mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-19 19:52:20 +02:00
GitHub
commit
d516a57650
41
TODO
41
TODO
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@ -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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# 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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* 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 des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
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* Format Fchk (gaussian)
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@ -24,51 +16,22 @@
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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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* 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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* Example : Simple Hartree-Fock program from scratch
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* Examples : subroutine example_module
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# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
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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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# 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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<<<<<<< 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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Davidson Diagonalization
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7
configure
vendored
7
configure
vendored
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@ -3,18 +3,23 @@
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# Quantum Package configuration script
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#
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unset CC
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unset CXX
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TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
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eval set -- "$TEMP"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="$QP_ROOT
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unset CC
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unset CCXX
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# When updating version, update also etc files
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BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
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BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
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DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
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EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz"
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EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz"
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F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
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GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
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IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
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@ -92,52 +92,58 @@ F 1
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1 0.0816000 1.0000000
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BERYLLIUM
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S 9
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1 6863.0000000 0.0002360
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2 1030.0000000 0.0018260
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3 234.7000000 0.0094520
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4 66.5600000 0.0379570
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5 21.6900000 0.1199650
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6 7.7340000 0.2821620
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7 2.9160000 0.4274040
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8 1.1300000 0.2662780
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9 0.1101000 -0.0072750
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S 9
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1 6863.0000000 -0.0000430
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2 1030.0000000 -0.0003330
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3 234.7000000 -0.0017360
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4 66.5600000 -0.0070120
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5 21.6900000 -0.0231260
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6 7.7340000 -0.0581380
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7 2.9160000 -0.1145560
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8 1.1300000 -0.1359080
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9 0.1101000 0.5774410
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S 11
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1 6.863000E+03 2.360000E-04
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2 1.030000E+03 1.826000E-03
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3 2.347000E+02 9.452000E-03
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4 6.656000E+01 3.795700E-02
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5 2.169000E+01 1.199650E-01
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6 7.734000E+00 2.821620E-01
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7 2.916000E+00 4.274040E-01
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8 1.130000E+00 2.662780E-01
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9 2.577000E-01 1.819300E-02
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10 1.101000E-01 -7.275000E-03
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11 4.409000E-02 1.903000E-03
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S 11
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1 6.863000E+03 -4.300000E-05
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2 1.030000E+03 -3.330000E-04
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3 2.347000E+02 -1.736000E-03
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4 6.656000E+01 -7.012000E-03
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5 2.169000E+01 -2.312600E-02
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6 7.734000E+00 -5.813800E-02
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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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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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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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1 0.0150300 1.0000000
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P 3
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1 7.4360000 0.0107360
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2 1.5770000 0.0628540
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3 0.4352000 0.2481800
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1 1.470000E-02 1.000000E+00
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P 5
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1 7.436000E+00 1.073600E-02
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2 1.577000E+00 6.285400E-02
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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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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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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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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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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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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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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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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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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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S 8
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@ -6,10 +6,6 @@ module Bitmasks : sig
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type t =
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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n_mask_gen : Bitmask_number.t;
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generators : int64 array;
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n_mask_cas : Bitmask_number.t;
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cas : int64 array;
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} [@@deriving sexp]
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;;
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val read : unit -> t option
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@ -18,12 +14,7 @@ end = struct
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type t =
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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n_mask_gen : Bitmask_number.t;
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generators : int64 array;
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n_mask_cas : Bitmask_number.t;
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cas : int64 array;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "bitmasks";;
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@ -36,7 +27,6 @@ end = struct
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;
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Ezfio.get_bitmasks_n_int ()
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|> N_int_number.of_int
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;;
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let read_bit_kind () =
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if not (Ezfio.has_bitmasks_bit_kind ()) then
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@ -46,89 +36,12 @@ end = struct
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;
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Ezfio.get_bitmasks_bit_kind ()
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|> Bit_kind.of_int
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;;
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let read_n_mask_gen () =
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if not (Ezfio.has_bitmasks_n_mask_gen ()) then
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Ezfio.set_bitmasks_n_mask_gen 1
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;
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Ezfio.get_bitmasks_n_mask_gen ()
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|> Bitmask_number.of_int
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;;
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let full_mask n_int =
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let range = "[1-"^
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(string_of_int (Ezfio.get_mo_basis_mo_num ()))^"]"
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in
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MO_class.create_active range
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|> MO_class.to_bitlist n_int
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;;
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let read_generators () =
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if not (Ezfio.has_bitmasks_generators ()) then
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begin
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let n_int =
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read_n_int ()
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in
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let act =
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full_mask n_int
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in
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let result = [ act ; act ; act ; act ; act ; act ]
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|> List.map (fun x ->
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let y = Bitlist.to_int64_list x in y@y )
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|> List.concat
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in
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let generators = Ezfio.ezfio_array_of_list ~rank:4
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~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
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in
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Ezfio.set_bitmasks_generators generators
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end;
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Ezfio.get_bitmasks_generators ()
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|> Ezfio.flattened_ezfio
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;;
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let read_n_mask_cas () =
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if not (Ezfio.has_bitmasks_n_mask_cas ()) then
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Ezfio.set_bitmasks_n_mask_cas 1
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;
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Ezfio.get_bitmasks_n_mask_cas ()
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|> Bitmask_number.of_int
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;;
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let read_cas () =
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if not (Ezfio.has_bitmasks_cas ()) then
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begin
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let n_int =
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read_n_int ()
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in
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let act =
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full_mask n_int
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in
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let result = [ act ; act ]
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|> List.map (fun x ->
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let y = Bitlist.to_int64_list x in y@y )
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|> List.concat
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in
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let cas = Ezfio.ezfio_array_of_list ~rank:3
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~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
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in
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Ezfio.set_bitmasks_cas cas
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end;
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Ezfio.get_bitmasks_cas ()
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|> Ezfio.flattened_ezfio
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;;
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let read () =
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if (Ezfio.has_mo_basis_mo_num ()) then
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Some
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{ n_int = read_n_int ();
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bit_kind = read_bit_kind ();
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n_mask_gen = read_n_mask_gen ();
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generators = read_generators ();
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n_mask_cas = read_n_mask_cas ();
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cas = read_cas ();
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}
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else
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None
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@ -138,21 +51,9 @@ end = struct
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Printf.sprintf "
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n_int = %s
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bit_kind = %s
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n_mask_gen = %s
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generators = %s
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n_mask_cas = %s
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cas = %s
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"
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(N_int_number.to_string b.n_int)
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(Bit_kind.to_string b.bit_kind)
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(Bitmask_number.to_string b.n_mask_gen)
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(Array.to_list b.generators
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|> List.map (fun x-> Int64.to_string x)
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|> String.concat ", ")
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(Bitmask_number.to_string b.n_mask_cas)
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(Array.to_list b.cas
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|> List.map (fun x-> Int64.to_string x)
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|> String.concat ", ")
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end
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|
|
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|
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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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} [@@deriving sexp]
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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_rst : t -> Rst_string.t
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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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;;
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let write { n_int ;
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bit_kind ;
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n_det ;
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n_det_qp_edit ;
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expected_s2 ;
|
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psi_coef ;
|
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psi_det ;
|
||||
n_states ;
|
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state_average_weight ;
|
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} =
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let write ?(force=false)
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{ n_int ;
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bit_kind ;
|
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n_det ;
|
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n_det_qp_edit ;
|
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expected_s2 ;
|
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psi_coef ;
|
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psi_det ;
|
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n_states ;
|
||||
state_average_weight ;
|
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} =
|
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write_n_int n_int ;
|
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write_bit_kind bit_kind;
|
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write_n_det n_det;
|
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write_n_states n_states;
|
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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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write_n_det_qp_edit n_det;
|
||||
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
|
||||
|
|
@ -596,7 +597,7 @@ psi_det = %s
|
|||
let new_det =
|
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{ det with n_det = (Det_number.of_int n_det_new) }
|
||||
in
|
||||
write new_det
|
||||
write ~force:true new_det
|
||||
;;
|
||||
|
||||
let extract_state istate =
|
||||
|
|
@ -628,7 +629,7 @@ psi_det = %s
|
|||
let new_det =
|
||||
{ det with n_states = (States_number.of_int 1) }
|
||||
in
|
||||
write new_det
|
||||
write ~force:true new_det
|
||||
;;
|
||||
|
||||
let extract_states range =
|
||||
|
|
@ -665,6 +666,7 @@ psi_det = %s
|
|||
det.psi_coef.(!state_shift+i) <-
|
||||
det.psi_coef.(i+ishift)
|
||||
done
|
||||
; Printf.printf "OK\n%!" ;
|
||||
end;
|
||||
state_shift := !state_shift + n_det
|
||||
) sorted_list
|
||||
|
|
@ -672,7 +674,7 @@ psi_det = %s
|
|||
let new_det =
|
||||
{ det with n_states = (States_number.of_int @@ List.length sorted_list) }
|
||||
in
|
||||
write new_det
|
||||
write ~force:true new_det
|
||||
;;
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -175,7 +175,7 @@ nucl_coord = %s
|
|||
nucl_num
|
||||
) :: (
|
||||
List.init nucl_num (fun i->
|
||||
Printf.sprintf " %-3s %d %s"
|
||||
Printf.sprintf " %-3s %3d %s"
|
||||
(b.nucl_label.(i) |> Element.to_string)
|
||||
(b.nucl_charge.(i) |> Charge.to_int )
|
||||
(b.nucl_coord.(i) |> Point3d.to_string ~units:Units.Angstrom) )
|
||||
|
|
|
|||
|
|
@ -80,7 +80,7 @@ git:
|
|||
./create_git_sha1.sh
|
||||
|
||||
${QP_EZFIO}/Ocaml/ezfio.ml:
|
||||
$(NINJA) -C ${QP_EZFIO}
|
||||
$(NINJA) -C ${QP_ROOT}/config ${QP_ROOT}/lib/libezfio_irp.a
|
||||
|
||||
qp_edit.ml: ../scripts/ezfio_interface/qp_edit_template
|
||||
|
||||
|
|
|
|||
|
|
@ -106,96 +106,6 @@ let set ~core ~inact ~act ~virt ~del =
|
|||
MO_class.to_string virt |> print_endline ;
|
||||
MO_class.to_string del |> print_endline ;
|
||||
|
||||
(* Create masks *)
|
||||
let ia = Excitation.create_single inact act
|
||||
and aa = Excitation.create_single act act
|
||||
and av = Excitation.create_single act virt
|
||||
in
|
||||
let single_excitations = [ ia ; aa ; av ]
|
||||
|> List.map (fun z ->
|
||||
let open Excitation in
|
||||
match z with
|
||||
| Single (x,y) ->
|
||||
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
|
||||
MO_class.to_bitlist n_int (Particle.to_mo_class y) )
|
||||
| Double _ -> assert false
|
||||
)
|
||||
|
||||
and double_excitations = [
|
||||
Excitation.double_of_singles ia ia ;
|
||||
Excitation.double_of_singles ia aa ;
|
||||
Excitation.double_of_singles ia av ;
|
||||
Excitation.double_of_singles aa aa ;
|
||||
Excitation.double_of_singles aa av ;
|
||||
Excitation.double_of_singles av av ]
|
||||
|> List.map (fun x ->
|
||||
let open Excitation in
|
||||
match x with
|
||||
| Single _ -> assert false
|
||||
| Double (x,y,z,t) ->
|
||||
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
|
||||
MO_class.to_bitlist n_int (Particle.to_mo_class y) ,
|
||||
MO_class.to_bitlist n_int (Hole.to_mo_class z),
|
||||
MO_class.to_bitlist n_int (Particle.to_mo_class t) )
|
||||
)
|
||||
in
|
||||
|
||||
let extract_hole (h,_) = h
|
||||
and extract_particle (_,p) = p
|
||||
and extract_hole1 (h,_,_,_) = h
|
||||
and extract_particle1 (_,p,_,_) = p
|
||||
and extract_hole2 (_,_,h,_) = h
|
||||
and extract_particle2 (_,_,_,p) = p
|
||||
in
|
||||
let init = Bitlist.zero n_int in
|
||||
let result = [
|
||||
List.map extract_hole single_excitations
|
||||
|> List.fold_left Bitlist.or_operator init;
|
||||
List.map extract_particle single_excitations
|
||||
|> List.fold_left Bitlist.or_operator init;
|
||||
List.map extract_hole1 double_excitations
|
||||
|> List.fold_left Bitlist.or_operator init;
|
||||
List.map extract_particle1 double_excitations
|
||||
|> List.fold_left Bitlist.or_operator init;
|
||||
List.map extract_hole2 double_excitations
|
||||
|> List.fold_left Bitlist.or_operator init;
|
||||
List.map extract_particle2 double_excitations
|
||||
|> List.fold_left Bitlist.or_operator init;
|
||||
]
|
||||
in
|
||||
|
||||
(* Debug masks in output
|
||||
List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result;
|
||||
*)
|
||||
|
||||
(* Write masks *)
|
||||
let result =
|
||||
List.map (fun x ->
|
||||
let y = Bitlist.to_int64_list x in y@y )
|
||||
result
|
||||
|> List.concat
|
||||
in
|
||||
|
||||
Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
|
||||
Ezfio.set_bitmasks_bit_kind 8;
|
||||
Ezfio.set_bitmasks_n_mask_gen 1;
|
||||
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
|
||||
|> Ezfio.set_bitmasks_generators ;
|
||||
|
||||
let result =
|
||||
let open Excitation in
|
||||
match aa with
|
||||
| Double _ -> assert false
|
||||
| Single (x,y) ->
|
||||
Bitlist.to_int64_list
|
||||
( MO_class.to_bitlist n_int ( Hole.to_mo_class x) ) @
|
||||
Bitlist.to_int64_list
|
||||
( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
|
||||
in
|
||||
Ezfio.set_bitmasks_n_mask_cas 1;
|
||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
|
||||
|> Ezfio.set_bitmasks_cas;
|
||||
|
||||
let data =
|
||||
Array.to_list mo_class
|
||||
|> List.map (fun x -> match x with
|
||||
|
|
|
|||
|
|
@ -78,9 +78,6 @@ let input_data = "
|
|||
| _ -> raise (Invalid_argument \"Bit_kind should be (1|2|4|8).\")
|
||||
end;
|
||||
|
||||
* Bitmask_number : int
|
||||
assert (x > 0) ;
|
||||
|
||||
* MO_coef : float
|
||||
|
||||
* MO_occ : float
|
||||
|
|
|
|||
|
|
@ -839,21 +839,6 @@ if __name__ == "__main__":
|
|||
l_module = d_binaries.keys()
|
||||
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# C h e c k _ c o h e r e n c y #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
for module in dict_root_path.values():
|
||||
|
||||
if module not in d_binaries:
|
||||
l_msg = ["{0} is a root module but does not contain a main file.",
|
||||
"- Create it in {0}",
|
||||
"- Or delete {0} `qp_module uninstall {0}`",
|
||||
"- Or install a module that needs {0} with a main "]
|
||||
|
||||
print "\n".join(l_msg).format(module.rel)
|
||||
sys.exit(1)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# G l o b a l _ b u i l d #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
|
|
|||
|
|
@ -120,7 +120,7 @@ let set str s =
|
|||
match s with
|
||||
{write}
|
||||
| Electrons -> write Electrons.(of_rst, write) s
|
||||
| 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
|
||||
| Ao_basis -> () (* TODO *)
|
||||
| Mo_basis -> () (* TODO *)
|
||||
|
|
|
|||
|
|
@ -3,28 +3,28 @@ integer function number_of_holes(key_in)
|
|||
BEGIN_DOC
|
||||
! Function that returns the number of holes in the inact space
|
||||
!
