mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 18:16:12 +01:00
Solved problem with lowercases
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3a00a533f2
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@ -1,12 +1,3 @@
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bielec_integrals
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read_ao_integrals False
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read_mo_integrals False
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write_ao_integrals False
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write_mo_integrals False
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threshold_ao 1.e-15
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threshold_mo 1.e-15
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direct False
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cis_dressed
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n_state_cis 10
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n_core_cis 0
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@ -25,13 +16,6 @@ determinants
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s2_eig False
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only_single_double_dm False
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full_ci
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n_det_max_fci 10000
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n_det_max_fci_property 50000
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pt2_max 1.e-4
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do_pt2_end True
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var_pt2_ratio 0.75
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all_singles
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n_det_max_fci 50000
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pt2_max 1.e-8
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@ -41,20 +25,3 @@ cassd
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n_det_max_cassd 10000
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pt2_max 1.e-4
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do_pt2_end True
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hartree_fock
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n_it_scf_max 200
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thresh_scf 1.e-10
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guess "Huckel"
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cisd_selected
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n_det_max_cisd 10000
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pt2_max 1.e-4
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cisd_sc2_selected
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n_det_max_cisd_sc2 10000
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pt2_max 1.e-4
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do_pt2_end True
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properties
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z_one_point 3.9
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@ -94,7 +94,7 @@ let get_ezfio_default_in_file ~directory ~data ~filename =
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match (String.lsplit2 ~on:' ' (String.strip line)) with
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| Some (l,r) ->
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if (l = data) then
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String.lowercase (String.strip r)
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String.strip r
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else
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find_data rest
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| None -> raise Not_found
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@ -20,6 +20,10 @@ let run exe ezfio_file =
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Printf.printf "===============\nQuantum Package\n===============\n\n";
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Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
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match (Sys.command ("qp_edit -c "^ezfio_file)) with
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| 0 -> ()
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| i -> failwith "Error: Input inconsistent\n";
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;
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let exe =
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match (List.find ~f:(fun (x,_) -> x = exe) executables) with
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| None -> assert false
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@ -150,15 +150,12 @@ end = struct
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let to_string = function
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| Huckel -> \"Huckel\"
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| HCore -> \"HCore\"
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| HCore -> \"Hcore\"
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let of_string s =
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let s =
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String.lowercase s
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in
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match s with
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| \"huckel\" -> Huckel
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| \"hcore\" -> HCore
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| \"Huckel\" -> Huckel
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| \"Hcore\" -> HCore
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| _ -> failwith (\"Wrong Guess type : \"^s)
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end
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@ -179,13 +176,10 @@ end = struct
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| Write -> \"Write\"
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| None -> \"None\"
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let of_string s =
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let s =
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String.lowercase s
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in
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match s with
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| \"read\" -> Read
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| \"write\" -> Write
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| \"none\" -> None
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| \"Read\" -> Read
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| \"Write\" -> Write
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| \"None\" -> None
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| _ -> failwith (\"Wrong IO type : \"^s)
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end
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@ -12,8 +12,8 @@ By default all the option are executed.
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Options:
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-h --help
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--path The path of the `EZFIO.cfg`, by default will look in the ${pwd}
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--irpf90 Create the `ezfio_interface.ipf90`
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who containt all the provider needed
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--irpf90 Create the `ezfio_interface.irpf90`
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which contains all the providers needed
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(aka all with the `interface: input` parameter)
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in `${pwd}`
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--ezfio_config Create the `${module_lower}_ezfio_interface_config` in
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@ -28,7 +28,7 @@ Options:
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Format specification :
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[provider_name] | the name of the provider in irp.f90
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doc:{str} | Is the doc
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Type:{str} | Is a fancy_type support by the ocaml
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Type:{str} | Is a fancy_type supported by the ocaml
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ezfio_name:{str} | Will be the name of the file for the ezfio
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(optional by default is the name of the provider)
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interface:{str} | The provider is a imput or a output
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@ -67,13 +67,13 @@ Type = namedtuple('Type', 'fancy ocaml fortran')
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def is_bool(str_):
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"""
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Take a string, if is a bool return the convert into
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fortran and ocaml one.
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Take a string, if is a bool return the conversion into
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fortran and ocaml.
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"""
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if str_.lower() in ['true', '.true.']:
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return Type(None, "True", ".True.")
