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)