|
||||
! 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)) )
|
||||
!
|
||||
! (key_in && cas_bitmask)
|
||||
! +---------------------+
|
||||
! electrons in cas xor key_in
|
||||
! +---------------------------------+
|
||||
! electrons outside of cas && reunion_of_core_inact_bitmask
|
||||
! +------------------------------------------------------------------+
|
||||
! electrons in the core/inact space xor reunion_of_core_inact_bitmask
|
||||
! +---------------------------------------------------------------------------------+
|
||||
! holes
|
||||
! popcnt(
|
||||
! xor(
|
||||
! iand(
|
||||
! reunion_of_core_inact_bitmask(1,1),
|
||||
! xor(
|
||||
! key_in(1,1),
|
||||
! iand(
|
||||
! key_in(1,1),
|
||||
! act_bitmask(1,1))
|
||||
! )
|
||||
! ),
|
||||
! reunion_of_core_inact_bitmask(1,1)) )
|
||||
!
|
||||
! (key_in && act_bitmask)
|
||||
! +---------------------+
|
||||
! electrons in cas xor key_in
|
||||
! +---------------------------------+
|
||||
! electrons outside of cas && reunion_of_core_inact_bitmask
|
||||
! +------------------------------------------------------------------+
|
||||
! electrons in the core/inact space xor reunion_of_core_inact_bitmask
|
||||
! +---------------------------------------------------------------------------------+
|
||||
! holes
|
||||
END_DOC
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
|
|
@ -33,74 +33,32 @@ integer function number_of_holes(key_in)
|
|||
|
||||
if(N_int == 1)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(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )
|
||||
else if(N_int == 2)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(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), 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),act_bitmask(2,1)))), 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),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) )
|
||||
else if(N_int == 3)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(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), 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),act_bitmask(2,1)))), 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),act_bitmask(2,2)))), 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),act_bitmask(3,1)))), 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),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) )
|
||||
else if(N_int == 4)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)) )
|
||||
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)) )
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), 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),act_bitmask(2,1)))), 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),act_bitmask(2,2)))), 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),act_bitmask(3,1)))), 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),act_bitmask(3,2)))), 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),act_bitmask(4,1)))), 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),act_bitmask(4,2)))), reunion_of_core_inact_bitmask(4,2)) )
|
||||
else
|
||||
do i = 1, N_int
|
||||
number_of_holes = number_of_holes &
|
||||
|
|
@ -111,11 +69,11 @@ integer function number_of_holes(key_in)
|
|||
xor( &
|
||||
key_in(i,1), & ! MOs of key_in not in the CAS
|
||||
iand( & ! MOs of key_in in the CAS
|
||||
key_in(i,1), cas_bitmask(i,1,1) &
|
||||
key_in(i,1), act_bitmask(i,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),act_bitmask(i,2)))), reunion_of_core_inact_bitmask(i,2)) )
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
|
@ -131,97 +89,37 @@ integer function number_of_particles(key_in)
|
|||
number_of_particles= 0
|
||||
if(N_int == 1)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( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) )) &
|
||||
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ))
|
||||
else if(N_int == 2)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( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
|
||||
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) )
|
||||
else if(N_int == 3)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( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) )) &
|
||||
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) )) &
|
||||
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) )) &
|
||||
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) )) &
|
||||
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) )) &
|
||||
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ))
|
||||
else if(N_int == 4)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)) )
|
||||
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)) )
|
||||
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
|
||||
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) ) &
|
||||
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ) ) &
|
||||
+ popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1))), virt_bitmask(4,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2))), virt_bitmask(4,2) ) )
|
||||
else
|
||||
do i = 1, N_int
|
||||
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( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) )
|
||||
number_of_particles= number_of_particles &
|
||||
+ popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,1))), virt_bitmask(i,1) )) &
|
||||
+ popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2))), virt_bitmask(i,2) ))
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
|
@ -230,7 +128,7 @@ logical function is_a_two_holes_two_particles(key_in)
|
|||
BEGIN_DOC
|
||||
! logical function that returns True if the determinant 'key_in'
|
||||
! belongs to the 2h-2p excitation class of the DDCI space
|
||||
! this is calculated using the CAS_bitmask that defines the active
|
||||
! this is calculated using the act_bitmask that defines the active
|
||||
! orbital space, the inact_bitmasl that defines the inactive oribital space
|
||||
! and the virt_bitmask that defines the virtual orbital space
|
||||
END_DOC
|
||||
|
|
@ -246,174 +144,62 @@ logical function is_a_two_holes_two_particles(key_in)
|
|||
i_diff = 0
|
||||
if(N_int == 1)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(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) )
|
||||
else if(N_int == 2)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(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_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),act_bitmask(2,1)))), 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),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) )) &
|
||||
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ))
|
||||
|
||||
else if(N_int == 3)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(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_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),act_bitmask(2,1)))), 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),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_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),act_bitmask(3,1)))), 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),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ) )
|
||||
else if(N_int == 4)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(4,2),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)) )
|
||||
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)) )
|
||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_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),act_bitmask(2,1)))), 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),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_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),act_bitmask(3,1)))), 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),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(4,2),iand(key_in(3,2),act_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),act_bitmask(4,1)))), 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),act_bitmask(4,2)))), reunion_of_core_inact_bitmask(4,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1))), virt_bitmask(4,1) ) ) &
|
||||
+ popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2))), virt_bitmask(4,2) ) )
|
||||
|
||||
else
|
||||
|
||||
do i = 1, N_int
|
||||
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,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( 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( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,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),act_bitmask(i,2)))), reunion_of_core_inact_bitmask(i,2)) ) &
|
||||
+ popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,1))), virt_bitmask(i,1) )) &
|
||||
+ popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2))), virt_bitmask(i,2) ))
|
||||
enddo
|
||||
endif
|
||||
is_a_two_holes_two_particles = (i_diff >3)
|
||||
|
|
@ -434,8 +220,8 @@ integer function number_of_holes_verbose(key_in)
|
|||
print*,'jey_in = '
|
||||
call debug_det(key_in,N_int)
|
||||
number_of_holes_verbose = 0
|
||||
key_tmp(1,1) = xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))
|
||||
key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1)))
|
||||
key_tmp(1,1) = xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))
|
||||
key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
|
||||
call debug_det(key_tmp,N_int)
|
||||
key_tmp(1,1) = iand(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1))
|
||||
key_tmp(1,2) = iand(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2))
|
||||
|
|
@ -446,8 +232,8 @@ integer function number_of_holes_verbose(key_in)
|
|||
! number_of_holes_verbose = number_of_holes_verbose + popcnt(key_tmp(1,1)) &
|
||||
! + popcnt(key_tmp(1,2))
|
||||
number_of_holes_verbose = number_of_holes_verbose &
|
||||
+ 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(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(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),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )
|
||||
print*,'----------------------'
|
||||
end
|
||||
|
||||
|
|
@ -464,8 +250,8 @@ integer function number_of_particles_verbose(key_in)
|
|||
print*,'jey_in = '
|
||||
call debug_det(key_in,N_int)
|
||||
number_of_particles_verbose = 0
|
||||
key_tmp(1,1) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1)))
|
||||
key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1)))
|
||||
key_tmp(1,1) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
|
||||
key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
|
||||
call debug_det(key_tmp,N_int)
|
||||
key_tmp(1,1) = iand(key_tmp(1,2),virt_bitmask(1,2))
|
||||
key_tmp(1,2) = iand(key_tmp(1,2),virt_bitmask(1,2))
|
||||
|
|
@ -476,18 +262,16 @@ integer function number_of_particles_verbose(key_in)
|
|||
! number_of_particles_verbose = number_of_particles_verbose + popcnt(key_tmp(1,1)) &
|
||||
! + popcnt(key_tmp(1,2))
|
||||
number_of_particles_verbose = number_of_particles_verbose &
|
||||
+ 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(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
|
||||
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ), virt_bitmask(1,2)) )
|
||||
end
|
||||
|
||||
logical function is_a_1h1p(key_in)
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
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 = .True.
|
||||
endif
|
||||
|
||||
is_a_1h1p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 1)
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -495,10 +279,8 @@ logical function is_a_1h2p(key_in)
|
|||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
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 = .True.
|
||||
endif
|
||||
|
||||
is_a_1h2p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 2)
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -506,10 +288,8 @@ logical function is_a_2h1p(key_in)
|
|||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
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 = .True.
|
||||
endif
|
||||
|
||||
is_a_2h1p = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 1)
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -517,10 +297,8 @@ logical function is_a_1h(key_in)
|
|||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
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 = .True.
|
||||
endif
|
||||
|
||||
is_a_1h = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 0)
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -528,10 +306,8 @@ logical function is_a_1p(key_in)
|
|||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
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 = .True.
|
||||
endif
|
||||
|
||||
is_a_1p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 1)
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -539,10 +315,8 @@ logical function is_a_2p(key_in)
|
|||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
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 = .True.
|
||||
endif
|
||||
|
||||
is_a_2p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 2)
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -550,10 +324,8 @@ logical function is_a_2h(key_in)
|
|||
implicit none
|
||||
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||
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 = .True.
|
||||
endif
|
||||
|
||||
is_a_2h = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 0)
|
||||
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -1,8 +1,4 @@
|
|||
bitmasks
|
||||
N_int integer
|
||||
bit_kind integer
|
||||
N_mask_gen integer
|
||||
generators integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,6,bitmasks_N_mask_gen)
|
||||
N_mask_cas integer
|
||||
cas integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,bitmasks_N_mask_cas)
|
||||
|
||||
|
|
|
|||
|
|
@ -97,103 +97,9 @@ BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
|
|||
ref_bitmask = HF_bitmask
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_generators_bitmask ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of bitmasks for generators
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename N_int
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_N_mask_gen(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask)
|
||||
integer :: N_int_check
|
||||
integer :: bit_kind_check
|
||||
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
|
||||
if (bit_kind_check /= bit_kind) then
|
||||
print *, bit_kind_check, bit_kind
|
||||
print *, 'Error: bit_kind is not correct in EZFIO file'
|
||||
endif
|
||||
call ezfio_get_bitmasks_N_int(N_int_check)
|
||||
if (N_int_check /= N_int) then
|
||||
print *, N_int_check, N_int
|
||||
print *, 'Error: N_int is not correct in EZFIO file'
|
||||
endif
|
||||
else
|
||||
N_generators_bitmask = 1
|
||||
endif
|
||||
ASSERT (N_generators_bitmask > 0)
|
||||
call write_int(6,N_generators_bitmask,'N_generators_bitmask')
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read N_generators_bitmask with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of bitmasks for generators
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename N_int
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_N_mask_gen(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart)
|
||||
integer :: N_int_check
|
||||
integer :: bit_kind_check
|
||||
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
|
||||
if (bit_kind_check /= bit_kind) then
|
||||
print *, bit_kind_check, bit_kind
|
||||
print *, 'Error: bit_kind is not correct in EZFIO file'
|
||||
endif
|
||||
call ezfio_get_bitmasks_N_int(N_int_check)
|
||||
if (N_int_check /= N_int) then
|
||||
print *, N_int_check, N_int
|
||||
print *, 'Error: N_int is not correct in EZFIO file'
|
||||
endif
|
||||
else
|
||||
N_generators_bitmask_restart = 1
|
||||
endif
|
||||
ASSERT (N_generators_bitmask_restart > 0)
|
||||
call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read N_generators_bitmask_restart with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ]
|
||||
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for generator determinants.
|
||||
|
|
@ -215,231 +121,19 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_gen
|
|||
!
