mirror of https://gitlab.com/scemama/QCaml.git
Cleaned simulation
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b858e8a4b8
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8454863e91
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@ -2,17 +2,45 @@ type t =
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{
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elec_num : int;
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mo_basis : MOBasis.t;
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mo_class : MOClass.t;
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spindets : Spindeterminant.t array;
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}
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let fci_of_mo_basis mo_basis elec_num =
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let fci_of_mo_basis ?(frozen_core=true) mo_basis elec_num =
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let mo_num = MOBasis.size mo_basis in
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let ncore = (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2 in
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let mo_class =
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MOClass.of_list @@
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if frozen_core then
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List.concat [
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Util.list_range 1 ncore
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|> List.map (fun i -> MOClass.Core i) ;
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Util.list_range (ncore+1) mo_num
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|> List.map (fun i -> MOClass.Active i)
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]
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else
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Util.list_range 1 mo_num
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|> List.map (fun i -> MOClass.Active i)
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in
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let m l =
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List.fold_left (fun accu i -> let j = i-1 in Z.(logor accu (shift_left one j))
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) Z.zero l
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in
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let occ_mask = m (MOClass.core_mos mo_class)
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and active_mask = m (MOClass.active_mos mo_class)
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in
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let neg_active_mask = Z.neg active_mask in
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Format.printf "%a\n" Util.pp_bitstring occ_mask;
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Format.printf "%a\n" Util.pp_bitstring active_mask;
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Format.printf "%a\n" Util.pp_bitstring neg_active_mask;
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let spindets =
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Util.bit_permtutations elec_num mo_num
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|> List.filter (fun b -> Z.logand neg_active_mask b = occ_mask)
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|> List.map (fun b -> Spindeterminant.of_bitstring b)
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|> Array.of_list
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in
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{ elec_num ; mo_basis ; spindets }
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{ elec_num ; mo_basis ; mo_class ; spindets }
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let pp_spindet_space ppf t =
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@ -23,4 +51,3 @@ let pp_spindet_space ppf t =
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@ -0,0 +1,23 @@
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type t =
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{
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elec_num : int ; (** Number of electrons *)
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mo_basis : MOBasis.t ; (** MO basis on which the space is built *)
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mo_class : MOClass.t ; (** CI Classes of the MOs *)
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spindets : Spindeterminant.t array ; (** Spin-determinants belonging to the space *)
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}
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val fci_of_mo_basis : ?frozen_core:bool -> MOBasis.t -> int -> t
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(** Create a space of all possible ways to put [n_elec] electrons in the [Active] MOs.
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All other MOs are untouched.
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*)
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(** {2 Printing} *)
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val pp_spindet_space : Format.formatter -> t -> unit
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@ -7,34 +7,34 @@ open Constants
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module HF = HartreeFock_type
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module Si = Simulation
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type mo_class =
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| Core of int
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| Inactive of int
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| Active of int
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| Virtual of int
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| Deleted of int
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type mo_type =
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| RHF | ROHF | CASSCF
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| Natural of string
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| Localized of string
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| RHF | ROHF | CASSCF
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| Natural of string
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| Localized of string
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type t =
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{
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ao_basis : AOBasis.t; (* Atomic basis set on which the MOs are built. *)
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mo_type : mo_type; (* Kind of MOs (RHF, CASSCF, Localized... *)
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mo_class : mo_class array; (* CI-Class of the MOs *)
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mo_occupation : Vec.t; (* Occupation numbers *)
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mo_coef : Mat.t; (* Matrix of the MO coefficients in the AO basis *)
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eN_ints : NucInt.t lazy_t; (* Electron-nucleus potential integrals *)
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ee_ints : ERI.t lazy_t; (* Electron-electron potential integrals *)
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kin_ints : KinInt.t lazy_t; (* Kinetic energy integrals *)
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}