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elif str_.lower() in ['false', '.False.']:
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return Type(None, "False", ".False")
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return Type(None, "true", ".True.")
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elif str_.lower() in ['false', '.false.']:
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return Type(None, "false", ".False")
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else:
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raise TypeError
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@ -81,7 +81,7 @@ def is_bool(str_):
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def get_type_dict():
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"""
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This function makes the correspondance between the type of value read in
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ezfio.cfg into the f90 and Ocam Type
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ezfio.cfg into the f90 and Ocaml Type
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return fancy_type[fancy_type] = namedtuple('Type', 'ocaml fortran')
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For example fancy_type['Ndet'].fortran = interger
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.ocaml = int
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@ -154,7 +154,7 @@ def get_type_dict():
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# q p _ t y p e s _ g e n e r a t e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# Read the fancy_type, the ocaml. and convert the ocam to the fortran
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# Read the fancy_type, the ocaml. and convert the ocaml to the fortran
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for i in l_gen + l_un:
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str_fancy_type = i.split()[1].strip()
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str_ocaml_type = i.split()[3]
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@ -7,26 +7,26 @@ ezfio_name: direct
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[disk_access_mo_integrals]
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type: Disk_access
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doc: Write, Read, None for MO integrals from disk (EZFIO folder)
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doc: Read/Write MO integrals from/to disk [ Write | Read | None ]
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interface: input
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default: None
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[disk_access_ao_integrals]
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type: Disk_access
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doc: Write or Read or None for AO integrals from disk (EZFIO folder)
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doc: Read/Write AO integrals from/to disk [ Write | Read | None ]
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interface: input
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default: None
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[ao_integrals_threshold]
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type: Threshold
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doc: If <pq|rs> < ao_integrals_threshold then <pq|rs> is null
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doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
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interface: input
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default: 1.e-15
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ezfio_name: threshold_ao
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[mo_integrals_threshold]
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type: Threshold
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doc: If <ij|kl> < ao_integrals_threshold then <pq|rs> is null
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doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
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interface: input
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default: 1.e-15
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ezfio_name: threshold_mo
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ezfio_name: threshold_mo
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@ -13,8 +13,5 @@ program cisd
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print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
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enddo
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! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
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! do i = 1, N_states
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! print*,'eigvalues(i) = ',eigvalues(i)
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! enddo
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call save_wavefunction
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end
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@ -1,6 +1,6 @@
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[N_det_max_cisd_sc2]
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type: Det_number_max
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doc: Get n_det_max_cisd_sc2 from EZFIO file
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doc: Max number of determinants
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interface: input
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default: 10000
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@ -12,8 +12,8 @@ default: true
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[PT2_max]
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type: PT2_energy
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doc: The selection process stops when the largest PT2 (for all the state) is lower
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than pt2_max in absolute value
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doc: The selection process stops when the largest PT2 (for all the states) is lower
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than abs(pt2_max)
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interface: input
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default: 0.0001
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@ -3,7 +3,7 @@ program det_svd
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BEGIN_DOC
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! Computes the SVD of the Alpha x Beta determinant coefficient matrix
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END_DOC
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integer :: i,j
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integer :: i,j,k
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read_wf = .True.
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TOUCH read_wf
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@ -40,17 +40,22 @@ program det_svd
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print *, 'N_det_alpha = ', N_det_alpha_unique
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print *, 'N_det_beta = ', N_det_beta_unique
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print *, ''
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! do i=1,N_det_alpha_unique
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! do j=1,N_det_beta_unique
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! print *, i,j,psi_svd_matrix(i,j,:)
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! enddo
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! enddo
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print *, ''
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call diagonalize_ci
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print *, 'Energy = ', ci_energy
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do i=1,N_det_alpha_unique
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do j=1,N_det_beta_unique
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do k=1,N_states
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if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
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psi_svd_matrix(i,j,k) = 0.d0
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endif
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enddo
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enddo
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enddo
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print *, ''
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print *, psi_svd_coefs(1:20,1)
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! call save_wavefunction
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call save_wavefunction
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end
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[energy]
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type: double precision
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doc: "Calculated Full CI energy"
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doc: Calculated Selected FCI energy
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interface: output
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[energy_pt2]
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type: double precision
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doc: "Calculated Full CI energy"
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doc: Calculated FCI energy + PT2
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interface: output
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