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int
|
||||
PROVIDE generators_bitmask_restart
|
||||
PROVIDE ezfio_filename full_ijkl_bitmask
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_generators(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_generators(generators_bitmask_restart)
|
||||
else
|
||||
integer :: k, ispin
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
|
||||
enddo
|
||||
enddo
|
||||
integer :: ispin, i
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask(i,ispin,s_hole ) = reunion_of_inact_act_bitmask(i,ispin)
|
||||
generators_bitmask(i,ispin,s_part ) = reunion_of_act_virt_bitmask(i,ispin)
|
||||
generators_bitmask(i,ispin,d_hole1) = reunion_of_inact_act_bitmask(i,ispin)
|
||||
generators_bitmask(i,ispin,d_part1) = reunion_of_act_virt_bitmask(i,ispin)
|
||||
generators_bitmask(i,ispin,d_hole2) = reunion_of_inact_act_bitmask(i,ispin)
|
||||
generators_bitmask(i,ispin,d_part2) = reunion_of_act_virt_bitmask(i,ispin)
|
||||
enddo
|
||||
endif
|
||||
|
||||
integer :: i
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) )
|
||||
generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) )
|
||||
generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) )
|
||||
generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) )
|
||||
generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) )
|
||||
generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read generators_bitmask_restart with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for generator determinants.
|
||||
! (N_int, alpha/beta, hole/particle, generator).
|
||||
!
|
||||
! 3rd index is :
|
||||
!
|
||||
! * 1 : hole for single exc
|
||||
!
|
||||
! * 2 : particle for single exc
|
||||
!
|
||||
! * 3 : hole for 1st exc of double
|
||||
!
|
||||
! * 4 : particle for 1st exc of double
|
||||
!
|
||||
! * 5 : hole for 2nd exc of double
|
||||
!
|
||||
! * 6 : particle for 2nd exc of double
|
||||
!
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_generators(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_generators(generators_bitmask)
|
||||
else
|
||||
integer :: k, ispin, i
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
|
||||
generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
do i=1,N_int
|
||||
generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) )
|
||||
generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) )
|
||||
generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) )
|
||||
generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) )
|
||||
generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) )
|
||||
generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read generators_bitmask with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_cas_bitmask ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of bitmasks for CAS
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
PROVIDE N_cas_bitmask N_int
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_N_mask_cas(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask)
|
||||
integer :: N_int_check
|
||||
integer :: bit_kind_check
|
||||
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
|
||||
if (bit_kind_check /= bit_kind) then
|
||||
print *, bit_kind_check, bit_kind
|
||||
print *, 'Error: bit_kind is not correct in EZFIO file'
|
||||
endif
|
||||
call ezfio_get_bitmasks_N_int(N_int_check)
|
||||
if (N_int_check /= N_int) then
|
||||
print *, N_int_check, N_int
|
||||
print *, 'Error: N_int is not correct in EZFIO file'
|
||||
endif
|
||||
else
|
||||
N_cas_bitmask = 1
|
||||
endif
|
||||
call write_int(6,N_cas_bitmask,'N_cas_bitmask')
|
||||
endif
|
||||
ASSERT (N_cas_bitmask > 0)
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read N_cas_bitmask with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
||||
END_DOC
|
||||
logical :: exists
|
||||
integer :: i,i_part,i_gen,j,k
|
||||
PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask
|
||||
PROVIDE n_generators_bitmask HF_bitmask
|
||||
|
||||
if (mpi_master) then
|
||||
call ezfio_has_bitmasks_cas(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_cas(cas_bitmask)
|
||||
else
|
||||
if(N_generators_bitmask == 1)then
|
||||
do j=1, N_cas_bitmask
|
||||
do i=1, N_int
|
||||
cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
|
||||
cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
i_part = 2
|
||||
i_gen = 1
|
||||
do j=1, N_cas_bitmask
|
||||
do i=1, N_int
|
||||
cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
|
||||
cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
do i=1,N_cas_bitmask
|
||||
do j = 1, N_cas_bitmask
|
||||
do k=1,N_int
|
||||
cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
write(*,*) 'Read CAS bitmask'
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read cas_bitmask with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -469,6 +163,19 @@ BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask, (N_int,2)]
|
|||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer(bit_kind), reunion_of_act_virt_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive and active bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
|
||||
do i = 1, N_int
|
||||
reunion_of_act_virt_bitmask(i,1) = ior(virt_bitmask(i,1),act_bitmask(i,1))
|
||||
reunion_of_act_virt_bitmask(i,2) = ior(virt_bitmask(i,2),act_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
|
|
@ -491,8 +198,8 @@ BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
|
|||
END_DOC
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
|
||||
reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
|
||||
reunion_of_bitmask(i,1) = ior(ior(act_bitmask(i,1),inact_bitmask(i,1)),virt_bitmask(i,1))
|
||||
reunion_of_bitmask(i,2) = ior(ior(act_bitmask(i,2),inact_bitmask(i,2)),virt_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -512,14 +219,6 @@ END_PROVIDER
|
|||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Current bitmask for the generators
|
||||
END_DOC
|
||||
i_bitmask_gen = 1
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
|
||||
implicit none
|
||||
|
|
@ -537,21 +236,7 @@ BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
|
|||
implicit none
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1))
|
||||
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
|
||||
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),act_bitmask(i,1))
|
||||
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),act_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Reunion of the inactive, active and virtual bitmasks
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
do i = 1, N_int
|
||||
reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
|
||||
reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -129,6 +129,15 @@ BEGIN_PROVIDER [integer, dim_list_inact_orb]
|
|||
dim_list_inact_orb = max(n_inact_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, dim_list_core_inact_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! dimensions for the allocation of list_core.
|
||||
! it is at least 1
|
||||
END_DOC
|
||||
dim_list_core_inact_orb = max(n_core_inact_orb,1)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, dim_list_act_orb]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -168,43 +177,67 @@ END_PROVIDER
|
|||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), core_bitmask , (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), act_bitmask , (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask , (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), del_bitmask , (N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmask identifying the core/inactive/active/virtual/deleted MOs
|
||||
! Bitmask identifying the core MOs
|
||||
END_DOC
|
||||
|
||||
core_bitmask = 0_bit_kind
|
||||
inact_bitmask = 0_bit_kind
|
||||
act_bitmask = 0_bit_kind
|
||||
virt_bitmask = 0_bit_kind
|
||||
del_bitmask = 0_bit_kind
|
||||
|
||||
if(n_core_orb > 0)then
|
||||
call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
|
||||
call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmask identifying the inactive MOs
|
||||
END_DOC
|
||||
inact_bitmask = 0_bit_kind
|
||||
if(n_inact_orb > 0)then
|
||||
call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
|
||||
call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), act_bitmask , (N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmask identifying the active MOs
|
||||
END_DOC
|
||||
act_bitmask = 0_bit_kind
|
||||
if(n_act_orb > 0)then
|
||||
call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
|
||||
call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask , (N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmask identifying the virtual MOs
|
||||
END_DOC
|
||||
virt_bitmask = 0_bit_kind
|
||||
if(n_virt_orb > 0)then
|
||||
call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
|
||||
call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), del_bitmask , (N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmask identifying the deleted MOs
|
||||
END_DOC
|
||||
|
||||
del_bitmask = 0_bit_kind
|
||||
|
||||
if(n_del_orb > 0)then
|
||||
call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
|
||||
call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
|
@ -322,13 +355,12 @@ END_PROVIDER
|
|||
enddo
|
||||
print *, 'Active MOs:'
|
||||
print *, list_act(1:n_act_orb)
|
||||
print*, list_act_reverse(1:n_act_orb)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, list_core_inact , (n_core_inact_orb) ]
|
||||
BEGIN_PROVIDER [ integer, list_core_inact , (dim_list_core_inact_orb) ]
|
||||
&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
|
|||
|
|
@ -1,26 +1,5 @@
|
|||
|
||||
use bitmasks
|
||||
subroutine initialize_bitmask_to_restart_ones
|
||||
implicit none
|
||||
integer :: i,j,k,l,m
|
||||
integer :: ispin
|
||||
BEGIN_DOC
|
||||
! Initialization of the generators_bitmask to the restart bitmask
|
||||
END_DOC
|
||||
do i = 1, N_int
|
||||
do k=1,N_generators_bitmask
|
||||
do ispin=1,2
|
||||
generators_bitmask(i,ispin,s_hole ,k) = generators_bitmask_restart(i,ispin,s_hole ,k)
|
||||
generators_bitmask(i,ispin,s_part ,k) = generators_bitmask_restart(i,ispin,s_part ,k)
|
||||
generators_bitmask(i,ispin,d_hole1,k) = generators_bitmask_restart(i,ispin,d_hole1,k)
|
||||
generators_bitmask(i,ispin,d_part1,k) = generators_bitmask_restart(i,ispin,d_part1,k)
|
||||
generators_bitmask(i,ispin,d_hole2,k) = generators_bitmask_restart(i,ispin,d_hole2,k)
|
||||
generators_bitmask(i,ispin,d_part2,k) = generators_bitmask_restart(i,ispin,d_part2,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine modify_bitmasks_for_hole(i_hole)
|
||||
implicit none
|
||||
|
|
@ -33,26 +12,22 @@ subroutine modify_bitmasks_for_hole(i_hole)
|
|||
END_DOC
|
||||
|
||||
! Set to Zero the holes
|
||||
do k=1,N_generators_bitmask
|
||||
do l = 1, 3
|
||||
do l = 1, 3
|
||||
i = index_holes_bitmask(l)
|
||||
do ispin=1,2
|
||||
do j = 1, N_int
|
||||
generators_bitmask(j,ispin,i,k) = 0_bit_kind
|
||||
generators_bitmask(j,ispin,i) = 0_bit_kind
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
k = shiftr(i_hole-1,bit_kind_shift)+1
|
||||
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
||||
do m = 1, N_generators_bitmask
|
||||
do l = 1, 3
|
||||
do l = 1, 3
|
||||
i = index_holes_bitmask(l)
|
||||
do ispin=1,2
|
||||
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j)
|
||||
generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
|
@ -69,13 +44,11 @@ subroutine modify_bitmasks_for_hole_in_out(i_hole)
|
|||
|
||||
k = shiftr(i_hole-1,bit_kind_shift)+1
|
||||
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
||||
do m = 1, N_generators_bitmask
|
||||
do l = 1, 3
|
||||
do l = 1, 3
|
||||
i = index_holes_bitmask(l)
|
||||
do ispin=1,2
|
||||
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j)
|
||||
generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
|
@ -91,75 +64,67 @@ subroutine modify_bitmasks_for_particl(i_part)
|
|||
END_DOC
|
||||
|
||||
! Set to Zero the particles
|
||||
do k=1,N_generators_bitmask
|
||||
do l = 1, 3
|
||||
do l = 1, 3
|
||||
i = index_particl_bitmask(l)
|
||||
do ispin=1,2
|
||||
do ispin=1,2
|
||||
do j = 1, N_int
|
||||
generators_bitmask(j,ispin,i,k) = 0_bit_kind
|
||||
generators_bitmask(j,ispin,i) = 0_bit_kind
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
k = shiftr(i_part-1,bit_kind_shift)+1
|
||||
j = i_part-shiftl(k-1,bit_kind_shift)-1
|
||||
do m = 1, N_generators_bitmask
|
||||
do l = 1, 3
|
||||
do l = 1, 3
|
||||
i = index_particl_bitmask(l)
|
||||
do ispin=1,2
|
||||
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j)
|
||||
generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine set_bitmask_particl_as_input(input_bimask)
|
||||
subroutine set_bitmask_particl_as_input(input_bitmask)
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: input_bimask(N_int,2)
|
||||
integer(bit_kind), intent(in) :: input_bitmask(N_int,2)
|
||||
integer :: i,j,k,l,m
|
||||
integer :: ispin
|
||||
BEGIN_DOC
|
||||
! set the generators_bitmask for the particles
|
||||
! as the input_bimask
|
||||
! as the input_bitmask
|
||||
END_DOC
|
||||
|
||||
do k=1,N_generators_bitmask
|
||||
do l = 1, 3
|
||||
do l = 1, 3
|
||||
i = index_particl_bitmask(l)
|
||||
do ispin=1,2
|
||||
do ispin=1,2
|
||||
do j = 1, N_int
|
||||
generators_bitmask(j,ispin,i,k) = input_bimask(j,ispin)
|
||||
generators_bitmask(j,ispin,i) = input_bitmask(j,ispin)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
