_numselected integer (spindeterminants_n_svd_selected,spindeterminants_n_states)
psi_svd_beta_numselected integer (spindeterminants_n_svd_selected,spindeterminants_n_states)
psi_svd_alpha_numtoselect integer (spindeterminants_n_svd_toselect,spindeterminants_n_states)
psi_svd_beta_numtoselect integer (spindeterminants_n_svd_toselect,spindeterminants_n_states)
simulation
do_run integer
stop_time integer
equilibration logical
http_server character*(128)
do_jast logical
nucl_fitcusp_factor real
method character*(32)
block_time integer
sampling character*(32)
save_data logical
time_step real
print_level integer
ci_threshold double precision
md5_key character*(32)
E_ref double precision
E_trial double precision
srmc_projection_time real
jastrow
jast_type character*(32)
jast_a_up_up real
jast_a_up_dn real
jast_b_up_up real
jast_b_up_dn real
mu_erf real
jast_pen real (nuclei_nucl_num)
jast_eeN_e_a real (nuclei_nucl_num)
jast_eeN_e_b real (nuclei_nucl_num)
jast_eeN_N real (nuclei_nucl_num)
jast_core_a1 real (nuclei_nucl_num)
jast_core_a2 real (nuclei_nucl_num)
jast_core_b1 real (nuclei_nucl_num)
jast_core_b2 real (nuclei_nucl_num)
jast_1b_type integer
jast_1btanh_pen real (nuclei_nucl_num)
jast_1berf_pen real (nuclei_nucl_num)
jast_1bgauss_pen real (nuclei_nucl_num)
blocks
empty integer
pseudo
ao_pseudo_grid double precision (ao_basis_ao_num,pseudo_pseudo_lmax+pseudo_pseudo_lmax+1,pseudo_pseudo_lmax-0+1,nuclei_nucl_num,pseudo_pseudo_grid_size)
do_pseudo logical
mo_pseudo_grid double precision (ao_basis_ao_num,pseudo_pseudo_lmax+pseudo_pseudo_lmax+1,pseudo_pseudo_lmax-0+1,nuclei_nucl_num,pseudo_pseudo_grid_size)
pseudo_dz_k double precision (nuclei_nucl_num,pseudo_pseudo_klocmax)
pseudo_dz_kl double precision (nuclei_nucl_num,pseudo_pseudo_kmax,pseudo_pseudo_lmax+1)
pseudo_grid_rmax double precision
pseudo_grid_size integer
pseudo_klocmax integer
pseudo_kmax integer
pseudo_lmax integer
pseudo_n_k integer (nuclei_nucl_num,pseudo_pseudo_klocmax)
pseudo_n_kl integer (nuclei_nucl_num,pseudo_pseudo_kmax,pseudo_pseudo_lmax+1)
pseudo_v_k double precision (nuclei_nucl_num,pseudo_pseudo_klocmax)
pseudo_v_kl double precision (nuclei_nucl_num,pseudo_pseudo_kmax,pseudo_pseudo_lmax+1)