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{
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simulation : Simulation.t; (* Simulation which produced the MOs *)
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mo_type : mo_type; (* Kind of MOs (RHF, CASSCF, Localized...) *)
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mo_occupation : Vec.t; (* Occupation numbers *)
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mo_coef : Mat.t; (* Matrix of the MO coefficients in the AO basis *)
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eN_ints : NucInt.t lazy_t; (* Electron-nucleus potential integrals *)
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ee_ints : ERI.t lazy_t; (* Electron-electron potential integrals *)
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kin_ints : KinInt.t lazy_t; (* Kinetic energy integrals *)
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}
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let size t =
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Mat.dim2 t.mo_coef
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let simulation t = t.simulation
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let mo_type t = t.mo_type
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let ao_basis t = Si.ao_basis t.simulation
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let mo_occupation t = t.mo_occupation
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let mo_coef t = t.mo_coef
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let eN_ints t = Lazy.force t.eN_ints
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let ee_ints t = Lazy.force t.ee_ints
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let kin_ints t = Lazy.force t.kin_ints
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let mo_matrix_of_ao_matrix ~mo_coef ao_matrix =
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xt_o_x ~x:mo_coef ~o:ao_matrix
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@ -56,8 +56,8 @@ let four_index_transform ~mo_coef eri_ao =
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let ao_num_2 = ao_num * ao_num in
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let ao_mo_num = ao_num * mo_num in
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let range_mo = list_range ~start:1 mo_num in
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let range_ao = list_range ~start:1 ao_num in
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let range_mo = list_range 1 mo_num in
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let range_ao = list_range 1 ao_num in
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let u = Mat.create mo_num_2 mo_num
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and o = Mat.create ao_num ao_num_2
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@ -71,40 +71,40 @@ let four_index_transform ~mo_coef eri_ao =
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List.iter (fun l ->
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if abs_float mo_coef.{l,delta} > epsilon then
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begin
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let jk = ref 0 in
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List.iter (fun k ->
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List.iter (fun j ->
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incr jk;
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ERI.get_chem_all_i eri_ao ~j ~k ~l
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|> Array.iteri (fun i x -> o.{i+1,!jk} <- x)
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) range_ao
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) range_ao;
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(* o_i_jk *)
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begin
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let jk = ref 0 in
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List.iter (fun k ->
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List.iter (fun j ->
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incr jk;
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ERI.get_chem_all_i eri_ao ~j ~k ~l
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|> Array.iteri (fun i x -> o.{i+1,!jk} <- x)
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) range_ao
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) range_ao;
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(* o_i_jk *)
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let p =
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gemm ~transa:`T ~c:p o mo_coef
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(* p_jk_alpha = \sum_i o_i_jk c_i_alpha *)
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in
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let p' =
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Bigarray.reshape_2 (Bigarray.genarray_of_array2 p) ao_num ao_mo_num
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(* p_j_kalpha *)
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in
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let p =
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gemm ~transa:`T ~c:p o mo_coef
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(* p_jk_alpha = \sum_i o_i_jk c_i_alpha *)
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in
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let p' =
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Bigarray.reshape_2 (Bigarray.genarray_of_array2 p) ao_num ao_mo_num
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(* p_j_kalpha *)
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in
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let q =
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gemm ~transa:`T ~c:q p' mo_coef
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(* q_kalpha_beta = \sum_j p_j_kalpha c_j_beta *)
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in
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let q' =
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Bigarray.reshape_2 (Bigarray.genarray_of_array2 q) ao_num mo_num_2
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(* q_k_alphabeta = \sum_j p_j_kalpha c_j_beta *)
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in
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let q =
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gemm ~transa:`T ~c:q p' mo_coef
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(* q_kalpha_beta = \sum_j p_j_kalpha c_j_beta *)
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in
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let q' =
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Bigarray.reshape_2 (Bigarray.genarray_of_array2 q) ao_num mo_num_2
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(* q_k_alphabeta = \sum_j p_j_kalpha c_j_beta *)
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in
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ignore @@
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ignore @@
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gemm ~transa:`T ~beta:1. ~alpha:mo_coef.{l,delta} ~c:u q' mo_coef ;
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(* u_alphabeta_gamma = \sum_k q_k_alphabeta c_k_gamma *)
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end
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) range_ao;