touch generators_bitmask
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine set_bitmask_hole_as_input(input_bimask)
|
||||
subroutine set_bitmask_hole_as_input(input_bitmask)
|
||||
implicit none
|
||||
integer(bit_kind), intent(in) :: input_bimask(N_int,2)
|
||||
integer(bit_kind), intent(in) :: input_bitmask(N_int,2)
|
||||
integer :: i,j,k,l,m
|
||||
integer :: ispin
|
||||
BEGIN_DOC
|
||||
! set the generators_bitmask for the holes
|
||||
! as the input_bimask
|
||||
! as the input_bitmask
|
||||
END_DOC
|
||||
|
||||
do k=1,N_generators_bitmask
|
||||
do l = 1, 3
|
||||
do l = 1, 3
|
||||
i = index_holes_bitmask(l)
|
||||
do ispin=1,2
|
||||
do j = 1, N_int
|
||||
generators_bitmask(j,ispin,i,k) = input_bimask(j,ispin)
|
||||
generators_bitmask(j,ispin,i) = input_bitmask(j,ispin)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
touch generators_bitmask
|
||||
|
||||
|
|
@ -173,11 +138,10 @@ subroutine print_generators_bitmasks_holes
|
|||
|
||||
allocate(key_tmp(N_int,2))
|
||||
do l = 1, 3
|
||||
k = 1
|
||||
i = index_holes_bitmask(l)
|
||||
i = index_holes_bitmask(l)
|
||||
do j = 1, N_int
|
||||
key_tmp(j,1) = generators_bitmask(j,1,i,k)
|
||||
key_tmp(j,2) = generators_bitmask(j,2,i,k)
|
||||
key_tmp(j,1) = generators_bitmask(j,1,i)
|
||||
key_tmp(j,2) = generators_bitmask(j,2,i)
|
||||
enddo
|
||||
print*,''
|
||||
print*,'index hole = ',i
|
||||
|
|
@ -195,57 +159,10 @@ subroutine print_generators_bitmasks_particles
|
|||
|
||||
allocate(key_tmp(N_int,2))
|
||||
do l = 1, 3
|
||||
k = 1
|
||||
i = index_particl_bitmask(l)
|
||||
i = index_particl_bitmask(l)
|
||||
do j = 1, N_int
|
||||
key_tmp(j,1) = generators_bitmask(j,1,i,k)
|
||||
key_tmp(j,2) = generators_bitmask(j,2,i,k)
|
||||
enddo
|
||||
print*,''
|
||||
print*,'index particl ',i
|
||||
call print_det(key_tmp,N_int)
|
||||
print*,''
|
||||
enddo
|
||||
deallocate(key_tmp)
|
||||
|
||||
end
|
||||
|
||||
subroutine print_generators_bitmasks_holes_for_one_generator(i_gen)
|
||||
implicit none
|
||||
integer, intent(in) :: i_gen
|
||||
integer :: i,j,k,l
|
||||
integer(bit_kind),allocatable :: key_tmp(:,:)
|
||||
|
||||
allocate(key_tmp(N_int,2))
|
||||
do l = 1, 3
|
||||
k = i_gen
|
||||
i = index_holes_bitmask(l)
|
||||
do j = 1, N_int
|
||||
key_tmp(j,1) = generators_bitmask(j,1,i,k)
|
||||
key_tmp(j,2) = generators_bitmask(j,2,i,k)
|
||||
enddo
|
||||
print*,''
|
||||
print*,'index hole = ',i
|
||||
call print_det(key_tmp,N_int)
|
||||
print*,''
|
||||
enddo
|
||||
deallocate(key_tmp)
|
||||
|
||||
end
|
||||
|
||||
subroutine print_generators_bitmasks_particles_for_one_generator(i_gen)
|
||||
implicit none
|
||||
integer, intent(in) :: i_gen
|
||||
integer :: i,j,k,l
|
||||
integer(bit_kind),allocatable :: key_tmp(:,:)
|
||||
|
||||
allocate(key_tmp(N_int,2))
|
||||
do l = 1, 3
|
||||
k = i_gen
|
||||
i = index_particl_bitmask(l)
|
||||
do j = 1, N_int
|
||||
key_tmp(j,1) = generators_bitmask(j,1,i,k)
|
||||
key_tmp(j,2) = generators_bitmask(j,2,i,k)
|
||||
key_tmp(j,1) = generators_bitmask(j,1,i)
|
||||
key_tmp(j,2) = generators_bitmask(j,2,i)
|
||||
enddo
|
||||
print*,''
|
||||
print*,'index particl ',i
|
||||
|
|
@ -257,7 +174,7 @@ subroutine print_generators_bitmasks_particles_for_one_generator(i_gen)
|
|||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer, index_holes_bitmask, (3)]
|
||||
BEGIN_PROVIDER [integer, index_holes_bitmask, (3)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Index of the holes in the generators_bitmasks
|
||||
|
|
|
|||
49
src/casscf/50.casscf.bats
Normal file
49
src/casscf/50.casscf.bats
Normal file
|
|
@ -0,0 +1,49 @@
|
|||
#!/usr/bin/env bats
|
||||
|
||||
source $QP_ROOT/tests/bats/common.bats.sh
|
||||
source $QP_ROOT/quantum_package.rc
|
||||
|
||||
|
||||
function run_stoch() {
|
||||
thresh=$2
|
||||
test_exe casscf || skip
|
||||
qp set perturbation do_pt2 True
|
||||
qp set determinants n_det_max $3
|
||||
qp set davidson threshold_davidson 1.e-10
|
||||
qp set davidson n_states_diag 4
|
||||
qp run casscf | tee casscf.out
|
||||
energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
|
||||
eq $energy1 $1 $thresh
|
||||
}
|
||||
|
||||
@test "F2" { # 18.0198s
|
||||
rm -rf f2_casscf
|
||||
qp_create_ezfio -b aug-cc-pvdz ../input/f2.zmt -o f2_casscf
|
||||
qp set_file f2_casscf
|
||||
qp run scf
|
||||
qp set_mo_class --core="[1-6,8-9]" --act="[7,10]" --virt="[11-46]"
|
||||
run_stoch -198.773366970 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "N2" { # 18.0198s
|
||||
rm -rf n2_casscf
|
||||
qp_create_ezfio -b aug-cc-pvdz ../input/n2.xyz -o n2_casscf
|
||||
qp set_file n2_casscf
|
||||
qp run scf
|
||||
qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
|
||||
run_stoch -109.0961643162 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "N2_stretched" {
|
||||
rm -rf n2_stretched_casscf
|
||||
qp_create_ezfio -b aug-cc-pvdz -m 7 ../input/n2_stretched.xyz -o n2_stretched_casscf
|
||||
qp set_file n2_stretched_casscf
|
||||
qp run scf | tee scf.out
|
||||
qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
|
||||
qp set electrons elec_alpha_num 7
|
||||
qp set electrons elec_beta_num 7
|
||||
run_stoch -108.7860471300 1.e-4 100000
|
||||
#
|
||||
|
||||
}
|
||||
|
||||
|
|
@ -16,4 +16,16 @@ doc: If true, the CASSCF starts with a CISD wave function
|
|||
interface: ezfio,provider,ocaml
|
||||
default: True
|
||||
|
||||
[state_following_casscf]
|
||||
type: logical
|
||||
doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
|
||||
[level_shift_casscf]
|
||||
type: Positive_float
|
||||
doc: Energy shift on the virtual MOs to improve SCF convergence
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.005
|
||||
|
||||
|
|
|
|||
1
src/casscf/MORALITY
Normal file
1
src/casscf/MORALITY
Normal file
|
|
@ -0,0 +1 @@
|
|||
the CASCF can be obtained if a proper guess is given to the WF part
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
cipsi
|
||||
selectors_full
|
||||
generators_fluid
|
||||
generators_cas
|
||||
two_body_rdm
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
! -*- F90 -*-
|
||||
BEGIN_PROVIDER [logical, bavard]
|
||||
! bavard=.true.
|
||||
bavard=.false.
|
||||
! bavard=.true.
|
||||
bavard=.false.
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -3,99 +3,27 @@ program casscf
|
|||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
call reorder_orbitals_for_casscf
|
||||
no_vvvv_integrals = .True.
|
||||
SOFT_TOUCH no_vvvv_integrals
|
||||
threshold_davidson = 1.d-7
|
||||
touch threshold_davidson
|
||||
if(cisd_guess)then
|
||||
logical :: converged
|
||||
integer :: iteration
|
||||
double precision :: energy
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
print*,'USING A CISD WAVE FUNCTION AS GUESS FOR THE MCSCF WF'
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
converged = .False.
|
||||
iteration = 0
|
||||
generators_type = "HF"
|
||||
touch generators_type
|
||||
read_wf = .False.
|
||||
touch read_wf
|
||||
logical :: do_cisdtq
|
||||
do_cisdtq = .True.
|
||||
double precision :: thr
|
||||
thr = 5.d-3
|
||||
do while (.not.converged)
|
||||
call cisd_scf_iteration(converged,iteration,energy,thr)
|
||||
if(HF_index.ne.1.and.iteration.gt.0)then
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
print*,'The HF determinant is not the dominant determinant in the CISD WF ...'
|
||||
print*,'Therefore we skip the CISD WF ..'
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
do_cisdtq = .False.
|
||||
exit
|
||||
endif
|
||||
if(iteration.gt.15.and..not.converged)then
|
||||
print*,'It seems that the orbital optimization for the CISD WAVE FUNCTION CANNOT CONVERGE ...'
|
||||
print*,'Passing to CISDTQ WAVE FUNCTION'
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if(do_cisdtq)then
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
print*,'SWITCHING WITH A CISDTQ WAVE FUNCTION AS GUESS FOR THE MCSCF WF'
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
converged = .False.
|
||||
iteration = 0
|
||||
read_wf = .False.
|
||||
touch read_wf
|
||||
pt2_max = 0.01d0
|
||||
touch pt2_max
|
||||
energy = 0.d0
|
||||
do while (.not.converged)
|
||||
call cisdtq_scf_iteration(converged,iteration,energy,thr)
|
||||
if(HF_index.ne.1.and.iteration.gt.0)then
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
print*,'The HF determinant is not the dominant determinant in the CISDTQ WF ...'
|
||||
print*,'Therefore we skip the CISDTQ WF ..'
|
||||
print*,'*******************************'
|
||||
print*,'*******************************'
|
||||
exit
|
||||
endif
|
||||
if(iteration.gt.15.and..not.converged)then
|
||||
print*,'It seems that the orbital optimization for the CISDTQ WAVE FUNCTION CANNOT CONVERGE ...'
|
||||
print*,'Passing to CISDTQ WAVE FUNCTION'
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
read_wf = .False.
|
||||
touch read_wf
|
||||
pt2_max = 0.0d0
|
||||
touch pt2_max
|
||||
! call run_cipsi_scf
|
||||
call run
|
||||
pt2_max = 0.02
|
||||
SOFT_TOUCH no_vvvv_integrals pt2_max
|
||||
call run_stochastic_cipsi
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
double precision :: energy_old, energy
|
||||
logical :: converged
|
||||
logical :: converged,state_following_casscf_save
|
||||
integer :: iteration
|
||||
converged = .False.
|
||||
|
||||
energy = 0.d0
|
||||
mo_label = "MCSCF"
|
||||
iteration = 1
|
||||
state_following_casscf_save = state_following_casscf
|
||||
state_following_casscf = .True.
|
||||
touch state_following_casscf
|
||||
do while (.not.converged)
|
||||
call run_stochastic_cipsi
|
||||
energy_old = energy
|
||||
|
|
@ -107,17 +35,22 @@ subroutine run
|
|||
call write_double(6,energy_improvement, 'Predicted energy improvement')
|
||||
|
||||
converged = dabs(energy_improvement) < thresh_scf
|
||||
! pt2_max = dabs(energy_improvement / pt2_relative_error)
|
||||
pt2_max = dabs(energy_improvement / pt2_relative_error)
|
||||
|
||||
mo_coef = NewOrbs
|
||||
mo_occ = occnum
|
||||
call save_mos
|
||||
iteration += 1
|
||||
N_det = N_det/2
|
||||
N_det = max(N_det/2 ,N_states)
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
read_wf = .True.
|
||||
call clear_mo_map
|
||||
SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
|
||||
if(iteration .gt. 3)then
|
||||
state_following_casscf = state_following_casscf_save
|
||||
touch state_following_casscf
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -1,14 +0,0 @@
|
|||
subroutine only_act_bitmask
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
do k = 1, N_generators_bitmask
|
||||
do j = 1, 6
|
||||
do i = 1, N_int
|
||||
generators_bitmask(i,1,j,k) = act_bitmask(i,1)
|
||||
generators_bitmask(i,2,j,k) = act_bitmask(i,2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
touch generators_bitmask
|
||||
end
|
||||
|
||||
|
|
@ -1,75 +0,0 @@
|
|||
subroutine run_cipsi_scf
|
||||
implicit none
|
||||
double precision :: energy_old, energy, extrap,extrap_old,pt2_max_begin
|
||||
logical :: converged
|
||||
integer :: iteration
|
||||
print*,'*********************************'
|
||||
print*,'*********************************'
|
||||
print*,' DOING THE CIPSI-SCF '
|
||||
print*,'*********************************'
|
||||
converged = .False.
|
||||
pt2_max_begin = pt2_max
|
||||
energy = 0.d0
|
||||
extrap = 0.d0
|
||||
mo_label = "MCSCF"
|
||||
iteration = 1
|
||||
threshold_davidson = 1.d-09
|
||||
touch threshold_davidson
|
||||
do while (.not.converged)
|
||||
print*,''
|
||||
call write_int(6,iteration,'CI STEP OF THE ITERATION = ')
|
||||
call write_double(6,pt2_max,'PT2 MAX = ')
|
||||
!call cisd_guess_wf
|
||||
generators_type = "CAS"
|
||||
touch generators_type
|
||||
call run_stochastic_cipsi
|
||||
call change_orb_cipsi(converged,iteration,energy)
|
||||
if(iteration.gt.n_it_scf_max.and..not.converged)then
|
||||
print*,'It seems that the orbital optimization for the CISDTQ WAVE FUNCTION CANNOT CONVERGE ...'
|
||||
print*,'The required delta E was :',thresh_scf
|
||||
print*,'The obtained delta E was :',extrap - extrap_old
|
||||
print*,'After ',iteration,'iterations ...'
|
||||
print*,'Getting out of the SCF loop ...'
|
||||
exit
|
||||
endif
|
||||
iteration += 1
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine change_orb_cipsi(converged,iteration,energy)
|
||||
implicit none
|
||||
double precision :: energy_old, extrap,extrap_old,pt2_max_begin
|
||||
double precision, intent(inout):: energy
|
||||
logical, intent(out) :: converged
|
||||
integer, intent(in) :: iteration
|
||||
extrap_old = energy
|
||||
energy = eone+etwo+ecore
|
||||
extrap = extrapolated_energy(2,1)
|
||||
|
||||
call write_time(6)
|
||||
call write_int(6,iteration,'CAS-SCF iteration')
|
||||
call write_double(6,energy,'CAS-SCF variational energy')
|
||||
call write_double(6,extrap,'CAS-SCF extrapolated energy')
|
||||
call write_double(6,extrap - extrap_old,'Change in extrapolated energy')
|
||||
energy = extrap
|
||||
call write_double(6,energy_improvement, 'Predicted energy improvement')
|
||||
|
||||
converged = dabs(extrap - extrap_old) < thresh_scf
|
||||
pt2_max = dabs(extrap - extrap_old) * 10.d0
|
||||
pt2_max = min(pt2_max,1.d-2)
|
||||
pt2_max = max(pt2_max,1.d-10)
|
||||
if(N_det.gt.10**6)then
|
||||
pt2_max = max(pt2_max,1.d-2)
|
||||
endif
|
||||
|
||||
mo_coef = NewOrbs
|
||||
call save_mos
|
||||
call map_deinit(mo_integrals_map)
|
||||
N_det = N_det/2
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
read_wf = .True.
