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Merge alors
This commit is contained in:
Emmanuel Giner LCT
parent
502e787323
commit
40239f100c
39
TODO
39
TODO
@ -2,16 +2,8 @@
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* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
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* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
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# Web/doc
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* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
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* Creer une page avec la liste de tous les exectuables
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# Exterieur
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# Exterieur
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* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write. Thomas est dessus
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* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
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* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
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* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
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* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
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* Format Fchk (gaussian)
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* Format Fchk (gaussian)
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@ -24,16 +16,8 @@
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# User doc:
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# User doc:
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* Videos:
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+) RHF
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* Renvoyer a la doc des modules : c'est pour les programmeurs au depart!
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* Mettre le mp2 comme exercice
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* Mettre le mp2 comme exercice
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* Interfaces : molden/fcidump
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* Interfaces : molden/fcidump
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* Natural orbitals
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* Parameters for Hartree-Fock
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* Parameters for Davidson
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* Running in parallel
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# Programmers doc:
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# Programmers doc:
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@ -42,33 +26,10 @@
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# Config file for Cray
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# Config file for Cray
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# EZFIO sans fork
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Refaire les benchmarks
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# Documentation de qpsh
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# Documentation de /etc
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# Documentation de /etc
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# Toto
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Re-design de qp command
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Doc: plugins et qp_plugins
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Ajouter les symetries dans devel
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Ajouter les symetries dans devel
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<<<<<<< HEAD
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Compiler ezfio avec openmp
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# Parallelize i_H_psi
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=======
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# Parallelize i_H_psi
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<<<<<<< HEAD
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=======
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>>>>>>> minor_modifs
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IMPORTANT:
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IMPORTANT:
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Davidson Diagonalization
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Davidson Diagonalization
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2
configure
vendored
2
configure
vendored
@ -11,6 +11,8 @@ eval set -- "$TEMP"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="$QP_ROOT
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echo "QP_ROOT="$QP_ROOT
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unset CC
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unset CCXX
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# When updating version, update also etc files
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# When updating version, update also etc files
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@ -92,52 +92,58 @@ F 1
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1 0.0816000 1.0000000
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1 0.0816000 1.0000000
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BERYLLIUM
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BERYLLIUM
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S 9
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S 11
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1 6863.0000000 0.0002360
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1 6.863000E+03 2.360000E-04
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2 1030.0000000 0.0018260
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2 1.030000E+03 1.826000E-03
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3 234.7000000 0.0094520
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3 2.347000E+02 9.452000E-03
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4 66.5600000 0.0379570
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4 6.656000E+01 3.795700E-02
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5 21.6900000 0.1199650
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5 2.169000E+01 1.199650E-01
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6 7.7340000 0.2821620
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6 7.734000E+00 2.821620E-01
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7 2.9160000 0.4274040
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7 2.916000E+00 4.274040E-01
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8 1.1300000 0.2662780
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8 1.130000E+00 2.662780E-01
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9 0.1101000 -0.0072750
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9 2.577000E-01 1.819300E-02
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S 9
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10 1.101000E-01 -7.275000E-03
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1 6863.0000000 -0.0000430
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11 4.409000E-02 1.903000E-03
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2 1030.0000000 -0.0003330
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S 11
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3 234.7000000 -0.0017360
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1 6.863000E+03 -4.300000E-05
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4 66.5600000 -0.0070120
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2 1.030000E+03 -3.330000E-04
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5 21.6900000 -0.0231260
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3 2.347000E+02 -1.736000E-03
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6 7.7340000 -0.0581380
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4 6.656000E+01 -7.012000E-03
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7 2.9160000 -0.1145560
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5 2.169000E+01 -2.312600E-02
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8 1.1300000 -0.1359080
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6 7.734000E+00 -5.813800E-02
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9 0.1101000 0.5774410
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7 2.916000E+00 -1.145560E-01
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8 1.130000E+00 -1.359080E-01
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9 2.577000E-01 2.280260E-01
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10 1.101000E-01 5.774410E-01
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11 4.409000E-02 3.178730E-01
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S 1
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S 1
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1 0.2577000 1.0000000
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1 2.577000E-01 1.000000E+00
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S 1
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S 1
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1 0.0440900 1.0000000
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1 4.409000E-02 1.000000E+00
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S 1
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S 1
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1 0.0150300 1.0000000
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1 1.470000E-02 1.000000E+00
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P 3
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P 5
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1 7.4360000 0.0107360
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1 7.436000E+00 1.073600E-02
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2 1.5770000 0.0628540
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2 1.577000E+00 6.285400E-02
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3 0.4352000 0.2481800
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3 4.352000E-01 2.481800E-01
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4 1.438000E-01 5.236990E-01
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5 4.994000E-02 3.534250E-01
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P 1
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P 1
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1 0.1438000 1.0000000
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1 1.438000E-01 1.000000E+00
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P 1
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P 1
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1 0.0499400 1.0000000
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1 4.994000E-02 1.000000E+00
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P 1
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P 1
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1 0.0070600 1.0000000
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1 9.300000E-03 1.000000E+00
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D 1
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D 1
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1 0.3480000 1.0000000
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1 3.493000E-01 1.000000E+00
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D 1
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D 1
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1 0.1803000 1.0000000
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1 1.724000E-01 1.000000E+00
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D 1
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D 1
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1 0.0654000 1.0000000
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1 5.880000E-02 1.000000E+00
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F 1
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F 1
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1 0.3250000 1.0000000
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1 3.423000E-01 1.0000000
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F 1
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F 1
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1 0.1533000 1.0000000