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end
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) range_ao;
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let u =
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Bigarray.reshape
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(Bigarray.genarray_of_array2 u)
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@ -114,19 +114,21 @@ let four_index_transform ~mo_coef eri_ao =
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List.iter (fun gamma ->
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List.iter (fun beta ->
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List.iter (fun alpha ->
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let x = u.{alpha,beta,gamma} in
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if x <> 0. then
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let x = u.{alpha,beta,gamma} in
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if x <> 0. then
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ERI.set_chem eri_mo alpha beta gamma delta x
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) (list_range ~start:1 beta)
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) range_mo
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) (list_range ~start:1 delta)
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) range_mo;
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) (list_range 1 beta)
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) range_mo
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) (list_range 1 delta)
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) range_mo;
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Printf.eprintf "\n%!";
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eri_mo
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let make ~ao_basis ~mo_type ~mo_class ~mo_occupation ~mo_coef () =
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let make ~simulation ~mo_type ~mo_occupation ~mo_coef () =
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let ao_basis =
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Si.ao_basis simulation
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in
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let eN_ints = lazy (
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Lazy.force ao_basis.AOBasis.eN_ints
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|> NucInt.matrix
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@ -144,36 +146,23 @@ let make ~ao_basis ~mo_type ~mo_class ~mo_occupation ~mo_coef () =
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|> four_index_transform ~mo_coef
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)
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in
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{ ao_basis ; mo_type ; mo_class ; mo_occupation ; mo_coef ;
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{ simulation ; mo_type ; mo_occupation ; mo_coef ;
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eN_ints ; ee_ints ; kin_ints }
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let of_rhf ~frozen_core hf =
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let simulation = hf.HF.simulation in
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let nocc = hf.HF.nocc in
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let ncore =
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if frozen_core then Nuclei.small_core simulation.Si.nuclei
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else 0
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in
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let mo_num = Vec.dim hf.HF.eigenvalues in
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let ao_basis = simulation.Si.ao_basis in
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let mo_type = RHF in
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let mo_class =
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Array.init mo_num (fun i ->
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if (i < ncore) then Core i
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else
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if (i < nocc ) then Inactive i
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else Virtual i)
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in
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let of_rhf hf =
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let mo_num = Vec.dim hf.HF.eigenvalues in
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let mo_coef = hf.HF.eigenvectors in
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let simulation = hf.HF.simulation in
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let mo_type = RHF in
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let nocc = hf.HF.nocc in
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let mo_occupation =
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Array.init mo_num (fun i ->
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Array.init mo_num (fun i ->
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if i < nocc then 2. else 0.)
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|> Vec.of_array
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|> Vec.of_array
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in
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let mo_coef = hf.HF.eigenvectors in
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let result =
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make ~ao_basis ~mo_type ~mo_class ~mo_occupation ~mo_coef ()
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make ~simulation ~mo_type ~mo_occupation ~mo_coef ()
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in
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let () =
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@ -198,13 +187,14 @@ let of_rhf ~frozen_core hf =
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done;
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done;
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Printf.printf "Energy bi = %20.15f\n" !e2;
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Printf.printf "Energy = %20.15f\n" (simulation.Si.nuclear_repulsion +. !e +. !e2)
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Printf.printf "Energy = %20.15f\n" (Si.nuclear_repulsion simulation +. !e +. !e2)
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in
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result
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let of_hartree_fock ~frozen_core = function
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| HF.RHF hf -> of_rhf ~frozen_core hf
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| _ -> assert false
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let of_hartree_fock = function
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| HF.RHF hf -> of_rhf hf
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| _ -> assert false
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@ -1,45 +1,58 @@
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(** Data structure to represent the molecular orbitals. *)
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(** Data structure to represent the molecular orbitals.
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The MO indices start from 1.