|
||||
FREE mo_integrals_map mo_two_e_integrals_in_map
|
||||
SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
|
||||
end
|
||||
|
|
@ -1,85 +0,0 @@
|
|||
subroutine cisd_scf_iteration(converged,iteration,energy,thr)
|
||||
implicit none
|
||||
double precision, intent(in) :: thr
|
||||
logical, intent(out) :: converged
|
||||
integer, intent(inout) :: iteration
|
||||
double precision, intent(out) :: energy
|
||||
converged = .False.
|
||||
call only_act_bitmask
|
||||
N_det = N_det_generators
|
||||
psi_coef = psi_coef_generators
|
||||
psi_det = psi_det_generators
|
||||
touch N_det psi_coef psi_det
|
||||
call run_cisd
|
||||
call change_orb_cisd(converged,iteration,energy,thr)
|
||||
end
|
||||
|
||||
|
||||
subroutine cisd_guess_wf
|
||||
implicit none
|
||||
call only_act_bitmask
|
||||
N_det = N_det_generators
|
||||
psi_coef = psi_coef_generators
|
||||
psi_det = psi_det_generators
|
||||
touch N_det psi_coef psi_det
|
||||
generators_type = "HF"
|
||||
touch generators_type
|
||||
call run_cisd
|
||||
touch N_det psi_coef psi_det psi_coef_sorted psi_det_sorted psi_det_sorted_order psi_average_norm_contrib_sorted
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine change_orb_cisd(converged,iteration,energy,thr)
|
||||
implicit none
|
||||
double precision, intent(in) :: thr
|
||||
logical, intent(inout) :: converged
|
||||
integer, intent(inout) :: iteration
|
||||
double precision, intent(inout) :: energy
|
||||
double precision :: energy_old
|
||||
energy_old = energy
|
||||
|
||||
energy = eone+etwo+ecore
|
||||
|
||||
call write_time(6)
|
||||
call write_int(6,iteration,'CISD-SCF iteration')
|
||||
call write_double(6,energy,'CISD-SCF energy')
|
||||
call write_double(6,energy_improvement, 'Predicted energy improvement')
|
||||
converged = dabs(energy_improvement) < thr
|
||||
|
||||
mo_coef = NewOrbs
|
||||
call save_mos
|
||||
call map_deinit(mo_integrals_map)
|
||||
FREE mo_integrals_map mo_two_e_integrals_in_map
|
||||
iteration += 1
|
||||
|
||||
end
|
||||
|
||||
subroutine run_cisd
|
||||
implicit none
|
||||
integer :: i
|
||||
|
||||
if(pseudo_sym)then
|
||||
call H_apply_cisd_sym
|
||||
else
|
||||
call H_apply_cisd
|
||||
endif
|
||||
print *, 'N_det = ', N_det
|
||||
print*,'******************************'
|
||||
print *, 'Energies of the states:'
|
||||
do i = 1,N_states
|
||||
print *, i, CI_energy(i)
|
||||
enddo
|
||||
if (N_states > 1) then
|
||||
print*,'******************************'
|
||||
print*,'Excitation energies '
|
||||
do i = 2, N_states
|
||||
print*, i ,CI_energy(i) - CI_energy(1)
|
||||
enddo
|
||||
endif
|
||||
psi_coef = ci_eigenvectors
|
||||
SOFT_TOUCH psi_coef
|
||||
call save_wavefunction
|
||||
|
||||
end
|
||||
|
|
@ -1,47 +0,0 @@
|
|||
subroutine cisdtq_scf_iteration(converged,iteration,energy,thr)
|
||||
implicit none
|
||||
double precision, intent(in) :: thr
|
||||
logical, intent(out) :: converged
|
||||
integer, intent(inout) :: iteration
|
||||
double precision, intent(inout) :: energy
|
||||
converged = .False.
|
||||
call only_act_bitmask
|
||||
generators_type = "HF_SD"
|
||||
threshold_generators = 0.99d0
|
||||
touch threshold_generators
|
||||
touch generators_type
|
||||
selection_factor = 5
|
||||
touch selection_factor
|
||||
call run_stochastic_cipsi
|
||||
call change_orb_cisdtq(converged,iteration,energy,thr)
|
||||
end
|
||||
|
||||
subroutine change_orb_cisdtq(converged,iteration,energy,thr)
|
||||
implicit none
|
||||
double precision, intent(in) :: thr
|
||||
logical, intent(inout) :: converged
|
||||
integer, intent(inout) :: iteration
|
||||
double precision, intent(inout) :: energy
|
||||
double precision :: extrap,extrap_old,pt2_max_begin
|
||||
extrap_old = energy
|
||||
extrap = extrapolated_energy(2,1)
|
||||
energy = extrap
|
||||
|
||||
call write_time(6)
|
||||
call write_int(6,iteration,'CISDTQ-SCF iteration')
|
||||
call write_double(6,energy,'CISDTQ-SCF variational energy')
|
||||
call write_double(6,extrap,'CISDTQ-SCF extrapolated energy')
|
||||
call write_double(6,extrap - extrap_old,'Change in extrapolated energy')
|
||||
|
||||
converged = dabs(extrap - extrap_old) < thr
|
||||
pt2_max = dabs(extrap - extrap_old) * 10.d0
|
||||
pt2_max = max(pt2_max,1.d-10)
|
||||
|
||||
mo_coef = NewOrbs
|
||||
call save_mos
|
||||
call map_deinit(mo_integrals_map)
|
||||
FREE mo_integrals_map mo_two_e_integrals_in_map
|
||||
iteration += 1
|
||||
|
||||
end
|
||||
|
||||
|
|
@ -56,8 +56,8 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
|
|||
uu = list_act(u)
|
||||
do t = 1, n_act_orb
|
||||
tt = list_act(t)
|
||||
! P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
|
||||
P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
|
||||
! P0tuvx(t,u,v,x) = act_two_rdm_spin_trace_mo(t,v,u,x)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -5,10 +5,57 @@ program print_2rdm
|
|||
!
|
||||
! useful to test the active part of the spin trace 2 rdms
|
||||
END_DOC
|
||||
no_vvvv_integrals = .True.
|
||||
!no_vvvv_integrals = .True.
|
||||
read_wf = .True.
|
||||
touch read_wf no_vvvv_integrals
|
||||
call routine
|
||||
!touch read_wf no_vvvv_integrals
|
||||
!call routine
|
||||
!call routine_bis
|
||||
call print_grad
|
||||
end
|
||||
|
||||
subroutine print_grad
|
||||
implicit none
|
||||
integer :: i
|
||||
do i = 1, nMonoEx
|
||||
if(dabs(gradvec2(i)).gt.1.d-5)then
|
||||
print*,''
|
||||
print*,i,gradvec2(i),excit(:,i)
|
||||
endif
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine routine_bis
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: accu_d,accu_od
|
||||
!accu_d = 0.d0
|
||||
!accu_od = 0.d0
|
||||
!print*,''
|
||||
!print*,''
|
||||
!print*,''
|
||||
!do i = 1, mo_num
|
||||
! write(*,'(100(F8.5,X))')super_ci_dm(i,:)
|
||||
! accu_d += super_ci_dm(i,i)
|
||||
! do j = i+1, mo_num
|
||||
! accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i))
|
||||
! enddo
|
||||
!enddo
|
||||
!print*,''
|
||||
!print*,''
|
||||
!print*,'accu_d = ',accu_d
|
||||
!print*,'n_elec = ',elec_num
|
||||
!print*,'accu_od= ',accu_od
|
||||
!print*,''
|
||||
!accu_d = 0.d0
|
||||
!do i = 1, N_det
|
||||
! accu_d += psi_coef(i,1)**2
|
||||
!enddo
|
||||
!print*,'accu_d = ',accu_d
|
||||
!provide superci_natorb
|
||||
|
||||
provide switch_mo_coef
|
||||
mo_coef = switch_mo_coef
|
||||
call save_mos
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
|
|
|
|||
74
src/casscf/grad_old.irp.f
Normal file
74
src/casscf/grad_old.irp.f
Normal file
|
|
@ -0,0 +1,74 @@
|
|||
|
||||
BEGIN_PROVIDER [real*8, gradvec_old, (nMonoEx)]
|
||||
BEGIN_DOC
|
||||
! calculate the orbital gradient <Psi| H E_pq |Psi> by hand, i.e. for
|
||||
! each determinant I we determine the string E_pq |I> (alpha and beta
|
||||
! separately) and generate <Psi|H E_pq |I>
|
||||
! sum_I c_I <Psi|H E_pq |I> is then the pq component of the orbital
|
||||
! gradient
|
||||
! E_pq = a^+_pa_q + a^+_Pa_Q
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: ii,tt,aa,indx,ihole,ipart,istate
|
||||
real*8 :: res
|
||||
|
||||
do indx=1,nMonoEx
|
||||
ihole=excit(1,indx)
|
||||
ipart=excit(2,indx)
|
||||
call calc_grad_elem(ihole,ipart,res)
|
||||
gradvec_old(indx)=res
|
||||
end do
|
||||
|
||||
real*8 :: norm_grad
|
||||
norm_grad=0.d0
|
||||
do indx=1,nMonoEx
|
||||
norm_grad+=gradvec_old(indx)*gradvec_old(indx)
|
||||
end do
|
||||
norm_grad=sqrt(norm_grad)
|
||||
if (bavard) then
|
||||
write(6,*)
|
||||
write(6,*) ' Norm of the orbital gradient (via <0|EH|0>) : ', norm_grad
|
||||
write(6,*)
|
||||
endif
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine calc_grad_elem(ihole,ipart,res)
|
||||
BEGIN_DOC
|
||||
! eq 18 of Siegbahn et al, Physica Scripta 1980
|
||||
! we calculate 2 <Psi| H E_pq | Psi>, q=hole, p=particle
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: ihole,ipart,mu,iii,ispin,ierr,nu,istate
|
||||
real*8 :: res
|
||||
integer(bit_kind), allocatable :: det_mu(:,:),det_mu_ex(:,:)
|
||||
real*8 :: i_H_psi_array(N_states),phase
|
||||
allocate(det_mu(N_int,2))
|
||||
allocate(det_mu_ex(N_int,2))
|
||||
|
||||
res=0.D0
|
||||
|
||||
do mu=1,n_det
|
||||
! get the string of the determinant
|
||||
call det_extract(det_mu,mu,N_int)
|
||||
do ispin=1,2
|
||||
! do the monoexcitation on it
|
||||
call det_copy(det_mu,det_mu_ex,N_int)
|
||||
call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
|
||||
,ihole,ipart,ispin,phase,ierr)
|
||||
if (ierr.eq.1) then
|
||||
call i_H_psi(det_mu_ex,psi_det,psi_coef,N_int &
|
||||
,N_det,N_det,N_states,i_H_psi_array)
|
||||
do istate=1,N_states
|
||||
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
|
||||
! state-averaged gradient
|
||||
res*=2.D0/dble(N_states)
|
||||
|
||||
end subroutine calc_grad_elem
|
||||
|
||||
|
|
@ -60,79 +60,6 @@ END_PROVIDER
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [real*8, gradvec, (nMonoEx)]
|
||||
BEGIN_DOC
|
||||
! calculate the orbital gradient <Psi| H E_pq |Psi> by hand, i.e. for
|
||||
! each determinant I we determine the string E_pq |I> (alpha and beta
|
||||
! separately) and generate <Psi|H E_pq |I>
|
||||
! sum_I c_I <Psi|H E_pq |I> is then the pq component of the orbital
|
||||
! gradient
|
||||
! E_pq = a^+_pa_q + a^+_Pa_Q
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: ii,tt,aa,indx,ihole,ipart,istate
|
||||
real*8 :: res
|
||||
|
||||
do indx=1,nMonoEx
|
||||
ihole=excit(1,indx)
|
||||
ipart=excit(2,indx)
|
||||
call calc_grad_elem(ihole,ipart,res)
|
||||
gradvec(indx)=res
|
||||
end do
|
||||
|
||||
real*8 :: norm_grad
|
||||
norm_grad=0.d0
|
||||
do indx=1,nMonoEx
|
||||
norm_grad+=gradvec(indx)*gradvec(indx)
|
||||
end do
|
||||
norm_grad=sqrt(norm_grad)
|
||||
if (bavard) then
|
||||
write(6,*)
|
||||
write(6,*) ' Norm of the orbital gradient (via <0|EH|0>) : ', norm_grad
|
||||
write(6,*)
|
||||
endif
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine calc_grad_elem(ihole,ipart,res)
|
||||
BEGIN_DOC
|
||||
! eq 18 of Siegbahn et al, Physica Scripta 1980
|
||||
! we calculate 2 <Psi| H E_pq | Psi>, q=hole, p=particle
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: ihole,ipart,mu,iii,ispin,ierr,nu,istate
|
||||
real*8 :: res
|
||||
integer(bit_kind), allocatable :: det_mu(:,:),det_mu_ex(:,:)
|
||||
real*8 :: i_H_psi_array(N_states),phase
|
||||
allocate(det_mu(N_int,2))
|
||||
allocate(det_mu_ex(N_int,2))
|
||||
|
||||
res=0.D0
|
||||
|
||||
do mu=1,n_det
|
||||
! get the string of the determinant
|
||||
call det_extract(det_mu,mu,N_int)
|
||||
do ispin=1,2
|
||||
! do the monoexcitation on it
|
||||
call det_copy(det_mu,det_mu_ex,N_int)
|
||||
call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
|
||||
,ihole,ipart,ispin,phase,ierr)
|
||||
if (ierr.eq.1) then
|
||||
call i_H_psi(det_mu_ex,psi_det,psi_coef,N_int &
|
||||
,N_det,N_det,N_states,i_H_psi_array)
|
||||
do istate=1,N_states
|
||||
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
|
||||
! state-averaged gradient
|
||||
res*=2.D0/dble(N_states)
|
||||
|
||||
end subroutine calc_grad_elem
|
||||
|
||||
BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
|
||||
BEGIN_DOC
|
||||
! calculate the orbital gradient <Psi| H E_pq |Psi> from density
|
||||
|
|
@ -171,11 +98,9 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
|
|||
norm_grad+=gradvec2(indx)*gradvec2(indx)
|
||||
end do
|
||||
norm_grad=sqrt(norm_grad)
|
||||
! if (bavard) then
|
||||
write(6,*)
|
||||
write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
|
||||
write(6,*)
|
||||
! endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -1,18 +0,0 @@
|
|||
! Generates subroutine H_apply_cisd
|
||||
! ----------------------------------
|
||||
|
||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
||||
from generate_h_apply import H_apply
|
||||
H = H_apply("cisd",do_double_exc=True)
|
||||
print H
|
||||
|
||||
from generate_h_apply import H_apply