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1 1.188000E-01 1.000000E+00
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BORON
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BORON
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S 8
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S 8
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@ -15,7 +15,7 @@ module Determinants_by_hand : sig
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state_average_weight : Positive_float.t array;
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state_average_weight : Positive_float.t array;
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} [@@deriving sexp]
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} [@@deriving sexp]
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val read : ?full:bool -> unit -> t option
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val read : ?full:bool -> unit -> t option
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val write : t -> unit
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val write : ?force:bool -> t -> unit
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val to_string : t -> string
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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val to_rst : t -> Rst_string.t
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val of_rst : Rst_string.t -> t option
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val of_rst : Rst_string.t -> t option
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@ -318,22 +318,23 @@ end = struct
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None
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None
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;;
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;;
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let write { n_int ;
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let write ?(force=false)
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bit_kind ;
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{ n_int ;
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n_det ;
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bit_kind ;
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n_det_qp_edit ;
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n_det ;
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expected_s2 ;
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n_det_qp_edit ;
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psi_coef ;
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expected_s2 ;
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psi_det ;
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psi_coef ;
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n_states ;
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psi_det ;
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state_average_weight ;
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n_states ;
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} =
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state_average_weight ;
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} =
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write_n_int n_int ;
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write_n_int n_int ;
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write_bit_kind bit_kind;
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write_bit_kind bit_kind;
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write_n_det n_det;
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write_n_det n_det;
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write_n_states n_states;
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write_n_states n_states;
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write_expected_s2 expected_s2;
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write_expected_s2 expected_s2;
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if n_det <= n_det_qp_edit then
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if force || (n_det <= n_det_qp_edit) then
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begin
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begin
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write_n_det_qp_edit n_det;
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write_n_det_qp_edit n_det;
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write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
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write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
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@ -596,7 +597,7 @@ psi_det = %s
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let new_det =
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let new_det =
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{ det with n_det = (Det_number.of_int n_det_new) }
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{ det with n_det = (Det_number.of_int n_det_new) }
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in
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in
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write new_det
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write ~force:true new_det
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;;
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;;
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let extract_state istate =
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let extract_state istate =
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@ -628,7 +629,7 @@ psi_det = %s
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let new_det =
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let new_det =
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{ det with n_states = (States_number.of_int 1) }
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{ det with n_states = (States_number.of_int 1) }
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in
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in
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write new_det
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write ~force:true new_det
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;;
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;;
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let extract_states range =
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let extract_states range =
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@ -665,6 +666,7 @@ psi_det = %s
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det.psi_coef.(!state_shift+i) <-
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det.psi_coef.(!state_shift+i) <-
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det.psi_coef.(i+ishift)
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det.psi_coef.(i+ishift)
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done
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done
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|
; Printf.printf "OK\n%!" ;
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end;
|
end;
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state_shift := !state_shift + n_det
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state_shift := !state_shift + n_det
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) sorted_list
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) sorted_list
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@ -672,7 +674,7 @@ psi_det = %s
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let new_det =
|
let new_det =
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{ det with n_states = (States_number.of_int @@ List.length sorted_list) }
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{ det with n_states = (States_number.of_int @@ List.length sorted_list) }
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in
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in
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write new_det
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write ~force:true new_det
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;;
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;;
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end
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end
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@ -175,7 +175,7 @@ nucl_coord = %s
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nucl_num
|
nucl_num
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) :: (
|
) :: (
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List.init nucl_num (fun i->
|
List.init nucl_num (fun i->
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Printf.sprintf " %-3s %d %s"
|
Printf.sprintf " %-3s %3d %s"
|
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(b.nucl_label.(i) |> Element.to_string)
|
(b.nucl_label.(i) |> Element.to_string)
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(b.nucl_charge.(i) |> Charge.to_int )
|
(b.nucl_charge.(i) |> Charge.to_int )
|
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(b.nucl_coord.(i) |> Point3d.to_string ~units:Units.Angstrom) )
|
(b.nucl_coord.(i) |> Point3d.to_string ~units:Units.Angstrom) )
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@ -839,21 +839,6 @@ if __name__ == "__main__":
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l_module = d_binaries.keys()
|
l_module = d_binaries.keys()
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|
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|
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
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# C h e c k _ c o h e r e n c y #
|
|
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
|
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|
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for module in dict_root_path.values():
|
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|
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if module not in d_binaries:
|
|
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l_msg = ["{0} is a root module but does not contain a main file.",
|
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"- Create it in {0}",
|
|
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"- Or delete {0} `qp_module uninstall {0}`",
|
|
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"- Or install a module that needs {0} with a main "]
|
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|
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print "\n".join(l_msg).format(module.rel)
|
|
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sys.exit(1)
|
|
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|
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
# G l o b a l _ b u i l d #
|
# G l o b a l _ b u i l d #
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|||||||
@ -120,7 +120,7 @@ let set str s =
|
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match s with
|
match s with
|
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{write}
|
{write}
|
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| Electrons -> write Electrons.(of_rst, write) s
|
| Electrons -> write Electrons.(of_rst, write) s
|
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| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
|
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write ~force:false) s
|
||||||
| Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s
|
| Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s
|
||||||
| Ao_basis -> () (* TODO *)
|
| Ao_basis -> () (* TODO *)
|
||||||
| Mo_basis -> () (* TODO *)
|
| Mo_basis -> () (* TODO *)
|
||||||
|
|||||||
@ -3,28 +3,28 @@ integer function number_of_holes(key_in)
|
|||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Function that returns the number of holes in the inact space
|
! Function that returns the number of holes in the inact space
|
||||||
!
|
!
|
||||||
! popcnt(
|
! popcnt(
|
||||||
! xor(
|
! xor(
|
||||||
! iand(
|
! iand(
|
||||||
! reunion_of_core_inact_bitmask(1,1),
|
! reunion_of_core_inact_bitmask(1,1),
|
||||||
! xor(
|
! xor(
|
||||||
! key_in(1,1),
|
! key_in(1,1),
|
||||||
! iand(
|
! iand(
|
||||||
! key_in(1,1),
|
! key_in(1,1),
|
||||||
! cas_bitmask(1,1,1))
|
! cas_bitmask(1,1,1))
|
||||||
! )
|
! )
|
||||||
! ),
|
! ),
|
||||||
! reunion_of_core_inact_bitmask(1,1)) )
|
! reunion_of_core_inact_bitmask(1,1)) )
|
||||||
!
|
!