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*)
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open Lacaml.D
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type mo_class =
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| Core of int
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| Inactive of int
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| Active of int
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| Virtual of int
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| Deleted of int
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type mo_type =
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| RHF | ROHF | CASSCF
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| Natural of string
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| Localized of string
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| RHF | ROHF | CASSCF
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| Natural of string
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| Localized of string
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type t = private
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{
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ao_basis : AOBasis.t; (* Atomic basis set on which the MOs are built. *)
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mo_type : mo_type; (* Kind of MOs (RHF, CASSCF, Localized... *)
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mo_class : mo_class array; (* CI-Class of the MOs *)
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mo_occupation : Vec.t; (* Occupation numbers *)
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mo_coef : Mat.t; (* Matrix of the MO coefficients in the AO basis *)
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eN_ints : NucInt.t lazy_t; (* Electron-nucleus potential integrals *)
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ee_ints : ERI.t lazy_t; (* Electron-electron potential integrals *)
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kin_ints : KinInt.t lazy_t; (* Kinetic energy integrals *)
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}
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type t
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(** {1 Accessors} *)
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val make : ao_basis:AOBasis.t ->
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mo_type:mo_type ->
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mo_class:mo_class array ->
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mo_occupation:Vec.t ->
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mo_coef:Mat.t ->
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unit -> t
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(** Function to build a data structure representing the molecular orbitals. *)
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val simulation : t -> Simulation.t
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(** Simulation which produced the MOs *)
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val of_hartree_fock : frozen_core:bool -> HartreeFock_type.t -> t
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(** Build MOs from a Restricted Hartree-Fock calculation. *)
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val mo_type : t -> mo_type
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(** Kind of MOs (RHF, CASSCF, Localized...) *)
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val ao_basis : t -> AOBasis.t
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(** Matrix of the MO coefficients in the AO basis *)
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val mo_occupation : t -> Vec.t
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(** Occupation numbers *)
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val mo_coef : t -> Mat.t
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(** Molecular orbitcal coefficients *)
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val eN_ints : t -> NucInt.t
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(** Electron-nucleus potential integrals *)
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val ee_ints : t -> ERI.t
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(** Electron-electron repulsion integrals *)
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val kin_ints : t -> KinInt.t
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(** Kinetic energy integrals *)
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val size : t -> int
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(** Number of molecular orbitals in the basis *)
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(** {1 Creators} *)
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val make : simulation:Simulation.t ->
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mo_type:mo_type ->