|
||||
H = H_apply("cisdtq",do_double_exc=True)
|
||||
H.set_selection_pt2("epstein_nesbet_2x2")
|
||||
print H
|
||||
|
||||
H = H_apply("cisd_sym",do_double_exc=True)
|
||||
H.filter_only_connected_to_hf()
|
||||
print H
|
||||
END_SHELL
|
||||
|
||||
|
|
@ -536,9 +536,6 @@ real*8 function hessmat_taub(t,a,u,b)
|
|||
integer :: v3,x3
|
||||
real*8 :: term,t1,t2,t3
|
||||
|
||||
double precision,allocatable :: P0tuvx_no_t(:,:,:)
|
||||
double precision :: bielec_pqxx_no_2(n_act_orb,n_act_orb)
|
||||
double precision :: bielec_pxxq_no_2(n_act_orb,n_act_orb)
|
||||
tt=list_act(t)
|
||||
aa=list_virt(a)
|
||||
if (t == u) then
|
||||
|
|
@ -548,87 +545,59 @@ real*8 function hessmat_taub(t,a,u,b)
|
|||
t2=0.D0
|
||||
t3=0.D0
|
||||
t1-=occnum(tt)*Fipq(tt,tt)
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_inact_orb
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_inact_orb
|
||||
t2+=P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3)
|
||||
end do
|
||||
end do
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_inact_orb
|
||||
t2+=(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
|
||||
bielec_pxxq_no(aa,x3,v3,aa)
|
||||
end do
|
||||
end do
|
||||
do y=1,n_act_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
do v=1,n_act_orb
|
||||
t3-=P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
|
||||
t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
|
||||
bielec_pxxq_no(aa,x3,v3,aa))
|
||||
do y=1,n_act_orb
|
||||
t3-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
term=t1+2.d0*(t2+t3)
|
||||
term=t1+t2+t3
|
||||
else
|
||||
bb=list_virt(b)
|
||||
! ta/tb b/=a
|
||||
term=0.5d0*occnum(tt)*Fipq(aa,bb)
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_inact_orb
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_inact_orb
|
||||
term = term + P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3)
|
||||
end do
|
||||
end do
|
||||
term=occnum(tt)*Fipq(aa,bb)
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_inact_orb
|
||||
term= term + (P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
|
||||
*bielec_pxxq_no(aa,x3,v3,bb)
|
||||
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
|
||||
*bielec_pxxq_no(aa,x3,v3,bb))
|
||||
end do
|
||||
end do
|
||||
term += term
|
||||
end if
|
||||
else
|
||||
! ta/ub t/=u
|
||||
uu=list_act(u)
|
||||
bb=list_virt(b)
|
||||
allocate(P0tuvx_no_t(n_act_orb,n_act_orb,n_act_orb))
|
||||
P0tuvx_no_t(:,:,:) = P0tuvx_no(t,:,:,:)
|
||||
do x=1,n_act_orb
|
||||
x3=x+n_core_inact_orb
|
||||
do v=1,n_act_orb
|
||||
v3=v+n_core_inact_orb
|
||||
bielec_pqxx_no_2(v,x) = bielec_pqxx_no(aa,bb,v3,x3)
|
||||
bielec_pxxq_no_2(v,x) = bielec_pxxq_no(aa,v3,x3,bb)
|
||||
end do
|
||||
end do
|
||||
term=0.D0
|
||||
do x=1,n_act_orb
|
||||
do v=1,n_act_orb
|
||||
term += P0tuvx_no_t(u,v,x)*bielec_pqxx_no_2(v,x)
|
||||
term += bielec_pxxq_no_2(x,v) * (P0tuvx_no_t(x,v,u)+P0tuvx_no_t(x,u,v))
|
||||
do v=1,n_act_orb
|
||||
vv=list_act(v)
|
||||
v3=v+n_core_inact_orb
|
||||
do x=1,n_act_orb
|
||||
xx=list_act(x)
|
||||
x3=x+n_core_inact_orb
|
||||
term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
|
||||
+(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v)) &
|
||||
*bielec_pxxq_no(aa,x3,v3,bb))
|
||||
end do
|
||||
end do
|
||||
term = 6.d0*term
|
||||
if (a.eq.b) then
|
||||
term-=0.5D0*(occnum(tt)*Fipq(uu,tt)+occnum(uu)*Fipq(tt,uu))
|
||||
do v=1,n_act_orb
|
||||
do y=1,n_act_orb
|
||||
do x=1,n_act_orb
|
||||
term-=P0tuvx_no_t(v,x,y)*bielecCI_no(x,y,v,uu)
|
||||
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,uu)
|
||||
term-=P0tuvx_no(u,v,x,y)*bielecCI_no(x,y,v,tt)
|
||||
end do
|
||||
end do
|
||||
|
|
|
|||
|
|
@ -24,6 +24,9 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
|
|||
end do
|
||||
end do
|
||||
|
||||
do i = 1, nMonoEx
|
||||
SXmatrix(i+1,i+1) += level_shift_casscf
|
||||
enddo
|
||||
if (bavard) then
|
||||
do i=2,nMonoEx
|
||||
write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
|
||||
|
|
@ -40,73 +43,110 @@ END_PROVIDER
|
|||
! Eigenvectors/eigenvalues of the single-excitation matrix
|
||||
END_DOC
|
||||
call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
|
||||
if (bavard) then
|
||||
write(6,*) ' SXdiag : lowest 5 eigenvalues '
|
||||
write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
|
||||
if(nmonoex.gt.0)then
|
||||
write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
|
||||
write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
|
||||
write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
|
||||
write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
|
||||
endif
|
||||
write(6,*)
|
||||
write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [real*8, SXvector, (nMonoEx+1)]
|
||||
&BEGIN_PROVIDER [real*8, energy_improvement]
|
||||
BEGIN_PROVIDER [real*8, energy_improvement]
|
||||
implicit none
|
||||
if(state_following_casscf)then
|
||||
energy_improvement = SXeigenval(best_vector_ovrlp_casscf)
|
||||
else
|
||||
energy_improvement = SXeigenval(1)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, best_vector_ovrlp_casscf ]
|
||||
&BEGIN_PROVIDER [ double precision, best_overlap_casscf ]
|
||||
implicit none
|
||||
integer :: i
|
||||
double precision :: c0
|
||||
best_overlap_casscf = 0.D0
|
||||
best_vector_ovrlp_casscf = -1000
|
||||
do i=1,nMonoEx+1
|
||||
if (SXeigenval(i).lt.0.D0) then
|
||||
if (abs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
|
||||
best_overlap_casscf=abs(SXeigenvec(1,i))
|
||||
best_vector_ovrlp_casscf = i
|
||||
end if
|
||||
end if
|
||||
end do
|
||||
if(best_vector_ovrlp_casscf.lt.0)then
|
||||
best_vector_ovrlp_casscf = minloc(SXeigenval,nMonoEx+1)
|
||||
endif
|
||||
c0=SXeigenvec(1,best_vector_ovrlp_casscf)
|
||||
if (bavard) then
|
||||
write(6,*) ' SXdiag : eigenvalue for best overlap with '
|
||||
write(6,*) ' previous orbitals = ',SXeigenval(best_vector_ovrlp_casscf)
|
||||
write(6,*) ' weight of the 1st element ',c0
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, SXvector, (nMonoEx+1)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Best eigenvector of the single-excitation matrix
|
||||
END_DOC
|
||||
integer :: ierr,matz,i
|
||||
real*8 :: c0
|
||||
|
||||
if (bavard) then
|
||||
write(6,*) ' SXdiag : lowest 5 eigenvalues '
|
||||
write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
|
||||
write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
|
||||
write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
|
||||
write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
|
||||
write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
|
||||
write(6,*)
|
||||
write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
|
||||
endif
|
||||
energy_improvement = SXeigenval(1)
|
||||
|
||||
integer :: best_vector
|
||||
real*8 :: best_overlap
|
||||
best_overlap=0.D0
|
||||
best_vector = -1000
|
||||
integer :: i
|
||||
double precision :: c0
|
||||
c0=SXeigenvec(1,best_vector_ovrlp_casscf)
|
||||
do i=1,nMonoEx+1
|
||||
if (SXeigenval(i).lt.0.D0) then
|
||||
if (abs(SXeigenvec(1,i)).gt.best_overlap) then
|
||||
best_overlap=abs(SXeigenvec(1,i))
|
||||
best_vector=i
|
||||
end if
|
||||
end if
|
||||
SXvector(i)=SXeigenvec(i,best_vector_ovrlp_casscf)/c0
|
||||
end do
|
||||
if(best_vector.lt.0)then
|
||||
best_vector = minloc(SXeigenval,nMonoEx+1)
|
||||
endif
|
||||
energy_improvement = SXeigenval(best_vector)
|
||||
|
||||
c0=SXeigenvec(1,best_vector)
|
||||
|
||||
if (bavard) then
|
||||
write(6,*) ' SXdiag : eigenvalue for best overlap with '
|
||||
write(6,*) ' previous orbitals = ',SXeigenval(best_vector)
|
||||
write(6,*) ' weight of the 1st element ',c0
|
||||
endif
|
||||
|
||||
do i=1,nMonoEx+1
|
||||
SXvector(i)=SXeigenvec(i,best_vector)/c0
|
||||
end do
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [real*8, NewOrbs, (ao_num,mo_num) ]
|
||||
BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Updated orbitals
|
||||
END_DOC
|
||||
integer :: i,j,ialph
|
||||
|
||||
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
|
||||
NatOrbsFCI, size(NatOrbsFCI,1), &
|
||||
Umat, size(Umat,1), 0.d0, &
|
||||
NewOrbs, size(NewOrbs,1))
|
||||
if(state_following_casscf)then
|
||||
print*,'Using the state following casscf '
|
||||
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
|
||||
NatOrbsFCI, size(NatOrbsFCI,1), &
|
||||
Umat, size(Umat,1), 0.d0, &
|
||||
NewOrbs, size(NewOrbs,1))
|
||||
|
||||
level_shift_casscf *= 0.5D0
|
||||
level_shift_casscf = max(level_shift_casscf,0.002d0)
|
||||
!touch level_shift_casscf
|
||||
else
|
||||
if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then
|
||||
print*,'Taking the lowest root for the CASSCF'
|
||||
print*,'!!! SWAPPING MOS !!!!!!'
|
||||
level_shift_casscf *= 2.D0
|
||||
level_shift_casscf = min(level_shift_casscf,0.5d0)
|
||||
print*,'level_shift_casscf = ',level_shift_casscf
|
||||
NewOrbs = switch_mo_coef
|
||||
!mo_coef = switch_mo_coef
|
||||
!soft_touch mo_coef
|
||||
!call save_mos_no_occ
|
||||
!stop
|
||||
else
|
||||
level_shift_casscf *= 0.5D0
|
||||
level_shift_casscf = max(level_shift_casscf,0.002d0)
|
||||
!touch level_shift_casscf
|
||||
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
|
||||
NatOrbsFCI, size(NatOrbsFCI,1), &
|
||||
Umat, size(Umat,1), 0.d0, &
|
||||
NewOrbs, size(NewOrbs,1))
|
||||
endif
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
70
src/casscf/reorder_orb.irp.f
Normal file
70
src/casscf/reorder_orb.irp.f
Normal file
|
|
@ -0,0 +1,70 @@
|
|||
subroutine reorder_orbitals_for_casscf
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! routine that reorders the orbitals of the CASSCF in terms block of core, active and virtual
|
||||
END_DOC
|
||||
integer :: i,j,iorb
|
||||
integer, allocatable :: iorder(:),array(:)
|
||||
allocate(iorder(mo_num),array(mo_num))
|
||||
do i = 1, n_core_orb
|
||||
iorb = list_core(i)
|
||||
array(iorb) = i
|
||||
enddo
|
||||
|
||||
do i = 1, n_inact_orb
|
||||
iorb = list_inact(i)
|
||||
array(iorb) = mo_num + i
|
||||
enddo
|
||||
|
||||
do i = 1, n_act_orb
|
||||
iorb = list_act(i)
|
||||
array(iorb) = 2 * mo_num + i
|
||||
enddo
|
||||
|
||||
do i = 1, n_virt_orb
|
||||
iorb = list_virt(i)
|
||||
array(iorb) = 3 * mo_num + i
|
||||
enddo
|
||||
|
||||
do i = 1, mo_num
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call isort(array,iorder,mo_num)
|
||||
double precision, allocatable :: mo_coef_new(:,:)
|
||||
allocate(mo_coef_new(ao_num,mo_num))
|
||||
do i = 1, mo_num
|
||||
mo_coef_new(:,i) = mo_coef(:,iorder(i))
|
||||
enddo
|
||||
mo_coef = mo_coef_new
|
||||
touch mo_coef
|
||||
|
||||
list_core_reverse = 0
|
||||
do i = 1, n_core_orb
|
||||
list_core(i) = i
|
||||
list_core_reverse(i) = i
|
||||
mo_class(i) = "Core"
|
||||
enddo
|
||||
|
||||
list_inact_reverse = 0
|
||||
do i = 1, n_inact_orb
|
||||
list_inact(i) = i + n_core_orb
|
||||
list_inact_reverse(i+n_core_orb) = i
|
||||
mo_class(i+n_core_orb) = "Inactive"
|
||||
enddo
|
||||
|
||||
list_act_reverse = 0
|
||||
do i = 1, n_act_orb
|
||||
list_act(i) = n_core_inact_orb + i
|
||||
list_act_reverse(n_core_inact_orb + i) = i
|
||||
mo_class(n_core_inact_orb + i) = "Active"
|
||||
enddo
|
||||
|
||||
list_virt_reverse = 0
|
||||
do i = 1, n_virt_orb
|
||||
list_virt(i) = n_core_inact_orb + n_act_orb + i
|
||||
list_virt_reverse(n_core_inact_orb + n_act_orb + i) = i
|
||||
mo_class(n_core_inact_orb + n_act_orb + i) = "Virtual"
|
||||
enddo
|
||||
touch list_core_reverse list_core list_inact list_inact_reverse list_act list_act_reverse list_virt list_virt_reverse
|
||||
|
||||
end
|
||||
207
src/casscf/superci_dm.irp.f
Normal file
207
src/casscf/superci_dm.irp.f
Normal file
|
|
@ -0,0 +1,207 @@
|
|||
BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! density matrix of the super CI matrix, in the basis of NATURAL ORBITALS OF THE CASCI WF
|
||||
!