|
||||||
! (key_in && cas_bitmask)
|
! (key_in && cas_bitmask)
|
||||||
! +---------------------+
|
! +---------------------+
|
||||||
! electrons in cas xor key_in
|
! electrons in cas xor key_in
|
||||||
! +---------------------------------+
|
! +---------------------------------+
|
||||||
! electrons outside of cas && reunion_of_core_inact_bitmask
|
! electrons outside of cas && reunion_of_core_inact_bitmask
|
||||||
! +------------------------------------------------------------------+
|
! +------------------------------------------------------------------+
|
||||||
! electrons in the core/inact space xor reunion_of_core_inact_bitmask
|
! electrons in the core/inact space xor reunion_of_core_inact_bitmask
|
||||||
! +---------------------------------------------------------------------------------+
|
! +---------------------------------------------------------------------------------+
|
||||||
! holes
|
! holes
|
||||||
END_DOC
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
@ -59,48 +59,6 @@ integer function number_of_holes(key_in)
|
|||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )
|
||||||
else if(N_int == 5)then
|
|
||||||
number_of_holes = number_of_holes &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )
|
|
||||||
else if(N_int == 6)then
|
|
||||||
number_of_holes = number_of_holes &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )
|
|
||||||
else if(N_int == 7)then
|
|
||||||
number_of_holes = number_of_holes &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )&
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) )
|
|
||||||
else
|
else
|
||||||
do i = 1, N_int
|
do i = 1, N_int
|
||||||
number_of_holes = number_of_holes &
|
number_of_holes = number_of_holes &
|
||||||
@ -131,97 +89,37 @@ integer function number_of_particles(key_in)
|
|||||||
number_of_particles= 0
|
number_of_particles= 0
|
||||||
if(N_int == 1)then
|
if(N_int == 1)then
|
||||||
number_of_particles= number_of_particles &
|
number_of_particles= number_of_particles &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) )
|
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ))
|
||||||
else if(N_int == 2)then
|
else if(N_int == 2)then
|
||||||
number_of_particles= number_of_particles &
|
number_of_particles= number_of_particles &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) )
|
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ) )
|
||||||
else if(N_int == 3)then
|
else if(N_int == 3)then
|
||||||
number_of_particles= number_of_particles &
|
number_of_particles= number_of_particles &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) )
|
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ))
|
||||||
else if(N_int == 4)then
|
else if(N_int == 4)then
|
||||||
number_of_particles= number_of_particles &
|
number_of_particles= number_of_particles &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
+ popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) )
|
+ popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ) )
|
||||||
else if(N_int == 5)then
|
|
||||||
number_of_particles= number_of_particles &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) )
|
|
||||||
else if(N_int == 6)then
|
|
||||||
number_of_particles= number_of_particles &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) )
|
|
||||||
else if(N_int == 7)then
|
|
||||||
number_of_particles= number_of_particles &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) )
|
|
||||||
else if(N_int == 8)then
|
|
||||||
number_of_particles= number_of_particles &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) )
|
|
||||||
else
|
else
|
||||||
do i = 1, N_int
|
do i = 1, N_int
|
||||||
number_of_particles= number_of_particles &
|
number_of_particles= number_of_particles &
|
||||||
+ popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) &
|
+ popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) )
|
+ popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ))
|
||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
@ -248,163 +146,51 @@ logical function is_a_two_holes_two_particles(key_in)
|
|||||||
i_diff = i_diff &
|
i_diff = i_diff &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) )
|
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) )
|
||||||
else if(N_int == 2)then
|
else if(N_int == 2)then
|
||||||
i_diff = i_diff &
|
i_diff = i_diff &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) )
|
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ))
|
||||||
|
|
||||||
else if(N_int == 3)then
|
else if(N_int == 3)then
|
||||||
i_diff = i_diff &
|
i_diff = i_diff &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) )
|
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ) )
|
||||||
else if(N_int == 4)then
|
else if(N_int == 4)then
|
||||||
i_diff = i_diff &
|
i_diff = i_diff &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
+ popcnt( iand( xor(key_in(4,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
+ popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) )
|
+ popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ) )
|
||||||
else if(N_int == 5)then
|
|
||||||
i_diff = i_diff &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) )
|
|
||||||
else if(N_int == 6)then
|
|
||||||
i_diff = i_diff &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) )
|
|
||||||
else if(N_int == 7)then
|
|
||||||
i_diff = i_diff &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) )
|
|
||||||
else if(N_int == 8)then
|
|
||||||
i_diff = i_diff &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) ) &
|
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) &
|
|
||||||
+ popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) )
|
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
@ -412,8 +198,8 @@ logical function is_a_two_holes_two_particles(key_in)
|
|||||||
i_diff = i_diff &
|
i_diff = i_diff &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) ) &
|
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) ) &
|
||||||
+ popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) &
|
+ popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) )) &
|
||||||
+ popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) )
|
+ popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ))
|
||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
is_a_two_holes_two_particles = (i_diff >3)
|
is_a_two_holes_two_particles = (i_diff >3)
|
||||||
@ -484,10 +270,8 @@ logical function is_a_1h1p(key_in)
|
|||||||
implicit none
|
implicit none
|
||||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
integer :: number_of_particles, number_of_holes
|
integer :: number_of_particles, number_of_holes
|
||||||
is_a_1h1p = .False.
|
|
||||||
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.1)then
|
is_a_1h1p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 1)
|
||||||
is_a_1h1p = .True.
|
|
||||||
endif
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -495,10 +279,8 @@ logical function is_a_1h2p(key_in)
|
|||||||
implicit none
|
implicit none
|
||||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
integer :: number_of_particles, number_of_holes
|
integer :: number_of_particles, number_of_holes
|
||||||
is_a_1h2p = .False.
|
|
||||||
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.2)then
|
is_a_1h2p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 2)
|
||||||
is_a_1h2p = .True.
|
|
||||||
endif
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -506,10 +288,8 @@ logical function is_a_2h1p(key_in)
|
|||||||
implicit none
|
implicit none
|
||||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
integer :: number_of_particles, number_of_holes
|
integer :: number_of_particles, number_of_holes
|
||||||
is_a_2h1p = .False.
|
|
||||||
if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.1)then
|
is_a_2h1p = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 1)
|
||||||
is_a_2h1p = .True.
|
|
||||||
endif
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -517,10 +297,8 @@ logical function is_a_1h(key_in)
|
|||||||
implicit none
|
implicit none
|
||||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
integer :: number_of_particles, number_of_holes
|
integer :: number_of_particles, number_of_holes
|
||||||
is_a_1h = .False.
|
|
||||||
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.0)then
|
is_a_1h = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 0)
|
||||||
is_a_1h = .True.
|
|
||||||
endif
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -528,10 +306,8 @@ logical function is_a_1p(key_in)
|
|||||||
implicit none
|
implicit none
|
||||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
integer :: number_of_particles, number_of_holes
|
integer :: number_of_particles, number_of_holes
|
||||||
is_a_1p = .False.
|
|
||||||
if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.1)then
|
is_a_1p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 1)
|
||||||
is_a_1p = .True.
|
|
||||||
endif
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -539,10 +315,8 @@ logical function is_a_2p(key_in)
|
|||||||
implicit none
|
implicit none
|
||||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
integer :: number_of_particles, number_of_holes
|
integer :: number_of_particles, number_of_holes
|
||||||
is_a_2p = .False.
|
|
||||||
if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.2)then
|
is_a_2p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 2)
|
||||||
is_a_2p = .True.
|
|
||||||
endif
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -550,10 +324,8 @@ logical function is_a_2h(key_in)
|
|||||||
implicit none
|
implicit none
|
||||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
integer :: number_of_particles, number_of_holes
|
integer :: number_of_particles, number_of_holes
|
||||||
is_a_2h = .False.
|
|
||||||
if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.0)then
|
is_a_2h = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 0)
|
||||||
is_a_2h = .True.