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mo_occupation:Vec.t ->
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mo_coef:Mat.t ->
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unit -> t
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(** Function to build a data structure representing the molecular orbitals. *)
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val of_hartree_fock : HartreeFock_type.t -> t
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(** Build MOs from a Restricted Hartree-Fock calculation. *)
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@ -0,0 +1,57 @@
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type mo_class =
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| Core of int (* Always doubly occupied *)
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| Inactive of int (* With 0,1 or 2 holes *)
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| Active of int (* With 0,1 or 2 holes or particles *)
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| Virtual of int (* With 0,1 or 2 particles *)
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| Deleted of int (* Always unoccupied *)
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type t = mo_class list
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let pp_mo_occ ppf = function
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| Core i -> Format.fprintf ppf "@[Core %d@]" i
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| Inactive i -> Format.fprintf ppf "@[Inactive %d@]" i
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| Active i -> Format.fprintf ppf "@[Active %d@]" i
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| Virtual i -> Format.fprintf ppf "@[Virtual %d@]" i
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| Deleted i -> Format.fprintf ppf "@[Deleted %d@]" i
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let of_list t = t
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let core_mos t =
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List.map (fun x ->
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match x with
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| Core i -> Some i
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| _ -> None) t
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|> Util.list_some
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let inactive_mos t =
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List.map (fun x ->
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match x with
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| Inactive i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let active_mos t =
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List.map (fun x ->
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match x with
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| Active i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let virtual_mos t =
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List.map (fun x ->
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match x with
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| Virtual i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let deleted_mos t =
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List.map (fun x ->
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match x with
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| Deleted i -> Some i
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| _ -> None ) t
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|> Util.list_some
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@ -0,0 +1,35 @@
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(** CI Classes of MOs : active, inactive, etc *)
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type mo_class =
|
||||
| Core of int (* Always doubly occupied *)
|
||||
| Inactive of int (* With 0,1 or 2 holes *)
|
||||
| Active of int (* With 0,1 or 2 holes or particles *)
|
||||
| Virtual of int (* With 0,1 or 2 particles *)
|
||||
| Deleted of int (* Always unoccupied *)
|
||||
|
||||
type t
|
||||
|
||||
(** Creation *)
|
||||
val of_list : mo_class list -> t
|
||||
|
||||
|
||||
val core_mos : t -> int list
|
||||
(** Returns a list containing the indices of the core MOs. *)
|
||||
|
||||
val active_mos : t -> int list
|
||||
(** Returns a list containing the indices of the active MOs. *)
|
||||
|
||||
val virtual_mos : t -> int list
|
||||
(** Returns a list containing the indices of the virtual MOs. *)
|
||||
|
||||
val inactive_mos : t -> int list
|
||||
(** Returns a list containing the indices of the inactive MOs. *)
|
||||
|
||||
val deleted_mos : t -> int list
|
||||
(** Returns a list containing the indices of the deleted MOs. *)
|
||||
|
||||
|
||||
(** {2 Printers} *)
|
||||
|
||||
val pp_mo_occ : Format.formatter -> mo_class -> unit
|
||||