|
||||
! This is obtained from annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
!
|
||||
! WARNING ::: in the equation B3.d there is a TYPO with a forgotten MINUS SIGN (see variable mat_tmp_dm_super_ci )
|
||||
END_DOC
|
||||
super_ci_dm = 0.d0
|
||||
integer :: i,j,iorb,jorb
|
||||
integer :: a,aorb,b,borb
|
||||
integer :: t,torb,v,vorb,u,uorb,x,xorb
|
||||
double precision :: c0,ci
|
||||
c0 = SXeigenvec(1,1)
|
||||
! equation B3.a of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
! loop over the core/inact
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
super_ci_dm(iorb,iorb) = 2.d0 ! first term of B3.a
|
||||
! loop over the core/inact
|
||||
do j = 1, n_core_inact_orb
|
||||
jorb = list_core_inact(j)
|
||||
! loop over the virtual
|
||||
do a = 1, n_virt_orb
|
||||
aorb = list_virt(a)
|
||||
super_ci_dm(jorb,iorb) += -2.d0 * lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb) ! second term in B3.a
|
||||
enddo
|
||||
do t = 1, n_act_orb
|
||||
torb = list_act(t)
|
||||
! thrid term of the B3.a
|
||||
super_ci_dm(jorb,iorb) += - lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(jorb,torb) * (2.d0 - occ_act(t))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! equation B3.b of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
do t = 1, n_act_orb
|
||||
torb = list_act(t)
|
||||
super_ci_dm(iorb,torb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
|
||||
super_ci_dm(torb,iorb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
|
||||
do a = 1, n_virt_orb
|
||||
aorb = list_virt(a)
|
||||
super_ci_dm(iorb,torb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
|
||||
super_ci_dm(torb,iorb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! equation B3.c of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
do a = 1, n_virt_orb
|
||||
aorb = list_virt(a)
|
||||
super_ci_dm(aorb,iorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
|
||||
super_ci_dm(iorb,aorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! equation B3.d of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
do t = 1, n_act_orb
|
||||
torb = list_act(t)
|
||||
super_ci_dm(torb,torb) = occ_act(t) ! first term of equation B3.d
|
||||
do x = 1, n_act_orb
|
||||
xorb = list_act(x)
|
||||
super_ci_dm(torb,torb) += - occ_act(x) * occ_act(t)* mat_tmp_dm_super_ci(x,x) ! second term involving the ONE-rdm
|
||||
enddo
|
||||
do u = 1, n_act_orb
|
||||
uorb = list_act(u)
|
||||
|
||||
! second term of equation B3.d
|
||||
do x = 1, n_act_orb
|
||||
xorb = list_act(x)
|
||||
do v = 1, n_act_orb
|
||||
vorb = list_act(v)
|
||||
super_ci_dm(torb,uorb) += 2.d0 * P0tuvx_no(v,x,t,u) * mat_tmp_dm_super_ci(v,x) ! second term involving the TWO-rdm
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! third term of equation B3.d
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
super_ci_dm(torb,uorb) += lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(iorb,uorb) * (2.d0 - occ_act(t) - occ_act(u))
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! equation B3.e of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
do t = 1, n_act_orb
|
||||
torb = list_act(t)
|
||||
do a = 1, n_virt_orb
|
||||
aorb = list_virt(a)
|
||||
super_ci_dm(aorb,torb) += c0 * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
|
||||
super_ci_dm(torb,aorb) += c0 * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
super_ci_dm(aorb,torb) += lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,torb) * (2.d0 - occ_act(t))
|
||||
super_ci_dm(torb,aorb) += lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,torb) * (2.d0 - occ_act(t))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! equation B3.f of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
do a = 1, n_virt_orb
|
||||
aorb = list_virt(a)
|
||||
do b = 1, n_virt_orb
|
||||
borb= list_virt(b)
|
||||
|
||||
! First term of equation B3.f
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
super_ci_dm(borb,aorb) += 2.d0 * lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,borb)
|
||||
enddo
|
||||
|
||||
! Second term of equation B3.f
|
||||
do t = 1, n_act_orb
|
||||
torb = list_act(t)
|
||||
super_ci_dm(borb,aorb) += lowest_super_ci_coef_mo(torb,aorb) * lowest_super_ci_coef_mo(torb,borb) * occ_act(t)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, superci_natorb, (ao_num,mo_num)
|
||||
&BEGIN_PROVIDER [double precision, superci_nat_occ, (mo_num)
|
||||
implicit none
|
||||
call general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(super_ci_dm,mo_num,mo_num,mo_num,NatOrbsFCI,superci_nat_occ,superci_natorb)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, mat_tmp_dm_super_ci, (n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
!
|
||||
! !!!!! WARNING !!!!!! there is a TYPO: a MINUS SIGN SHOULD APPEAR in that term
|
||||
END_DOC
|
||||
integer :: a,aorb,i,iorb
|
||||
integer :: x,xorb,v,vorb
|
||||
mat_tmp_dm_super_ci = 0.d0
|
||||
do v = 1, n_act_orb
|
||||
vorb = list_act(v)
|
||||
do x = 1, n_act_orb
|
||||
xorb = list_act(x)
|
||||
do a = 1, n_virt_orb
|
||||
aorb = list_virt(a)
|
||||
mat_tmp_dm_super_ci(x,v) += lowest_super_ci_coef_mo(aorb,vorb) * lowest_super_ci_coef_mo(aorb,xorb)
|
||||
enddo
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
! MARK THE MINUS SIGN HERE !!!!!!!!!!! BECAUSE OF TYPO IN THE ORIGINAL PAPER
|
||||
mat_tmp_dm_super_ci(x,v) -= lowest_super_ci_coef_mo(iorb,vorb) * lowest_super_ci_coef_mo(iorb,xorb)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, lowest_super_ci_coef_mo, (mo_num,mo_num)]
|
||||
implicit none
|
||||
integer :: i,j,iorb,jorb
|
||||
integer :: a, aorb,t, torb
|
||||
double precision :: sqrt2
|
||||
|
||||
sqrt2 = 1.d0/dsqrt(2.d0)
|
||||
do i = 1, nMonoEx
|
||||
iorb = excit(1,i)
|
||||
jorb = excit(2,i)
|
||||
lowest_super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1)
|
||||
lowest_super_ci_coef_mo(jorb,iorb) = SXeigenvec(i+1,1)
|
||||
enddo
|
||||
|
||||
! a_{it} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
do t = 1, n_act_orb
|
||||
torb = list_act(t)
|
||||
lowest_super_ci_coef_mo(torb,iorb) *= (2.d0 - occ_act(t))**(-0.5d0)
|
||||
lowest_super_ci_coef_mo(iorb,torb) *= (2.d0 - occ_act(t))**(-0.5d0)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! a_{ia} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
do i = 1, n_core_inact_orb
|
||||
iorb = list_core_inact(i)
|
||||
do a = 1, n_virt_orb
|
||||
aorb = list_virt(a)
|
||||
lowest_super_ci_coef_mo(aorb,iorb) *= sqrt2
|
||||
lowest_super_ci_coef_mo(iorb,aorb) *= sqrt2
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! a_{ta} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
|
||||
do a = 1, n_virt_orb
|
||||
aorb = list_virt(a)
|
||||
do t = 1, n_act_orb
|
||||
torb = list_act(t)
|
||||
lowest_super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0)
|
||||
lowest_super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
132
src/casscf/swap_orb.irp.f
Normal file
132
src/casscf/swap_orb.irp.f
Normal file
|
|
@ -0,0 +1,132 @@
|
|||
BEGIN_PROVIDER [double precision, SXvector_lowest, (nMonoEx)]
|
||||
implicit none
|
||||
integer :: i
|
||||
do i=2,nMonoEx+1
|
||||
SXvector_lowest(i-1)=SXeigenvec(i,1)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, thresh_overlap_switch]
|
||||
implicit none
|
||||
thresh_overlap_switch = 0.5d0
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, max_overlap, (nMonoEx)]
|
||||
&BEGIN_PROVIDER [integer, n_max_overlap]
|
||||
&BEGIN_PROVIDER [integer, dim_n_max_overlap]
|
||||
implicit none
|
||||
double precision, allocatable :: vec_tmp(:)
|
||||
integer, allocatable :: iorder(:)
|
||||
allocate(vec_tmp(nMonoEx),iorder(nMonoEx))
|
||||
integer :: i
|
||||
do i = 1, nMonoEx
|
||||
iorder(i) = i
|
||||
vec_tmp(i) = -dabs(SXvector_lowest(i))
|
||||
enddo
|
||||
call dsort(vec_tmp,iorder,nMonoEx)
|
||||
n_max_overlap = 0
|
||||
do i = 1, nMonoEx
|
||||
if(dabs(vec_tmp(i)).gt.thresh_overlap_switch)then
|
||||
n_max_overlap += 1
|
||||
max_overlap(n_max_overlap) = iorder(i)
|
||||
endif
|
||||
enddo
|
||||
dim_n_max_overlap = max(1,n_max_overlap)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, orb_swap, (2,dim_n_max_overlap)]
|
||||
&BEGIN_PROVIDER [integer, index_orb_swap, (dim_n_max_overlap)]
|
||||
&BEGIN_PROVIDER [integer, n_orb_swap ]
|
||||
implicit none
|
||||
use bitmasks ! you need to include the bitmasks_module.f90 features
|
||||
integer :: i,imono,iorb,jorb,j
|
||||
n_orb_swap = 0
|
||||
do i = 1, n_max_overlap
|
||||
imono = max_overlap(i)
|
||||
iorb = excit(1,imono)
|
||||
jorb = excit(2,imono)
|
||||
if (excit_class(imono) == "c-a" .and.hessmat2(imono,imono).gt.0.d0)then ! core --> active rotation
|
||||
n_orb_swap += 1
|
||||
orb_swap(1,n_orb_swap) = iorb ! core
|
||||
orb_swap(2,n_orb_swap) = jorb ! active
|
||||
index_orb_swap(n_orb_swap) = imono
|
||||
else if (excit_class(imono) == "a-v" .and.hessmat2(imono,imono).gt.0.d0)then ! active --> virtual rotation
|
||||
n_orb_swap += 1
|
||||
orb_swap(1,n_orb_swap) = jorb ! virtual
|
||||
orb_swap(2,n_orb_swap) = iorb ! active
|
||||
index_orb_swap(n_orb_swap) = imono
|
||||
endif
|
||||
enddo
|
||||
|
||||
integer,allocatable :: orb_swap_tmp(:,:)
|
||||
allocate(orb_swap_tmp(2,dim_n_max_overlap))
|
||||
do i = 1, n_orb_swap
|
||||
orb_swap_tmp(1,i) = orb_swap(1,i)
|
||||
orb_swap_tmp(2,i) = orb_swap(2,i)
|
||||
enddo
|
||||
|
||||
integer(bit_kind), allocatable :: det_i(:),det_j(:)
|
||||
allocate(det_i(N_int),det_j(N_int))
|
||||
logical, allocatable :: good_orb_rot(:)
|
||||
allocate(good_orb_rot(n_orb_swap))
|
||||
integer, allocatable :: index_orb_swap_tmp(:)
|
||||
allocate(index_orb_swap_tmp(dim_n_max_overlap))
|
||||
index_orb_swap_tmp = index_orb_swap
|
||||
good_orb_rot = .True.
|
||||
integer :: icount,k
|
||||
do i = 1, n_orb_swap
|
||||
if(.not.good_orb_rot(i))cycle
|
||||
det_i = 0_bit_kind
|
||||
call set_bit_to_integer(orb_swap(1,i),det_i,N_int)
|
||||
call set_bit_to_integer(orb_swap(2,i),det_i,N_int)
|
||||
do j = i+1, n_orb_swap
|
||||
det_j = 0_bit_kind
|
||||
call set_bit_to_integer(orb_swap(1,j),det_j,N_int)
|
||||
call set_bit_to_integer(orb_swap(2,j),det_j,N_int)
|
||||
icount = 0
|
||||
do k = 1, N_int
|
||||
icount += popcnt(ior(det_i(k),det_j(k)))
|
||||
enddo
|
||||
if (icount.ne.4)then
|
||||
good_orb_rot(i) = .False.
|
||||
good_orb_rot(j) = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
icount = n_orb_swap
|
||||
n_orb_swap = 0
|
||||
do i = 1, icount
|
||||
if(good_orb_rot(i))then
|
||||
n_orb_swap += 1
|
||||
index_orb_swap(n_orb_swap) = index_orb_swap_tmp(i)
|
||||
orb_swap(1,n_orb_swap) = orb_swap_tmp(1,i)
|
||||
orb_swap(2,n_orb_swap) = orb_swap_tmp(2,i)
|
||||
endif
|
||||
enddo
|
||||
|
||||
if(n_orb_swap.gt.0)then
|
||||
print*,'n_orb_swap = ',n_orb_swap
|
||||
endif
|
||||
do i = 1, n_orb_swap
|
||||
print*,'imono = ',index_orb_swap(i)
|
||||
print*,orb_swap(1,i),'-->',orb_swap(2,i)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, switch_mo_coef, (ao_num,mo_num)]
|
||||
implicit none
|
||||
integer :: i,j,iorb,jorb
|
||||
switch_mo_coef = NatOrbsFCI
|
||||
do i = 1, n_orb_swap
|
||||
iorb = orb_swap(1,i)
|
||||
jorb = orb_swap(2,i)
|
||||
do j = 1, ao_num
|
||||
switch_mo_coef(j,jorb) = NatOrbsFCI(j,iorb)
|
||||
enddo
|
||||
do j = 1, ao_num
|
||||
switch_mo_coef(j,iorb) = NatOrbsFCI(j,jorb)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
5
src/cipsi/EZFIO.cfg
Normal file
5
src/cipsi/EZFIO.cfg
Normal file
|
|
@ -0,0 +1,5 @@
|
|||
[pert_2rdm]
|
||||
type: logical
|
||||
doc: If true, computes the one- and two-body rdms with perturbation theory
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
|
@ -8,11 +8,6 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), pert_2rdm_lock]
|
|||
call omp_init_lock(pert_2rdm_lock)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [logical , pert_2rdm ]
|
||||
implicit none
|
||||
pert_2rdm = .False.
