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QCaml/run_mp2.ml

82 lines
2.2 KiB
OCaml

open Lacaml.D
let () =
let open Command_line in
begin
set_header_doc (Sys.argv.(0) ^ " - QCaml command");
set_description_doc "Runs a Hartree-Fock 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='g' ; long="guess" ; opt=Optional;
arg=With_arg "<string>";
doc="Guess with another basis set."; } ;
]
end;
let ppf =
if Parallel.master then Format.std_formatter
else Printing.ppf_dev_null
in
let basis_file = Util.of_some @@ Command_line.get "basis" in
let nuclei_file = Util.of_some @@ Command_line.get "xyz" in
let charge =
match Command_line.get "charge" with
| Some x -> int_of_string x
| None -> 0
in
let multiplicity =
match Command_line.get "multiplicity" with
| Some x -> int_of_string x
| None -> 1
in
let s = Simulation.of_filenames
~charge ~multiplicity ~nuclei:nuclei_file basis_file in
let guess =
match Command_line.get "guess" with
| None -> `Huckel
| Some filename ->
let s_guess = Simulation.of_filenames
~charge ~multiplicity ~nuclei:nuclei_file filename in
let hf = HartreeFock.make s_guess in
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let guess_mos =
MOBasis.of_hartree_fock hf
|> MOBasis.of_mo_basis s
in
`Matrix (MOBasis.mo_coef guess_mos)
in
let hf = HartreeFock.make ~guess s in
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let e_hf = HartreeFock.energy hf in
let mp2 = MP2.make ~frozen_core:true hf in
Format.fprintf ppf "@[MP2 = %15.10f@]@." mp2;
Format.fprintf ppf "@[E+MP2 = %15.10f@]@." (mp2 +. e_hf)