|
||||
|
|
@ -5,10 +5,10 @@ LIBS=
|
|||
PKGS=
|
||||
OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamllflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags) $(mpi)
|
||||
|
||||
MLLFILES=$(wildcard */*.mll) $(wildcard *.mll) Utils/math_functions.c
|
||||
MLYFILES=$(wildcard */*.mly) $(wildcard *.mly)
|
||||
MLFILES= $(filter-out $(wildcard Parallel_*/*), $(wildcard */*.ml) $(wildcard *.ml) )
|
||||
MLIFILES=$(filter-out $(wildcard Parallel_*/*), $(wildcard */*.mli) $(wildcard *.mli) )
|
||||
MLLFILES=$(filter-out $(wildcard _build/*), $(wildcard */*.mll) $(wildcard *.mll)) Utils/math_functions.c
|
||||
MLYFILES=$(filter-out $(wildcard _build/*), $(wildcard */*.mly) $(wildcard *.mly))
|
||||
MLFILES= $(filter-out $(wildcard Parallel_*/*) $(wildcard _build/*), $(wildcard */*.ml) $(wildcard *.ml) )
|
||||
MLIFILES=$(filter-out $(wildcard Parallel_*/*) $(wildcard _build/*), $(wildcard */*.mli) $(wildcard *.mli) )
|
||||
|
||||
ALL_NATIVE=$(patsubst %.ml,%.native,$(wildcard run_*.ml))
|
||||
ALL_BYTE=$(patsubst %.ml,%.byte,$(wildcard run_*.ml))
|
||||
|
|
@ -16,6 +16,7 @@ ALL_EXE=$(ALL_BYTE) $(ALL_NATIVE)
|
|||
|
||||
.PHONY: default doc
|
||||
|
||||
|
||||
default: $(ALL_EXE) doc
|
||||
|
||||
tests: run_tests.native
|
||||
|
|
|
|||
|
|
@ -1,8 +1,7 @@
|
|||
open Util
|
||||
open Simulation
|
||||
|
||||
let make ?guess simulation =
|
||||
if simulation.electrons.Electrons.multiplicity = 1 then
|
||||
if (Simulation.electrons simulation).Electrons.multiplicity = 1 then
|
||||
RHF.make ?guess simulation
|
||||
else
|
||||
invalid_arg "UHF or ROHF not implemented"
|
||||
|
|
|
|||
|
|
@ -12,15 +12,15 @@ let make ?guess:(guess=`Huckel) ?max_scf:(max_scf=64) ?level_shift:(level_shift=
|
|||
|
||||
(* Number of occupied MOs *)
|
||||
let nocc =
|
||||
simulation.Si.electrons.El.n_alpha
|
||||
(Si.electrons simulation).El.n_alpha
|
||||
in
|
||||
|
||||
let nuclear_repulsion =
|
||||
simulation.Si.nuclear_repulsion
|
||||
Si.nuclear_repulsion simulation
|
||||
in
|
||||
|
||||
let ao_basis =
|
||||
simulation.Si.ao_basis
|
||||
Si.ao_basis simulation
|
||||
in
|
||||
|
||||
(* Initial guess *)
|
||||
|
|
|
|||
|
|
@ -7,6 +7,13 @@ type t = {
|
|||
nuclear_repulsion : float;
|
||||
}
|
||||
|
||||
let nuclei t = t.nuclei
|
||||
let charge t = t.charge
|
||||
let electrons t = t.electrons
|
||||
let basis t = t.basis
|
||||
let ao_basis t = t.ao_basis
|
||||
let nuclear_repulsion t = t.nuclear_repulsion
|
||||
|
||||
let make ?cartesian:(cartesian=false)
|
||||
?multiplicity:(multiplicity=1)
|
||||
?charge:(charge=0)
|
||||
|
|
|
|||
|
|
@ -0,0 +1,29 @@
|
|||
type t
|
||||
|
||||
val nuclei : t -> Nuclei.t
|
||||
(** Nuclear coordinates used in the smiulation *)
|
||||
|
||||
val charge : t -> Charge.t
|
||||
(** Total charge (electrons + nuclei) *)
|
||||
|
||||
val electrons : t -> Electrons.t
|
||||
(** Electrons used in the simulation *)
|
||||
|
||||
val basis : t -> Basis.t
|
||||
(** Basis set used to build the AOs *)
|
||||
|
||||
val ao_basis : t -> AOBasis.t
|
||||
(** Atomic basis set *)
|
||||
|
||||
val nuclear_repulsion : t -> float
|
||||
(** Nuclear repulsion energy *)
|
||||
|
||||
(** {1 Creation} *)
|
||||
|
||||
val make :
|
||||
?cartesian:bool ->
|
||||
?multiplicity:int -> ?charge:int -> nuclei:Nuclei.t -> Basis.t -> t
|
||||
|
||||
val of_filenames :
|
||||
?cartesian:bool ->
|
||||
?multiplicity:int -> ?charge:int -> nuclei:string -> string -> t
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
type t = int list
|
||||
|
||||
let to_int_list r = r
|
||||
|
||||
let expand_range r =
|
||||
match String.split_on_char '-' r with
|
||||
| s :: f :: [] ->
|
||||
begin
|
||||
let start = int_of_string s
|
||||
and finish = int_of_string f
|
||||
in
|
||||
assert (start <= finish) ;
|
||||
let rec do_work = function
|
||||
| i when i=finish -> [ i ]
|
||||
| i -> i::(do_work (i+1))
|
||||
in do_work start
|
||||
end
|
||||
| r :: [] -> int_of_string r
|
||||
| [] -> []
|
||||
| _ -> invalid_arg "Only one range expected"
|
||||
|
||||
|
||||
let of_string s =
|
||||
match s.[0] with
|
||||
| '0' .. '9' -> [ int_of_string s ]
|
||||
| _ ->
|
||||
assert (s.[0] = '[') ;
|
||||
assert (s.[(String.length s)-1] = ']') ;
|
||||
let s = String.sub s 1 ((String.length s) - 2) in
|
||||
let l = String_ext.split ~on:',' s in
|
||||
let l = List.map expand_range l in
|
||||
List.concat l
|
||||
|> List.sort_uniq compare
|
||||
|
||||
|
||||
let to_string l =
|
||||
"[" ^
|
||||
(List.map string_of_int l
|
||||
|> String.concat ",") ^
|
||||
"]"
|
||||
|
||||
|
||||
let pp_range ppf t =
|
||||
Format.fprintf "@[%s@]" ppf (to_string t)
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
(** A range is a sorted list of integers in an interval.
|
||||
|
||||
{[ "[36-53,72-107,126-131]" ]}
|
||||
represents the list of integers
|
||||
{[ [ 37 ; 37 ; 38 ; ... ; 52 ; 53 ; 72 ; 73 ; ... ; 106 ; 107 ; 126 ; 127 ; ...
