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Improved FCI and CAS

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This commit is contained in:
Anthony Scemama 2020-02-27 01:02:00 +01:00
parent 01b56ea5f8
commit f2b71bff7b
2 changed files with 72 additions and 19 deletions
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40
run_cas.ml
View File

@ -20,6 +20,14 @@ let () =
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."; } ;
@ -40,10 +48,19 @@ let () =
let charge =
match Command_line.get "charge" with
| Some x -> int_of_string x
| 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
@ -60,31 +77,35 @@ let () =
in
let hf = HartreeFock.make s in
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
if Parallel.master then
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let mos =
let mo_basis =
MOBasis.of_hartree_fock hf
in
let space =
DeterminantSpace.cas_of_mo_basis mos ~frozen_core:true n m
let frozen_core =
Command_line.get_bool "frozen-core"
in
let ci = CI.make space in
Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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
@ -97,3 +118,4 @@ let () =
|> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
*)
Format.fprintf ppf "@.";

51
run_fci.ml
View File

@ -1,8 +1,10 @@
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_description_doc "Runs a Full CI calculation";
set_specs
[ { short='b' ; long="basis" ; opt=Mandatory;
arg=With_arg "<string>";
@ -19,6 +21,14 @@ let () =
{ 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."; } ;
]
end;
@ -29,10 +39,19 @@ let () =
let charge =
match Command_line.get "charge" with
| Some x -> int_of_string x
| 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
@ -44,25 +63,37 @@ let () =
else Printing.ppf_dev_null
in
let s =
let simulation =
Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
in
let hf = HartreeFock.make s in
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let hf = HartreeFock.make simulation in
if Parallel.master then
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let mos =
let mo_basis =
MOBasis.of_hartree_fock hf
in
let space =
DeterminantSpace.fci_of_mo_basis ~frozen_core:false mos
let frozen_core =
Command_line.get_bool "frozen-core"
in
let ci = CI.make space in
Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
let space =
DeterminantSpace.fci_of_mo_basis ~frozen_core mo_basis
in
let ci = CI.make space ~n_states:state in
if Parallel.master then
Format.fprintf ppf "FCI energy : ";
Vec.iteri (fun i x -> if i <= state then
Format.fprintf ppf "%20.16f@; " (x +. Simulation.nuclear_repulsion simulation) )
(CI.eigenvalues ci);
(*
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 "@.";