mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-07 06:33:38 +01:00
Anthony Scemama
c56c3ea851
- Implemented SRMC and DMC - Using (E_new+E_old)/2 in DMC weight reduces time step errors - Branching weight is present in E_loc accumulation - Introduces Error in Message.ml
105 lines
4.4 KiB
Plaintext
105 lines
4.4 KiB
Plaintext
ao_basis
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ao_num integer
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ao_prim_num integer (ao_basis_ao_num)
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ao_nucl integer (ao_basis_ao_num)
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ao_power integer (ao_basis_ao_num,3)
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ao_prim_num_max integer = maxval(ao_basis_ao_prim_num)
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ao_coef real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
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ao_expo real (ao_basis_ao_num,ao_basis_ao_prim_num_max)
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mo_basis
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mo_tot_num integer
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mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num)
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mo_classif character (mo_basis_mo_tot_num)
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mo_closed_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c')
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mo_active_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a')
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mo_virtual_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v')
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mo_energy real (mo_basis_mo_tot_num)
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mo_occ real (mo_basis_mo_tot_num)
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mo_symmetry character*(8) (mo_basis_mo_tot_num)
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electrons
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elec_alpha_num integer
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elec_beta_num integer
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elec_num integer = electrons_elec_alpha_num + electrons_elec_beta_num
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elec_walk_num_tot integer
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elec_walk_num integer
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elec_coord_pool real (electrons_elec_num+1,3,electrons_elec_coord_pool_size)
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elec_coord_pool_size integer
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elec_fitcusp_radius real
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nuclei
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nucl_num integer
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nucl_label character*(32) (nuclei_nucl_num)
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nucl_charge real (nuclei_nucl_num)
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nucl_coord real (nuclei_nucl_num,3)
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nucl_fitcusp_radius real (nuclei_nucl_num)
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spindeterminants
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n_det_alpha integer
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n_det_beta integer
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n_det integer
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n_int integer
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bit_kind integer
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n_states integer
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psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
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psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
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psi_coef_matrix_rows integer (spindeterminants_n_det)
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psi_coef_matrix_columns integer (spindeterminants_n_det)
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psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
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simulation
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do_run integer
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stop_time integer
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equilibration logical
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http_server character*(128)
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do_jast logical
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do_nucl_fitcusp logical
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method character*(32)
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block_time integer
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sampling character*(32)
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save_data logical
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time_step real
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print_level integer
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ci_threshold double precision
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md5_key character*(32)
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E_ref double precision
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srmc_projection_time real
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jastrow
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jast_type character*(32)
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jast_a_up_up real
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jast_a_up_dn real
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jast_b_up_up real
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jast_b_up_dn real
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jast_pen real (nuclei_nucl_num)
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jast_eeN_e_a real (nuclei_nucl_num)
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jast_eeN_e_b real (nuclei_nucl_num)
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jast_eeN_N real (nuclei_nucl_num)
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jast_core_a1 real (nuclei_nucl_num)
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jast_core_a2 real (nuclei_nucl_num)
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jast_core_b1 real (nuclei_nucl_num)
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jast_core_b2 real (nuclei_nucl_num)
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blocks
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empty integer
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pseudo
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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)
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do_pseudo logical
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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)
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pseudo_dz_k double precision (nuclei_nucl_num,pseudo_pseudo_klocmax)
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pseudo_dz_kl double precision (nuclei_nucl_num,pseudo_pseudo_kmax,pseudo_pseudo_lmax+1)
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pseudo_grid_rmax double precision
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pseudo_grid_size integer
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pseudo_klocmax integer
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pseudo_kmax integer
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pseudo_lmax integer
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pseudo_n_k integer (nuclei_nucl_num,pseudo_pseudo_klocmax)
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pseudo_n_kl integer (nuclei_nucl_num,pseudo_pseudo_kmax,pseudo_pseudo_lmax+1)
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pseudo_v_k double precision (nuclei_nucl_num,pseudo_pseudo_klocmax)
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pseudo_v_kl double precision (nuclei_nucl_num,pseudo_pseudo_kmax,pseudo_pseudo_lmax+1)
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