diff --git a/run_cas.ml b/run_cas.ml index 573548c..ec749f5 100644 --- a/run_cas.ml +++ b/run_cas.ml @@ -20,6 +20,14 @@ let () = arg=With_arg ""; 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 ""; + doc="Requested state. Default is 1."; } ; + { short='n' ; long="n_elec" ; opt=Mandatory; arg=With_arg ""; 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 "@."; diff --git a/run_fci.ml b/run_fci.ml index 6b3dc4a..72c4d38 100644 --- a/run_fci.ml +++ b/run_fci.ml @@ -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 ""; @@ -19,6 +21,14 @@ let () = { short='c' ; long="charge" ; opt=Optional; arg=With_arg ""; 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 ""; + 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 "@.";