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QCaml/run_cas.ml
2020-03-27 18:20:56 +01:00

120 lines
3.6 KiB
OCaml

let () =
let open Command_line in
begin
set_header_doc (Sys.argv.(0) ^ " - QCaml command");
set_description_doc "Runs a CAS-CI calculation";
set_specs
[ { short='b' ; long="basis" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the basis set"; } ;
{ short='x' ; long="xyz" ; opt=Mandatory;
arg=With_arg "<string>";
doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
{ short='m' ; long="multiplicity" ; opt=Optional;
arg=With_arg "<int>";
doc="Spin multiplicity (2S+1). Default is singlet"; } ;
{ short='c' ; long="charge" ; opt=Optional;
arg=With_arg "<int>";
doc="Total charge of the molecule. Default is 0"; } ;
{ short='f' ; long="frozen-core" ; opt=Optional;
arg=Without_arg ;
doc="Freeze core MOs. Default is false."; } ;
{ short='s' ; long="state" ; opt=Optional;
arg=With_arg "<int>";
doc="Requested state. Default is 1."; } ;
{ short='n' ; long="n_elec" ; opt=Mandatory;
arg=With_arg "<int>";
doc="Number of electrons in the active space."; } ;
{ short='o' ; long="n_orb" ; opt=Mandatory;
arg=With_arg "<int>";
doc="Number of MOs in the active space."; } ;
]
end;
(* Handle options *)
let basis_file = Util.of_some @@ Command_line.get "basis" in
let nuclei_file = Util.of_some @@ Command_line.get "xyz" in
let n = Util.of_some @@ Command_line.get "n_elec" |> int_of_string in
let m = Util.of_some @@ Command_line.get "n_orb" |> int_of_string in
let charge =
match Command_line.get "charge" with
| Some x -> ( if x.[0] = 'm' then
~- (int_of_string (String.sub x 1 (String.length x - 1)))
else
int_of_string x )
| None -> 0
in
let state =
match Command_line.get "state" with
| Some x -> int_of_string x
| None -> 1
in
let multiplicity =
match Command_line.get "multiplicity" with
| Some x -> int_of_string x
| None -> 1
in
let ppf =
if Parallel.master then Format.std_formatter
else Printing.ppf_dev_null
in
let s =
Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
in
let hf = HartreeFock.make s in
if Parallel.master then
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let mo_basis =
MOBasis.of_hartree_fock hf
in
let frozen_core =
Command_line.get_bool "frozen-core"
in
let space =
DeterminantSpace.cas_of_mo_basis ~frozen_core mo_basis n m
in
let ci = CI.make space ~n_states:state in
if Parallel.master then
Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
let pt2 = CI.pt2_mp ci in
Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
let pt2 = CI.pt2_en ci in
Format.fprintf ppf "CAS-EN2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
let pt2 = CI.pt2_en_reference ci in
Format.fprintf ppf "CAS-EN2 energy (reference) : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
(*
let variance = CI.variance ci in
Format.fprintf ppf "CAS variance : %20.16f@." variance
*)
(*
let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
Util.list_range 1 (DeterminantSpace.size space)
|> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
*)
Format.fprintf ppf "@.";