|
|
||||||
endif
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|||||||
@ -156,7 +156,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
|||||||
do pt2_stoch_istate=1,N_states
|
do pt2_stoch_istate=1,N_states
|
||||||
state_average_weight(:) = 0.d0
|
state_average_weight(:) = 0.d0
|
||||||
state_average_weight(pt2_stoch_istate) = 1.d0
|
state_average_weight(pt2_stoch_istate) = 1.d0
|
||||||
TOUCH state_average_weight pt2_stoch_istate
|
TOUCH state_average_weight pt2_stoch_istate selection_weight
|
||||||
|
|
||||||
PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
|
PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
|
||||||
PROVIDE psi_selectors pt2_u pt2_J pt2_R
|
PROVIDE psi_selectors pt2_u pt2_J pt2_R
|
||||||
@ -720,92 +720,95 @@ END_PROVIDER
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
|
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
|
||||||
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
|
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
|
||||||
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
|
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
|
||||||
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
|
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
|
||||||
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, t
|
integer :: i, t
|
||||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||||
double precision :: r, tooth_width
|
double precision :: r, tooth_width
|
||||||
integer, external :: pt2_find_sample
|
integer, external :: pt2_find_sample
|
||||||
|
|
||||||
|
double precision :: rss
|
||||||
|
double precision, external :: memory_of_double, memory_of_int
|
||||||
|
rss = memory_of_double(2*N_det_generators+1)
|
||||||
|
call check_mem(rss,irp_here)
|
||||||
|
|
||||||
|
if (N_det_generators == 1) then
|
||||||
|
|
||||||
|
pt2_w(1) = 1.d0
|
||||||
|
pt2_cw(1) = 1.d0
|
||||||
|
pt2_u_0 = 1.d0
|
||||||
|
pt2_W_T = 0.d0
|
||||||
|
pt2_n_0(1) = 0
|
||||||
|
pt2_n_0(2) = 1
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
||||||
|
|
||||||
|
tilde_cW(0) = 0d0
|
||||||
|
|
||||||
|
do i=1,N_det_generators
|
||||||
|
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
|
||||||
|
enddo
|
||||||
|
|
||||||
|
double precision :: norm
|
||||||
|
norm = 0.d0
|
||||||
|
do i=N_det_generators,1,-1
|
||||||
|
norm += tilde_w(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tilde_w(:) = tilde_w(:) / norm
|
||||||
|
|
||||||
|
tilde_cW(0) = -1.d0
|
||||||
|
do i=1,N_det_generators
|
||||||
|
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
||||||
|
enddo
|
||||||
|
tilde_cW(:) = tilde_cW(:) + 1.d0
|
||||||
|
|
||||||
|
pt2_n_0(1) = 0
|
||||||
|
do
|
||||||
|
pt2_u_0 = tilde_cW(pt2_n_0(1))
|
||||||
|
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
|
||||||
|
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
|
||||||
|
if(pt2_W_T >= r - pt2_u_0) then
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
pt2_n_0(1) += 1
|
||||||
|
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
||||||
|
print *, "teeth building failed"
|
||||||
|
stop -1
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
|
||||||
|
do t=2, pt2_N_teeth
|
||||||
|
r = pt2_u_0 + pt2_W_T * dble(t-1)
|
||||||
|
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
|
||||||
|
end do
|
||||||
|
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||||
|
|
||||||
|
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
|
||||||
|
do t=1, pt2_N_teeth
|
||||||
|
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
||||||
|
if (tooth_width == 0.d0) then
|
||||||
|
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
|
||||||
|
endif
|
||||||
|
ASSERT(tooth_width > 0.d0)
|
||||||
|
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
||||||
|
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
pt2_cW(0) = 0d0
|
||||||
|
do i=1,N_det_generators
|
||||||
|
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
|
||||||
|
end do
|
||||||
|
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||||
|
|
||||||
double precision :: rss
|
endif
|
||||||
double precision, external :: memory_of_double, memory_of_int
|
|
||||||
if (N_det_generators == 1) then
|
|
||||||
pt2_w = 1.d0
|
|
||||||
pt2_cw = 1.d0
|
|
||||||
pt2_W_T = 1.d0
|
|
||||||
pt2_u_0 = 1.d0
|
|
||||||
pt2_n_0 = 1
|
|
||||||
return
|
|
||||||
endif
|
|
||||||
|
|
||||||
rss = memory_of_double(2*N_det_generators+1)
|
|
||||||
call check_mem(rss,irp_here)
|
|
||||||
|
|
||||||
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
|
||||||
|
|
||||||
tilde_cW(0) = 0d0
|
|
||||||
|
|
||||||
do i=1,N_det_generators
|
|
||||||
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
|
|
||||||
enddo
|
|
||||||
|
|
||||||
double precision :: norm
|
|
||||||
norm = 0.d0
|
|
||||||
do i=N_det_generators,1,-1
|
|
||||||
norm += tilde_w(i)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
tilde_w(:) = tilde_w(:) / norm
|
|
||||||
|
|
||||||
tilde_cW(0) = -1.d0
|
|
||||||
do i=1,N_det_generators
|
|
||||||
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
|
||||||
enddo
|
|
||||||
tilde_cW(:) = tilde_cW(:) + 1.d0
|
|
||||||
|
|
||||||
pt2_n_0(1) = 0
|
|
||||||
do
|
|
||||||
pt2_u_0 = tilde_cW(pt2_n_0(1))
|
|
||||||
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
|
|
||||||
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
|
|
||||||
if(pt2_W_T >= r - pt2_u_0) then
|
|
||||||
exit
|
|
||||||
end if
|
|
||||||
pt2_n_0(1) += 1
|
|
||||||
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
|
||||||
print *, "teeth building failed"
|
|
||||||
end if
|
|
||||||
end do
|
|
||||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
||||||
|
|
||||||
do t=2, pt2_N_teeth
|
|
||||||
r = pt2_u_0 + pt2_W_T * dble(t-1)
|
|
||||||
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
|
|
||||||
end do
|
|
||||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
|
||||||
|
|
||||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
||||||
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
|
|
||||||
do t=1, pt2_N_teeth
|
|
||||||
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
|
||||||
if (tooth_width == 0.d0) then
|
|
||||||
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
|
|
||||||
endif
|
|
||||||
ASSERT(tooth_width > 0.d0)
|
|
||||||
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
|
||||||
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
|
|
||||||
end do
|
|
||||||
end do
|
|
||||||
|
|
||||||
pt2_cW(0) = 0d0
|
|
||||||
do i=1,N_det_generators
|
|
||||||
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
|
|
||||||
end do
|
|
||||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -70,8 +70,6 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
|
|||||||
variance_match_weight(k) = product(memo_variance(k,:))
|
variance_match_weight(k) = product(memo_variance(k,:))
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
|
||||||
print *, '# var weight ', real(variance_match_weight(:),4)
|
|
||||||
SOFT_TOUCH pt2_match_weight variance_match_weight
|
SOFT_TOUCH pt2_match_weight variance_match_weight
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -85,7 +83,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