|
||||
; 130 ; 131 ] ]}
|
||||
*)
|
||||
|
||||
type t
|
||||
|
||||
val of_string : string -> t
|
||||
(** Create from a string:
|
||||
|
||||
- "[a-b]" : range between a and b (included)
|
||||
- "[a]" : the list with only one integer a
|
||||
- "a" : equivalent to "[a]"
|
||||
*)
|
||||
|
||||
|
||||
val to_string : t -> string
|
||||
(** String representation. *)
|
||||
|
||||
|
||||
val to_int_list : t -> int list
|
||||
(** Transform into a list of ints. *)
|
||||
|
||||
(** {2 Printers} *)
|
||||
|
||||
val pp_range : Format.formatter -> t -> unit
|
||||
|
||||
|
|
@ -180,17 +180,21 @@ let list_some l =
|
|||
|
||||
(** {2 Stream functions} *)
|
||||
|
||||
let stream_range ?(start=0) n =
|
||||
let stream_range first last =
|
||||
Stream.from (fun i ->
|
||||
let result = i+start in
|
||||
if result <= n then
|
||||
let result = i+first in
|
||||
if result <= last then
|
||||
Some result
|
||||
else None
|
||||
)
|
||||
|
||||
|
||||
let list_range ?(start=0) n =
|
||||
Array.init n (fun i -> start+i) |> Array.to_list
|
||||
let list_range first last =
|
||||
let rec aux accu = function
|
||||
| 0 -> first :: accu
|
||||
| i -> aux ( (first+i)::accu ) (i-1)
|
||||
in
|
||||
aux [] (last-first)
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -66,12 +66,12 @@ val list_some : 'a option list -> 'a list
|
|||
(** Filters out all [None] elements of the list, and returns the elements without
|
||||
the [Some]. *)
|
||||
|
||||
val list_range : ?start:int -> int -> int list
|
||||
(** Returns a list [start ; start+1 ; ... ; start+n]. Default is [start=0]. *)
|
||||
val list_range : int -> int -> int list
|
||||
(** [list_range first last] returns a list [first; first+1 ; ... ; last-1 ; last ]. *)
|
||||
|
||||
(** {2 Useful streams} *)
|
||||
val stream_range : ?start:int -> int -> int Stream.t
|
||||
(** Returns a stream <start ; start+1 ; ... ; start+n>. Default is [start=0]. *)
|
||||
val stream_range : int -> int -> int Stream.t
|
||||
(** [stream_range first last] returns a stream <first ; first+1 ; ... ; last-1 ; last>. *)
|
||||
|
||||
|
||||
(** {2 Linear algebra } *)
|
||||
|
|
|
|||
|
|
@ -41,9 +41,9 @@ let run ~out =
|
|||
|
||||
let hf = HartreeFock.make s in
|
||||
let mos =
|
||||
MOBasis.of_hartree_fock ~frozen_core:true hf
|
||||
MOBasis.of_hartree_fock hf
|
||||
in
|
||||
let ee_ints = Lazy.force mos.MOBasis.ee_ints in
|
||||
let ee_ints = MOBasis.ee_ints mos in
|
||||
ERI.to_file ~filename:("mo.eri") ee_ints
|
||||
|
||||
let () =
|
||||
|
|
|
|||
|
|
@ -31,12 +31,12 @@ let run ~out =
|
|||
Simulation.of_filenames ~nuclei:nuclei_file basis_file
|
||||
in
|
||||
|
||||
print_endline @@ Nuclei.to_string s.Simulation.nuclei;
|
||||
print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
|
||||
print_endline "Nuclear repulsion : ";
|
||||
print_float s.Simulation.nuclear_repulsion; print_newline ();
|
||||
print_endline @@ Basis.to_string s.Simulation.basis;
|
||||
print_float @@ Simulation.nuclear_repulsion s; print_newline ();
|
||||
print_endline @@ Basis.to_string @@ Simulation.basis s;
|
||||
|
||||
let ao_basis = s.Simulation.ao_basis in
|
||||
let ao_basis = Simulation.ao_basis s in
|
||||
let overlap = Lazy.force ao_basis.AOBasis.overlap in
|
||||
let eN_ints = Lazy.force ao_basis.AOBasis.eN_ints in
|
||||
let kin_ints = Lazy.force ao_basis.AOBasis.kin_ints in
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@ let test_water_dz () =
|
|||
in
|
||||
|
||||
let ao_basis =
|
||||
simulation_closed_shell.Simulation.ao_basis
|
||||
Simulation.ao_basis simulation_closed_shell
|
||||
in
|
||||
Alcotest.run "Water, cc-pVDZ" [
|
||||
"AO_Basis", AOBasis.test_case ao_basis;
|
||||
|
|
|
|||
Loading…
Reference in New Issue