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https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
Better qp_edit.ml for errors in determinants
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@ -508,11 +508,18 @@ psi_det = %s
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let psi_coef =
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let rec read_coefs accu = function
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| [] -> List.rev accu
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| ""::""::tail -> read_coefs accu tail
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| ""::c::tail ->
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let c =
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Float.of_string c
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|> Det_coef.of_float
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in
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read_coefs (c::accu) tail
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| _::tail -> read_coefs accu tail
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in
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let a = read_coefs [] dets
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let a =
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read_coefs [] dets
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|> List.map ~f:(fun x -> Det_coef.to_string x)
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|> String.concat ~sep:" "
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in
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"(psi_coef ("^a^"))"
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@ -2,16 +2,13 @@ open Qputils;;
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open Qptypes;;
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open Core.Std;;
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let file_header filename = Printf.sprintf
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"
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==================================================================
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Quantum Package
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==================================================================
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(** Interactive editing of the input.
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Editing file `%s`
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@author A. Scemama
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*)
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" filename
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(** Keywords used to define input sections *)
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type keyword =
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| Ao_basis
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| Bielec_integrals
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@ -24,6 +21,7 @@ type keyword =
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| Nuclei
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;;
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let keyword_to_string = function
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| Ao_basis -> "AO basis"
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| Bielec_integrals -> "Two electron integrals"
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@ -36,12 +34,30 @@ let keyword_to_string = function
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| Nuclei -> "Molecule"
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;;
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(** Create the header of the temporary file *)
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let file_header filename =
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Printf.sprintf "
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==================================================================
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Quantum Package
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==================================================================
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Editing file `%s`
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" filename
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;;
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(** Creates the header of a section *)
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let make_header kw =
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let s = keyword_to_string kw in
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let l = String.length s in
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"\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n"
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;;
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(** Returns the rst string of section [s] *)
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let get s =
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let header = (make_header s) in
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let f (read,to_rst) =
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@ -79,6 +95,8 @@ let get s =
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rst
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;;
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(** Applies the changes from the string [str] corresponding to section [s] *)
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let set str s =
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let header = (make_header s) in
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match String.substr_index ~pos:0 ~pattern:header str with
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@ -103,7 +121,7 @@ let set str s =
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| None -> ()
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with
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| _ -> (Printf.eprintf "Info: Read error in %s\n%!"
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(keyword_to_string s))
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(keyword_to_string s); ignore (of_rst str) )
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in
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let open Input in
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match s with
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@ -120,6 +138,7 @@ let set str s =
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;;
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(** Creates the temporary file for interactive editing *)
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let create_temp_file ezfio_filename fields =
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let temp_filename = Filename.temp_file "qp_edit_" ".rst" in
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begin
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@ -132,6 +151,8 @@ let create_temp_file ezfio_filename fields =
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; temp_filename
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;;
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let run ezfio_filename =
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(* Open EZFIO *)
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@ -173,8 +194,8 @@ let run ezfio_filename =
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| Some editor -> editor
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| None -> "vi"
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in
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let command = Printf.sprintf "%s %s" editor temp_filename in
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Sys.command_exn command;
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Printf.sprintf "%s %s" editor temp_filename
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|> Sys.command_exn ;
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(* Re-read the temp file *)
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let temp_string =
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@ -188,6 +209,24 @@ let run ezfio_filename =
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;;
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(** Create a backup file in case of an exception *)
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let create_backup ezfio_filename =
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Printf.sprintf "
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rm -f %s/backup.tgz ;
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tar -zcf .backup.tgz %s && mv .backup.tgz %s/backup.tgz
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"
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ezfio_filename ezfio_filename ezfio_filename
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|> Sys.command_exn
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;;
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(** Restore the backup file when an exception occuprs *)
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let restore_backup ezfio_filename =
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Printf.sprintf "tar -zxf %s/backup.tgz"
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ezfio_filename
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|> Sys.command_exn
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;;
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let spec =
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let open Command.Spec in
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@ -216,11 +255,34 @@ Edit input data
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with
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| _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n")
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*)
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(fun ezfio_file () -> run ezfio_file)
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(fun ezfio_file () ->
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try
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run ezfio_file ;
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(* create_backup ezfio_file; *)
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with
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| Failure exc
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| Invalid_argument exc as e ->
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begin
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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Printf.eprintf "%s\n\n" exc;
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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(* restore_backup ezfio_file; *)
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raise e
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end
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| Assert_failure (file, line, ch) as e ->
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begin
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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Printf.eprintf "Assert error in file $QPACKAGE_ROOT/ocaml/%s, line %d, character %d\n\n" file line ch;
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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(* restore_backup ezfio_file; *)
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raise e
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end
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)
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;;
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let () =
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Command.run command
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Command.run command;
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exit 0
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;;
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@ -61,22 +61,35 @@ END_PROVIDER
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
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CI_electronic_energy(:) = 0.d0
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do i=1,N_det
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CI_eigenvectors(i,1) = eigenvectors(i,1)
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enddo
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integer :: i_state
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double precision :: s2
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j=0
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i_state = 0
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do while(i_state.lt.min(N_states_diag,N_det))
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j+=1
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do j=1,N_det
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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if(dabs(s2-expected_s2).le.0.1d0)then
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print *, 'j = ',j,s2, expected_s2
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if(dabs(s2-expected_s2).le.0.3d0)then
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i_state += 1
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print *, 'i_state = ',i_state
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do i=1,N_det
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CI_eigenvectors(i,i_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy(i_state) = eigenvalues(j)
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CI_eigenvectors_s2(i_state) = s2
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endif
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if (i_state.ge.N_states_diag) then
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exit
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endif
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enddo
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! if(i_state < min(N_states_diag,N_det))then
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! print *, 'pb with the number of states'
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! print *, 'i_state = ',i_state
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! print *, 'N_states_diag ',N_states_diag
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! print *,'stopping ...'
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! stop
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! endif
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deallocate(eigenvectors,eigenvalues)
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endif
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@ -1,2 +1,2 @@
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AOs BiInts Bitmask CASSD DDCI Dets Electrons Ezfio_files Generators_CAS Hartree_Fock Loc_MOs MOGuess Molden MonoInts MOs Nuclei Output Perturbation Primitive_basis Selectors_full Utils
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess Molden MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
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