|||||||
|
|
||||||
case (0)
|
case (0)
|
||||||
print *, 'Using input weights in selection'
|
print *, 'Using input weights in selection'
|
||||||
selection_weight(1:N_states) = state_average_weight(1:N_states)
|
selection_weight(1:N_states) = c0_weight(1:N_states) * state_average_weight(1:N_states)
|
||||||
|
|
||||||
case (1)
|
case (1)
|
||||||
print *, 'Using 1/c_max^2 weight in selection'
|
print *, 'Using 1/c_max^2 weight in selection'
|
||||||
@ -94,20 +92,30 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
|||||||
case (2)
|
case (2)
|
||||||
print *, 'Using pt2-matching weight in selection'
|
print *, 'Using pt2-matching weight in selection'
|
||||||
selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
|
selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
|
||||||
|
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||||
|
|
||||||
case (3)
|
case (3)
|
||||||
print *, 'Using variance-matching weight in selection'
|
print *, 'Using variance-matching weight in selection'
|
||||||
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
|
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
|
||||||
|
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||||
|
|
||||||
case (4)
|
case (4)
|
||||||
print *, 'Using variance- and pt2-matching weights in selection'
|
print *, 'Using variance- and pt2-matching weights in selection'
|
||||||
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)
|
selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states))
|
||||||
|
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||||
|
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||||
|
|
||||||
case (5)
|
case (5)
|
||||||
print *, 'Using variance-matching weight in selection'
|
print *, 'Using variance-matching weight in selection'
|
||||||
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
|
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
|
||||||
|
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||||
|
|
||||||
|
case (6)
|
||||||
|
print *, 'Using CI coefficient weight in selection'
|
||||||
|
selection_weight(1:N_states) = c0_weight(1:N_states)
|
||||||
|
|
||||||
end select
|
end select
|
||||||
|
print *, '# Total weight ', real(selection_weight(:),4)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -645,7 +653,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||||||
logical :: ok
|
logical :: ok
|
||||||
integer :: s1, s2, p1, p2, ib, j, istate
|
integer :: s1, s2, p1, p2, ib, j, istate
|
||||||
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
|
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
|
||||||
double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp, alpha_h_psi, coef
|
double precision :: e_pert, delta_E, val, Hii, w, tmp, alpha_h_psi, coef
|
||||||
double precision, external :: diag_H_mat_elem_fock
|
double precision, external :: diag_H_mat_elem_fock
|
||||||
double precision :: E_shift
|
double precision :: E_shift
|
||||||
|
|
||||||
@ -726,10 +734,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||||||
if (.not.is_a_1h1p(det)) cycle
|
if (.not.is_a_1h1p(det)) cycle
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
|
||||||
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
||||||
|
|
||||||
sum_e_pert = 0d0
|
w = 0d0
|
||||||
|
|
||||||
|
! integer(bit_kind) :: occ(N_int,2), n
|
||||||
|
! call occ_pattern_of_det(det,occ,N_int)
|
||||||
|
! call occ_pattern_to_dets_size(occ,n,elec_alpha_num,N_int)
|
||||||
|
|
||||||
do istate=1,N_states
|
do istate=1,N_states
|
||||||
delta_E = E0(istate) - Hii + E_shift
|
delta_E = E0(istate) - Hii + E_shift
|
||||||
@ -740,27 +751,43 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||||||
tmp = -tmp
|
tmp = -tmp
|
||||||
endif
|
endif
|
||||||
e_pert = 0.5d0 * (tmp - delta_E)
|
e_pert = 0.5d0 * (tmp - delta_E)
|
||||||
coef = e_pert / alpha_h_psi
|
if (dabs(alpha_h_psi) > 1.d-4) then
|
||||||
|
coef = e_pert / alpha_h_psi
|
||||||
|
else
|
||||||
|
coef = alpha_h_psi / delta_E
|
||||||
|
endif
|
||||||
pt2(istate) = pt2(istate) + e_pert
|
pt2(istate) = pt2(istate) + e_pert
|
||||||
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
|
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
|
||||||
norm(istate) = norm(istate) + coef * coef
|
norm(istate) = norm(istate) + coef * coef
|
||||||
|
|
||||||
if (weight_selection /= 5) then
|
|
||||||
! Energy selection
|
select case (weight_selection)
|
||||||
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
|
|
||||||
else
|
case(0:4)
|
||||||
! Variance selection
|
! Energy selection
|
||||||
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
|
w = w + e_pert * selection_weight(istate)
|
||||||
endif
|
|
||||||
|
case(5)
|
||||||
|
! Variance selection
|
||||||
|
w = w - alpha_h_psi * alpha_h_psi * selection_weight(istate)
|
||||||
|
|
||||||
|
case(6)
|
||||||
|
w = w - coef * coef * selection_weight(istate)
|
||||||
|
|
||||||
|
end select
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
|
||||||
if(pseudo_sym)then
|
if(pseudo_sym)then
|
||||||
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
|
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
|
||||||
sum_e_pert = 10.d0
|
w = 0.d0
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if(sum_e_pert <= buf%mini) then
|
! w = dble(n) * w
|
||||||
call add_to_selection_buffer(buf, det, sum_e_pert)
|
|
||||||
|
if(w <= buf%mini) then
|
||||||
|
call add_to_selection_buffer(buf, det, w)
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|||||||
@ -102,7 +102,7 @@ subroutine run_stochastic_cipsi
|
|||||||
|
|
||||||
! Add selected determinants
|
! Add selected determinants
|
||||||
call copy_H_apply_buffer_to_wf()
|
call copy_H_apply_buffer_to_wf()
|
||||||
call save_wavefunction
|
! call save_wavefunction
|
||||||
|
|
||||||
PROVIDE psi_coef
|
PROVIDE psi_coef
|
||||||
PROVIDE psi_det
|
PROVIDE psi_det
|
||||||
|
|||||||
@ -21,6 +21,11 @@ function run() {
|
|||||||
eq $energy3 $4 $thresh
|
eq $energy3 $4 $thresh
|
||||||
}
|
}
|
||||||
|
|
||||||
|
@test "B-B" { # 2.0s
|
||||||
|
run b2_stretched.ezfio -48.995058575280950 -48.974653655601145 -48.974653655601031
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
@test "SiH2_3B1" { # 1.23281s 1.24958s
|
@test "SiH2_3B1" { # 1.23281s 1.24958s
|
||||||
run sih2_3b1.ezfio -289.969297318489 -289.766898643192 -289.737521023380
|
run sih2_3b1.ezfio -289.969297318489 -289.766898643192 -289.737521023380
|
||||||
}
|
}
|
||||||
|
|||||||
@ -18,6 +18,11 @@ function run() {
|
|||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
@test "B-B" { #
|
||||||
|
qp set_file b2_stretched.ezfio
|
||||||
|
run -49.120607088648597 -49.055152453388231
|
||||||
|
}
|
||||||
|
|
||||||
@test "SiH2_3B1" { # 1.53842s 3.53856s
|
@test "SiH2_3B1" { # 1.53842s 3.53856s
|
||||||
qp set_file sih2_3b1.ezfio
|
qp set_file sih2_3b1.ezfio
|
||||||
run -290.015949171697 -289.805036176618
|
run -290.015949171697 -289.805036176618
|
||||||
|
|||||||
@ -44,8 +44,60 @@ program cisd
|
|||||||
! * "del" orbitals which will be never occupied
|
! * "del" orbitals which will be never occupied
|
||||||
!
