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Improved FCI and CAS
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parent
01b56ea5f8
commit
f2b71bff7b
36
run_cas.ml
36
run_cas.ml
@ -20,6 +20,14 @@ let () =
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arg=With_arg "<int>";
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doc="Total charge of the molecule. Default is 0"; } ;
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{ short='f' ; long="frozen-core" ; opt=Optional;
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arg=Without_arg ;
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doc="Freeze core MOs. Default is false."; } ;
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{ short='s' ; long="state" ; opt=Optional;
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arg=With_arg "<int>";
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doc="Requested state. Default is 1."; } ;
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{ short='n' ; long="n_elec" ; opt=Mandatory;
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arg=With_arg "<int>";
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doc="Number of electrons in the active space."; } ;
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@ -40,10 +48,19 @@ let () =
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let charge =
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match Command_line.get "charge" with
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| Some x -> int_of_string x
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| Some x -> ( if x.[0] = 'm' then
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~- (int_of_string (String.sub x 1 (String.length x - 1)))
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else
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int_of_string x )
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| None -> 0
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in
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let state =
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match Command_line.get "state" with
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| Some x -> int_of_string x
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| None -> 1
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in
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let multiplicity =
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match Command_line.get "multiplicity" with
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| Some x -> int_of_string x
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@ -60,16 +77,22 @@ let () =
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in
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let hf = HartreeFock.make s in
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if Parallel.master then
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Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
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let mos =
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let mo_basis =
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MOBasis.of_hartree_fock hf
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in
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let space =
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DeterminantSpace.cas_of_mo_basis mos ~frozen_core:true n m
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let frozen_core =
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Command_line.get_bool "frozen-core"
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in
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let ci = CI.make space in
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let space =
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DeterminantSpace.cas_of_mo_basis ~frozen_core mo_basis n m
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in
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let ci = CI.make space ~n_states:state in
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if Parallel.master then
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Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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(*
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@ -77,14 +100,12 @@ let () =
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Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
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*)
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(*
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let pt2 = CI.pt2_en ci in
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Format.fprintf ppf "CAS-EN2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
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let pt2 = CI.pt2_en_reference ci in
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Format.fprintf ppf "CAS-EN2 energy (reference) : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
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*)
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(*
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let variance = CI.variance ci in
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@ -97,3 +118,4 @@ let () =
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|> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
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*)
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Format.fprintf ppf "@.";
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49
run_fci.ml
49
run_fci.ml
@ -1,8 +1,10 @@
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open Lacaml.D
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let () =
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let open Command_line in
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begin
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set_header_doc (Sys.argv.(0) ^ " - QCaml command");
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set_description_doc "Runs a Hartree-Fock calculation";
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set_description_doc "Runs a Full CI calculation";
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set_specs
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[ { short='b' ; long="basis" ; opt=Mandatory;
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arg=With_arg "<string>";
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@ -19,6 +21,14 @@ let () =
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{ short='c' ; long="charge" ; opt=Optional;
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arg=With_arg "<int>";
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doc="Total charge of the molecule. Default is 0"; } ;
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{ short='f' ; long="frozen-core" ; opt=Optional;
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arg=Without_arg ;
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doc="Freeze core MOs. Default is false."; } ;
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{ short='s' ; long="state" ; opt=Optional;
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arg=With_arg "<int>";
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doc="Requested state. Default is 1."; } ;
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]
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end;
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@ -29,10 +39,19 @@ let () =
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let charge =
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match Command_line.get "charge" with
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| Some x -> int_of_string x
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| Some x -> ( if x.[0] = 'm' then
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~- (int_of_string (String.sub x 1 (String.length x - 1)))
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else
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int_of_string x )
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| None -> 0
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in
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let state =
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match Command_line.get "state" with
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| Some x -> int_of_string x
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| None -> 1
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in
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let multiplicity =
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match Command_line.get "multiplicity" with
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| Some x -> int_of_string x
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@ -44,25 +63,37 @@ let () =
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else Printing.ppf_dev_null
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in
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let s =
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let simulation =
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Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
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in
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let hf = HartreeFock.make s in
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let hf = HartreeFock.make simulation in
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if Parallel.master then
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Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
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let mos =
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let mo_basis =
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MOBasis.of_hartree_fock hf
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in
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let space =
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DeterminantSpace.fci_of_mo_basis ~frozen_core:false mos
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let frozen_core =
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Command_line.get_bool "frozen-core"
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in
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let ci = CI.make space in
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Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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let space =
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DeterminantSpace.fci_of_mo_basis ~frozen_core mo_basis
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in
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let ci = CI.make space ~n_states:state in
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if Parallel.master then
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Format.fprintf ppf "FCI energy : ";
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Vec.iteri (fun i x -> if i <= state then
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Format.fprintf ppf "%20.16f@; " (x +. Simulation.nuclear_repulsion simulation) )
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(CI.eigenvalues ci);
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(*
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let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
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Util.list_range 1 (DeterminantSpace.size space)
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|> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
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*)
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Format.fprintf ppf "@.";
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