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F12 with modifiable parameters

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This commit is contained in:
Anthony Scemama 2020-05-08 01:16:55 +02:00
parent 6b6dc3af24
commit 7b9bb6aca6
2 changed files with 7 additions and 12 deletions
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9
Basis/F12.ml
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@ -9,10 +9,13 @@ module T = struct
let name = "F12" let name = "F12"
let f12_factor = F12factor.gaussian_geminal 1.0
let class_of_contracted_shell_pair_couple ~basis shell_pair_couple = let class_of_contracted_shell_pair_couple ~basis shell_pair_couple =
let g = f12_factor.F12factor.gaussian in let f12 =
match Basis.f12 basis with
| Some f12 -> f12
| None -> invalid_arg "f12 factor should not be None"
in
let g = f12.F12factor.gaussian in
F12RR.contracted_class_shell_pair_couple ~basis F12RR.contracted_class_shell_pair_couple ~basis
g.GaussianOperator.expo_g_inv g.GaussianOperator.expo_g_inv
g.GaussianOperator.coef_g g.GaussianOperator.coef_g

10
run_fci_f12.ml
View File

@ -30,11 +30,9 @@ let () =
arg=Without_arg ; arg=Without_arg ;
doc="Freeze core MOs. Default is false."; } ; doc="Freeze core MOs. Default is false."; } ;
(*
{ short='e' ; long="expo" ; opt=Optional; { short='e' ; long="expo" ; opt=Optional;
arg=With_arg "<float>"; arg=With_arg "<float>";
doc="Exponent of the Gaussian geminal"; } ; doc="Exponent of the Gaussian geminal"; } ;
*)
{ short='s' ; long="state" ; opt=Optional; { short='s' ; long="state" ; opt=Optional;
arg=With_arg "<int>"; arg=With_arg "<int>";
@ -58,13 +56,12 @@ let () =
| None -> 0 | None -> 0
in in
(*
let expo = let expo =
match Command_line.get "expo" with match Command_line.get "expo" with
| Some x -> float_of_string x | Some x -> float_of_string x
| None -> 1.0 | None -> 1.0
in in
*)
let state = let state =
match Command_line.get "state" with match Command_line.get "state" with
@ -83,14 +80,9 @@ let () =
else Printing.ppf_dev_null else Printing.ppf_dev_null
in in
(*
let f12 = let f12 =
F12factor.gaussian_geminal expo F12factor.gaussian_geminal expo
in in
*)
let f12 =
F12factor.gaussian_geminal 1.0
in
let simulation = let simulation =
Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file