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
|
PROVIDE N_states
|
||||||
read_wf = .False.
|
read_wf = .False.
|
||||||
SOFT_TOUCH read_wf
|
SOFT_TOUCH read_wf
|
||||||
call only_act_bitmask
|
call run
|
||||||
call run_cisd
|
end
|
||||||
|
|
||||||
|
subroutine run
|
||||||
|
implicit none
|
||||||
|
integer :: i,k
|
||||||
|
double precision :: cisdq(N_states), delta_e
|
||||||
|
double precision,external :: diag_h_mat_elem
|
||||||
|
|
||||||
|
if(pseudo_sym)then
|
||||||
|
call H_apply_cisd_sym
|
||||||
|
else
|
||||||
|
call H_apply_cisd
|
||||||
|
endif
|
||||||
|
psi_coef = ci_eigenvectors
|
||||||
|
SOFT_TOUCH psi_coef
|
||||||
|
call save_wavefunction
|
||||||
|
call ezfio_set_cisd_energy(CI_energy)
|
||||||
|
|
||||||
|
do i = 1,N_states
|
||||||
|
k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
|
||||||
|
delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
|
||||||
|
cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
|
||||||
|
enddo
|
||||||
|
print *, 'N_det = ', N_det
|
||||||
|
print*,''
|
||||||
|
print*,'******************************'
|
||||||
|
print *, 'CISD Energies'
|
||||||
|
do i = 1,N_states
|
||||||
|
print *, i, CI_energy(i)
|
||||||
|
enddo
|
||||||
|
print*,''
|
||||||
|
print*,'******************************'
|
||||||
|
print *, 'CISD+Q Energies'
|
||||||
|
do i = 1,N_states
|
||||||
|
print *, i, cisdq(i)
|
||||||
|
enddo
|
||||||
|
if (N_states > 1) then
|
||||||
|
print*,''
|
||||||
|
print*,'******************************'
|
||||||
|
print*,'Excitation energies (au) (CISD+Q)'
|
||||||
|
do i = 2, N_states
|
||||||
|
print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
|
||||||
|
enddo
|
||||||
|
print*,''
|
||||||
|
print*,'******************************'
|
||||||
|
print*,'Excitation energies (eV) (CISD+Q)'
|
||||||
|
do i = 2, N_states
|
||||||
|
print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
|
||||||
|
(cisdq(i) - cisdq(1)) / 0.0367502d0
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|||||||
@ -22,6 +22,12 @@ doc: If |true|, read the wave function from the |EZFIO| file
|
|||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: False
|
default: False
|
||||||
|
|
||||||
|
[pruning]
|
||||||
|
type: float
|
||||||
|
doc: If p>0., remove p*Ndet determinants at every iteration
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: 0.
|
||||||
|
|
||||||
[s2_eig]
|
[s2_eig]
|
||||||
type: logical
|
type: logical
|
||||||
doc: Force the wave function to be an eigenfunction of |S^2|
|
doc: Force the wave function to be an eigenfunction of |S^2|
|
||||||
@ -36,7 +42,7 @@ default: 1
|
|||||||
|
|
||||||
[weight_selection]
|
[weight_selection]
|
||||||
type: integer
|
type: integer
|
||||||
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching
|
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: 2
|
default: 2
|
||||||
|
|
||||||
|
|||||||
@ -124,39 +124,49 @@ subroutine copy_H_apply_buffer_to_wf
|
|||||||
|
|
||||||
PROVIDE H_apply_buffer_allocated
|
PROVIDE H_apply_buffer_allocated
|
||||||
|
|
||||||
|
|
||||||
ASSERT (N_int > 0)
|
ASSERT (N_int > 0)
|
||||||
ASSERT (N_det > 0)
|
ASSERT (N_det > 0)
|
||||||
|
|
||||||
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
|
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
|
||||||
|
|
||||||
|
! Backup determinants
|
||||||
|
j=0
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
do k=1,N_int
|
if (pruned(i)) cycle ! Pruned determinants
|
||||||
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
j+=1
|
||||||
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
|
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||||||
buffer_det(k,1,i) = psi_det(k,1,i)
|
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
|
||||||
buffer_det(k,2,i) = psi_det(k,2,i)
|
buffer_det(:,:,j) = psi_det(:,:,i)
|
||||||
enddo
|
|
||||||
enddo
|
enddo
|
||||||
|
N_det_old = j
|
||||||
|
|
||||||
|
! Backup coefficients
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
|
j=0
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
buffer_coef(i,k) = psi_coef(i,k)
|
if (pruned(i)) cycle ! Pruned determinants
|
||||||
|
j += 1
|
||||||
|
buffer_coef(j,k) = psi_coef(i,k)
|
||||||
enddo
|
enddo
|
||||||
|
ASSERT ( j == N_det_old )
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
N_det_old = N_det
|
! Update N_det
|
||||||
|
N_det = N_det_old
|
||||||
do j=0,nproc-1
|
do j=0,nproc-1
|
||||||
N_det = N_det + H_apply_buffer(j)%N_det
|
N_det = N_det + H_apply_buffer(j)%N_det
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
! Update array sizes
|
||||||
if (psi_det_size < N_det) then
|
if (psi_det_size < N_det) then
|
||||||
psi_det_size = N_det
|
psi_det_size = N_det
|
||||||
TOUCH psi_det_size
|
TOUCH psi_det_size
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
! Restore backup in resized array
|
||||||
do i=1,N_det_old
|
do i=1,N_det_old
|
||||||
do k=1,N_int
|
psi_det(:,:,i) = buffer_det(:,:,i)
|
||||||
psi_det(k,1,i) = buffer_det(k,1,i)
|
|
||||||
psi_det(k,2,i) = buffer_det(k,2,i)
|
|
||||||
enddo
|
|
||||||
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||||||
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
|
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
|
||||||
enddo
|
enddo
|
||||||
@ -165,6 +175,9 @@ subroutine copy_H_apply_buffer_to_wf
|
|||||||
psi_coef(i,k) = buffer_coef(i,k)
|
psi_coef(i,k) = buffer_coef(i,k)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
! Copy new buffers
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||||
!$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) &
|
!$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) &
|
||||||
!$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,psi_det_size)
|
!$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,psi_det_size)
|
||||||
|
|||||||
@ -409,6 +409,51 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern, (N_occ_pattern,N_states)
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! State-average weight of the occupation patterns in the wave function
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
weight_occ_pattern_average(:) = 0.d0
|
||||||
|
do i=1,N_det
|
||||||
|
j = det_to_occ_pattern(i)
|
||||||
|
do k=1,N_states
|
||||||
|
weight_occ_pattern_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Occupation patterns sorted by weight
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
allocate ( iorder(N_occ_pattern) )
|
||||||
|
do i=1,N_occ_pattern
|
||||||
|
weight_occ_pattern_average_sorted(i) = -weight_occ_pattern_average(i)
|
||||||
|
iorder(i) = i
|
||||||
|
enddo
|
||||||
|
call dsort(weight_occ_pattern_average_sorted,iorder,N_occ_pattern)
|
||||||
|
do i=1,N_occ_pattern
|
||||||
|
do j=1,N_int
|
||||||
|
psi_occ_pattern_sorted(j,1,i) = psi_occ_pattern(j,1,iorder(i))
|
||||||
|
psi_occ_pattern_sorted(j,2,i) = psi_occ_pattern(j,2,iorder(i))
|
||||||
|
enddo
|
||||||
|
psi_occ_pattern_sorted_order(iorder(i)) = i
|
||||||
|
psi_occ_pattern_sorted_order_reverse(i) = iorder(i)
|
||||||
|
weight_occ_pattern_average_sorted(i) = -weight_occ_pattern_average_sorted(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(iorder)
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
subroutine make_s2_eigenfunction
|
subroutine make_s2_eigenfunction
|
||||||
implicit none
|
implicit none
|
||||||
|
|||||||
35
src/determinants/prune_wf.irp.f
Normal file
35
src/determinants/prune_wf.irp.f
Normal file
@ -0,0 +1,35 @@
|
|||||||
|
BEGIN_PROVIDER [ logical, pruned, (N_det) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! True if determinant is removed by pruning
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
pruned(:) = .False.
|
||||||
|
|
||||||
|
if (pruning == 0.d0) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
integer :: i,j,k,ndet_new,nsop_max
|
||||||
|
double precision :: thr
|
||||||
|
|
||||||
|
if (s2_eig) then
|
||||||
|
|
||||||
|
nsop_max = max(1,int ( dble(N_occ_pattern) * (1.d0 - pruning) + 0.5d0 ))
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
k = det_to_occ_pattern(i)
|
||||||
|
pruned(i) = psi_occ_pattern_sorted_order_reverse(k) > nsop_max
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
ndet_new = max(1,int( dble(N_det) * (1.d0 - pruning) + 0.5d0 ))
|
||||||
|
thr = psi_average_norm_contrib_sorted(ndet_new)
|
||||||
|
do i=1, N_det
|
||||||
|
pruned(i) = psi_average_norm_contrib(i) < thr
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
@ -24,6 +24,11 @@ function run {
|
|||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
@test "B-B" {
|
||||||
|
qp set_file b2_stretched.ezfio
|
||||||
|
run b2_stretched.zmt 1 0 6-31g
|
||||||
|
}
|
||||||
|
|
||||||
@test "C2H2" {
|
@test "C2H2" {
|
||||||
run c2h2.xyz 1 0 cc-pvdz_ecp_bfd bfd
|
run c2h2.xyz 1 0 cc-pvdz_ecp_bfd bfd
|
||||||
}
|
}
|
||||||
|
|||||||
@ -22,7 +22,7 @@ function run_stoch() {
|
|||||||
thresh=$2
|
thresh=$2
|
||||||
test_exe fci || skip
|
test_exe fci || skip
|
||||||
qp set perturbation do_pt2 True
|
qp set perturbation do_pt2 True
|
||||||
qp set determinants n_det_max 100000
|
qp set determinants n_det_max $3
|
||||||
qp set determinants n_states 1
|
qp set determinants n_states 1
|
||||||
qp set davidson threshold_davidson 1.e-10
|
qp set davidson threshold_davidson 1.e-10
|
||||||
qp set davidson n_states_diag 1
|
qp set davidson n_states_diag 1
|
||||||
@ -31,137 +31,143 @@ function run_stoch() {
|
|||||||
eq $energy1 $1 $thresh
|
eq $energy1 $1 $thresh
|
||||||
}
|
}
|
||||||
|
|
||||||
|
@test "B-B" {
|
||||||
|
qp set_file b2_stretched.ezfio
|
||||||
|
qp set determinants n_det_max 10000
|
||||||
|
qp set_frozen_core
|
||||||
|
run_stoch -49.14103054419 3.e-4 10000
|
||||||
|
}
|
||||||
|
|
||||||
@test "F2" { # 4.07m
|
@test "F2" { # 4.07m
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file f2.ezfio
|
qp set_file f2.ezfio
|
||||||
qp set_frozen_core
|
qp set_frozen_core
|
||||||
run_stoch -199.30486 1.e-4
|
run_stoch -199.30486 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "NH3" { # 10.6657s
|
@test "NH3" { # 10.6657s
|
||||||
qp set_file nh3.ezfio
|
qp set_file nh3.ezfio
|
||||||
qp set_mo_class --core="[1-4]" --act="[5-72]"
|
qp set_mo_class --core="[1-4]" --act="[5-72]"
|
||||||
run -56.244753429144986 1.e-4
|
run -56.244753429144986 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "DHNO" { # 11.4721s
|
@test "DHNO" { # 11.4721s
|
||||||
qp set_file dhno.ezfio
|
qp set_file dhno.ezfio
|
||||||
qp set_mo_class --core="[1-7]" --act="[8-64]"
|
qp set_mo_class --core="[1-7]" --act="[8-64]"
|
||||||
run -130.459020029816 1.e-4
|
run -130.459020029816 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "HCO" { # 12.2868s
|
@test "HCO" { # 12.2868s
|
||||||
qp set_file hco.ezfio
|
qp set_file hco.ezfio
|
||||||
run -113.297494345682 1.e-4
|
run -113.297494345682 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "H2O2" { # 12.9214s
|
@test "H2O2" { # 12.9214s
|
||||||
qp set_file h2o2.ezfio
|
qp set_file h2o2.ezfio
|
||||||
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
|
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
|
||||||
run -151.00477 1.e-4
|
run -151.00477 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "HBO" { # 13.3144s
|
@test "HBO" { # 13.3144s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file hbo.ezfio
|
qp set_file hbo.ezfio
|
||||||
run -100.212829869715 1.e-4
|
run -100.212829869715 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "H2O" { # 11.3727s
|
@test "H2O" { # 11.3727s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file h2o.ezfio
|
qp set_file h2o.ezfio
|
||||||
run -76.2359268957699 1.e-4
|
run -76.2359268957699 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "ClO" { # 13.3755s
|
@test "ClO" { # 13.3755s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file clo.ezfio
|
qp set_file clo.ezfio
|
||||||
run -534.545881614967 1.e-4
|
run -534.545881614967 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "SO" { # 13.4952s
|
@test "SO" { # 13.4952s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file so.ezfio
|
qp set_file so.ezfio
|
||||||
run -26.0158153138924 1.e-4
|
run -26.0126927641744 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "H2S" { # 13.6745s
|
@test "H2S" { # 13.6745s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file h2s.ezfio
|
qp set_file h2s.ezfio
|
||||||
run -398.859168655255 1.e-4
|
run -398.859168655255 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "OH" { # 13.865s
|
@test "OH" { # 13.865s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file oh.ezfio
|
qp set_file oh.ezfio
|
||||||
run -75.6120779012574 1.e-4
|
run -75.6120779012574 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "SiH2_3B1" { # 13.938ss
|
@test "SiH2_3B1" { # 13.938ss
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file sih2_3b1.ezfio
|
qp set_file sih2_3b1.ezfio
|
||||||
run -290.017539006762 1.e-4
|
run -290.017539006762 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "H3COH" { # 14.7299s
|
@test "H3COH" { # 14.7299s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file h3coh.ezfio
|
qp set_file h3coh.ezfio
|
||||||
run -115.205941463667 1.e-4
|
run -115.205941463667 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "SiH3" { # 15.99s
|
@test "SiH3" { # 15.99s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file sih3.ezfio
|
qp set_file sih3.ezfio
|
||||||
run -5.57241217753818 1.e-4
|
run -5.57241217753818 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "CH4" { # 16.1612s
|
@test "CH4" { # 16.1612s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file ch4.ezfio
|
qp set_file ch4.ezfio
|
||||||
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
|
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
|
||||||
run -40.2409678239136 1.e-4
|
run -40.2409678239136 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "ClF" { # 16.8864s
|
@test "ClF" { # 16.8864s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file clf.ezfio
|
qp set_file clf.ezfio
|
||||||
run -559.170272077166 1.e-4
|
run -559.170128224959 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "SO2" { # 17.5645s
|
@test "SO2" { # 17.5645s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file so2.ezfio
|
qp set_file so2.ezfio
|
||||||
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
||||||
run -41.5746738713298 1.e-4
|
run -41.5746738713298 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "C2H2" { # 17.6827s
|
@test "C2H2" { # 17.6827s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file c2h2.ezfio
|
qp set_file c2h2.ezfio
|
||||||
qp set_mo_class --act="[1-30]" --del="[31-36]"
|
qp set_mo_class --act="[1-30]" --del="[31-36]"
|
||||||
run -12.3656179738175 1.e-4
|
run -12.3658547549095 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "N2" { # 18.0198s
|
@test "N2" { # 18.0198s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file n2.ezfio
|
qp set_file n2.ezfio
|
||||||
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
|
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
|
||||||
run -109.291600196629 1.e-4
|
run -109.291711886659 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "N2H4" { # 18.5006s
|
@test "N2H4" { # 18.5006s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file n2h4.ezfio
|
qp set_file n2h4.ezfio
|
||||||
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
|
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
|
||||||
run -111.367332681559 1.e-4
|
run -111.367332681559 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "CO2" { # 21.1748s
|
@test "CO2" { # 21.1748s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file co2.ezfio
|
qp set_file co2.ezfio
|
||||||
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
|
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
|
||||||
run -187.968599504402 1.e-4
|
run -187.968599504402 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
@ -169,13 +175,13 @@ function run_stoch() {
|
|||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file cu_nh3_4_2plus.ezfio
|
qp set_file cu_nh3_4_2plus.ezfio
|
||||||
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
|
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
|
||||||
run -1862.98614665139 1.e-04
|
run -1862.98614665139 1.e-04 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "HCN" { # 20.3273s
|
@test "HCN" { # 20.3273s
|
||||||
[[ -n $TRAVIS ]] && skip
|
[[ -n $TRAVIS ]] && skip
|
||||||
qp set_file hcn.ezfio
|
qp set_file hcn.ezfio
|
||||||
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
|
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
|
||||||
run -93.0728641601823 1.e-4
|
run -93.0791660745576 1.e-4 100000
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
@ -17,6 +17,10 @@ function run() {
|
|||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
@test "B-B" { # 3s
|
||||||
|
run b2_stretched.ezfio -48.9950585752809
|
||||||
|
}
|
||||||
|
|
||||||
@test "SiH2_3B1" { # 0.539000 1.51094s
|
@test "SiH2_3B1" { # 0.539000 1.51094s
|
||||||
run sih2_3b1.ezfio -289.9654718650881
|
run sih2_3b1.ezfio -289.9654718650881
|
||||||
}
|
}
|
||||||
|
|||||||
@ -21,7 +21,6 @@ function run() {
|
|||||||
eq $energy $3 $thresh
|
eq $energy $3 $thresh
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
@test "H3COH" {
|
@test "H3COH" {
|
||||||
run h3coh.ezfio sr_pbe -115.50238225208
|
run h3coh.ezfio sr_pbe -115.50238225208
|
||||||
}
|
}
|
||||||
|
|||||||
@ -6,6 +6,7 @@ program molden
|
|||||||
character*(128) :: output
|
character*(128) :: output
|
||||||
integer :: i_unit_output,getUnitAndOpen
|
integer :: i_unit_output,getUnitAndOpen
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
|
double precision, parameter :: a0 = 0.529177249d0
|
||||||
|
|
||||||
PROVIDE ezfio_filename
|
PROVIDE ezfio_filename
|
||||||
|
|
||||||
@ -22,7 +23,7 @@ program molden
|
|||||||
trim(element_name(int(nucl_charge(i)))), &
|
trim(element_name(int(nucl_charge(i)))), &
|
||||||
i, &
|
i, &
|
||||||
int(nucl_charge(i)), &
|
int(nucl_charge(i)), &
|
||||||
nucl_coord(i,1), nucl_coord(i,2), nucl_coord(i,3)
|
nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
write(i_unit_output,'(A)') '[GTO]'
|
write(i_unit_output,'(A)') '[GTO]'
|
||||||
|
|||||||
3
tests/input/b2_stretched.zmt
Normal file
3
tests/input/b2_stretched.zmt
Normal file
@ -0,0 +1,3 @@
|
|||||||
|
b
|
||||||
|
b 1 3.0
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user