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, n_orb_pert_rdm]
|
||||
implicit none
|
||||
n_orb_pert_rdm = n_act_orb
|
||||
|
|
|
|||
|
|
@ -129,7 +129,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
|||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
|
||||
PROVIDE psi_det_hii N_generators_bitmask selection_weight pseudo_sym
|
||||
PROVIDE psi_det_hii selection_weight pseudo_sym
|
||||
|
||||
if (h0_type == 'SOP') then
|
||||
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
|
||||
|
|
@ -156,7 +156,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
|
|||
do pt2_stoch_istate=1,N_states
|
||||
state_average_weight(:) = 0.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 psi_selectors pt2_u pt2_J pt2_R
|
||||
|
|
@ -523,10 +523,24 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
|
|||
exit
|
||||
else
|
||||
call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2)
|
||||
if(n_tasks > pt2_n_tasks_max)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send an email to Anthony scemama with the following content'
|
||||
print*,irp_here
|
||||
print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max
|
||||
stop -1
|
||||
endif
|
||||
if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
|
||||
stop 'PT2: Unable to delete tasks (send)'
|
||||
endif
|
||||
do i=1,n_tasks
|
||||
if(index(i).gt.size(eI,2).or.index(i).lt.1)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send an email to Anthony scemama with the following content'
|
||||
print*,irp_here
|
||||
print*,'i,index(i),size(ei,2) = ',i,index(i),size(ei,2)
|
||||
stop -1
|
||||
endif
|
||||
eI(1:N_states, index(i)) += eI_task(1:N_states,i)
|
||||
vI(1:N_states, index(i)) += vI_task(1:N_states,i)
|
||||
nI(1:N_states, index(i)) += nI_task(1:N_states,i)
|
||||
|
|
@ -706,92 +720,95 @@ END_PROVIDER
|
|||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_w, (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_u_0 ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
||||
implicit none
|
||||
integer :: i, t
|
||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||
double precision :: r, tooth_width
|
||||
integer, external :: pt2_find_sample
|
||||
BEGIN_PROVIDER [ double precision, pt2_w, (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_u_0 ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
||||
implicit none
|
||||
integer :: i, t
|
||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||
double precision :: r, tooth_width
|
||||
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
|
||||
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
|
||||
endif
|
||||
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,:))
|
||||
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
|
||||
end
|
||||
|
||||
|
|
@ -85,7 +83,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
|||
|
||||
case (0)
|
||||
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)
|
||||
print *, 'Using 1/c_max^2 weight in selection'
|
||||
|
|
@ -94,20 +92,30 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
|||
case (2)
|
||||
print *, 'Using pt2-matching weight in selection'
|
||||
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)
|
||||
print *, 'Using variance-matching weight in selection'
|
||||
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)
|
||||
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)
|
||||
print *, 'Using variance-matching weight in selection'
|
||||
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
|
||||
print *, '# Total weight ', real(selection_weight(:),4)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -165,15 +173,13 @@ subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
|
|||
|
||||
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
|
||||
|
||||
do l=1,N_generators_bitmask
|
||||
do k=1,N_int
|
||||
hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
|
||||
hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
|
||||
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
|
||||
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
|
||||
enddo
|
||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,b,subset,csubset)
|
||||
do k=1,N_int
|
||||
hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole), psi_det_generators(k,1,i_generator))
|
||||
hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole), psi_det_generators(k,2,i_generator))
|
||||
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
|
||||
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
|
||||
enddo
|
||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,b,subset,csubset)
|
||||
deallocate(fock_diag_tmp)
|
||||
end subroutine
|
||||
|
||||
|
|
@ -645,7 +651,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||
logical :: ok
|
||||
integer :: s1, s2, p1, p2, ib, j, istate
|
||||
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 :: E_shift
|
||||
|
||||
|
|
@ -726,10 +732,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||
if (.not.is_a_1h1p(det)) cycle
|
||||
endif
|
||||
|
||||
|
||||
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
|
||||
delta_E = E0(istate) - Hii + E_shift
|
||||
|
|
@ -740,27 +749,43 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||
tmp = -tmp
|
||||
endif
|
||||
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
|
||||
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
|
||||
norm(istate) = norm(istate) + coef * coef
|
||||
|
||||
if (weight_selection /= 5) then
|
||||
! Energy selection
|
||||
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
|
||||
else
|
||||
! Variance selection
|
||||
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
|
||||
endif
|
||||
|
||||
select case (weight_selection)
|
||||
|
||||
case(0:4)
|
||||
! Energy selection
|
||||
w = w + e_pert * selection_weight(istate)
|
||||
|
||||
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
|
||||
|
||||
|
||||
if(pseudo_sym)then
|
||||
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
|
||||
sum_e_pert = 10.d0
|
||||
endif
|
||||
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
|
||||
w = 0.d0
|
||||
endif
|
||||
endif
|
||||
|
||||
if(sum_e_pert <= buf%mini) then
|
||||
call add_to_selection_buffer(buf, det, sum_e_pert)
|
||||
! w = dble(n) * w
|
||||
|
||||
if(w <= buf%mini) then
|
||||
call add_to_selection_buffer(buf, det, w)
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
|
|
|
|||
|
|
@ -198,6 +198,7 @@ subroutine make_selection_buffer_s2(b)
|
|||
|
||||
deallocate(b%det)
|
||||
|
||||
print*,'n_d = ',n_d
|
||||
call i8sort(bit_tmp,iorder,n_d)
|
||||
|
||||
do i=1,n_d
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@ subroutine run_stochastic_cipsi
|
|||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
PROVIDE H_apply_buffer_allocated N_generators_bitmask
|
||||
PROVIDE H_apply_buffer_allocated
|
||||
|
||||
N_iter = 1
|
||||
threshold_generators = 1.d0
|
||||
|
|
@ -102,7 +102,7 @@ subroutine run_stochastic_cipsi
|
|||
|
||||
! Add selected determinants
|
||||
call copy_H_apply_buffer_to_wf()
|
||||
call save_wavefunction
|
||||
! call save_wavefunction
|
||||
|
||||
PROVIDE psi_coef
|
||||
PROVIDE psi_det
|
||||
|
|
|
|||
|
|
@ -21,6 +21,11 @@ function run() {
|
|||
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
|
||||
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
|
||||
qp set_file sih2_3b1.ezfio
|
||||
run -290.015949171697 -289.805036176618
|
||||
|
|
|
|||
|
|
@ -44,8 +44,60 @@ program cisd
|
|||
! * "del" orbitals which will be never occupied
|
||||
!
|
||||
END_DOC
|
||||
PROVIDE N_states
|
||||
read_wf = .False.
|
||||
SOFT_TOUCH read_wf
|
||||
call only_act_bitmask
|
||||
call run_cisd
|
||||
call run
|
||||
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
|
||||
|
|
|
|||
|
|
@ -1,17 +1,3 @@
|
|||
subroutine only_act_bitmask
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
do k = 1, N_generators_bitmask
|
||||
do j = 1, 6
|
||||
do i = 1, N_int
|
||||
generators_bitmask(i,1,j,k) = act_bitmask(i,1)
|
||||
generators_bitmask(i,2,j,k) = act_bitmask(i,2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
touch generators_bitmask
|
||||
end
|
||||
|
||||
subroutine run_cisd
|
||||
implicit none
|
||||
integer :: i
|
||||
|
|
|
|||
|
|
@ -22,6 +22,12 @@ doc: If |true|, read the wave function from the |EZFIO| file
|
|||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[pruning]
|
||||
type: float
|
||||
doc: If p>0., remove p*Ndet determinants at every iteration
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.
|
||||
|
||||
[s2_eig]
|
||||
type: logical
|
||||
doc: Force the wave function to be an eigenfunction of |S^2|
|
||||
|
|
@ -32,11 +38,11 @@ default: True
|
|||
type: integer
|
||||
doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1
|
||||
default: 2
|
||||
|
||||
[weight_selection]
|
||||
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
|
||||
default: 2
|
||||
|
||||
|
|
|
|||
|
|
@ -257,6 +257,18 @@ subroutine set_natural_mos
|
|||
double precision, allocatable :: tmp(:,:)
|
||||
|
||||
label = "Natural"
|
||||
integer :: i,j,iorb,jorb
|
||||
do i = 1, n_virt_orb
|
||||
iorb = list_virt(i)
|
||||
do j = 1, n_core_inact_act_orb
|
||||
jorb = list_core_inact_act(j)
|
||||
if(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
|
||||
print*,'AHAHAH'
|
||||
print*,iorb,jorb,one_e_dm_mo(iorb,jorb)
|
||||
stop
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
|
||||
soft_touch mo_occ
|
||||
|
||||
|
|
|
|||
|
|
@ -151,7 +151,7 @@ subroutine routine_example_psi_det
|
|||
print*,'Determinant connected'
|
||||
call debug_det(psi_det(1,1,idx(i)),N_int)
|
||||
print*,'excitation degree = ',degree_list(i)
|
||||
call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),hij,N_int)
|
||||
call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),N_int,hij)
|
||||
do j = 1, N_states
|
||||
i_H_psi(j) += hij * psi_coef(idx(i),j)
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -124,39 +124,49 @@ subroutine copy_H_apply_buffer_to_wf
|
|||
|
||||
PROVIDE H_apply_buffer_allocated
|
||||
|
||||
|
||||
ASSERT (N_int > 0)
|
||||
ASSERT (N_det > 0)
|
||||
|
||||
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
|
||||
|
||||
! Backup determinants
|
||||
j=0
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
|
||||
buffer_det(k,1,i) = psi_det(k,1,i)
|
||||
buffer_det(k,2,i) = psi_det(k,2,i)
|
||||
enddo
|
||||
if (pruned(i)) cycle ! Pruned determinants
|
||||
j+=1
|
||||
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
|
||||
buffer_det(:,:,j) = psi_det(:,:,i)
|
||||
enddo
|
||||
N_det_old = j
|
||||
|
||||
! Backup coefficients
|
||||
do k=1,N_states
|
||||
j=0
|
||||
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
|
||||
ASSERT ( j == N_det_old )
|
||||
enddo
|
||||
|
||||
N_det_old = N_det
|
||||
! Update N_det
|
||||
N_det = N_det_old
|
||||
do j=0,nproc-1
|
||||
N_det = N_det + H_apply_buffer(j)%N_det
|
||||
enddo
|
||||
|
||||
! Update array sizes
|
||||
if (psi_det_size < N_det) then
|
||||
psi_det_size = N_det
|
||||
TOUCH psi_det_size
|
||||
endif
|
||||
|
||||
! Restore backup in resized array
|
||||
do i=1,N_det_old
|
||||
do k=1,N_int
|
||||
psi_det(k,1,i) = buffer_det(k,1,i)
|
||||
psi_det(k,2,i) = buffer_det(k,2,i)
|
||||
enddo
|
||||
psi_det(:,:,i) = buffer_det(:,:,i)
|
||||
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
|
||||
enddo
|
||||
|
|
@ -165,6 +175,9 @@ subroutine copy_H_apply_buffer_to_wf
|
|||
psi_coef(i,k) = buffer_coef(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Copy new buffers
|
||||
|
||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||
!$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) &
|
||||
!$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,psi_det_size)
|
||||
|
|
|
|||
|
|
@ -33,22 +33,22 @@ subroutine $subroutine($params_main)
|
|||
do ispin=1,2
|
||||
do k=1,N_int
|
||||
mask(k,ispin,s_hole) = &
|
||||
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
|
||||
iand(generators_bitmask(k,ispin,s_hole), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask(k,ispin,s_part) = &
|
||||
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
|
||||
iand(generators_bitmask(k,ispin,s_part), &
|
||||
not(psi_det_generators(k,ispin,i_generator)) )
|
||||
mask(k,ispin,d_hole1) = &
|
||||
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
|
||||
iand(generators_bitmask(k,ispin,d_hole1), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask(k,ispin,d_part1) = &
|
||||
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
|
||||
iand(generators_bitmask(k,ispin,d_part1), &
|
||||
not(psi_det_generators(k,ispin,i_generator)) )
|
||||
mask(k,ispin,d_hole2) = &
|
||||
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
|
||||
iand(generators_bitmask(k,ispin,d_hole2), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask(k,ispin,d_part2) = &
|
||||
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
|
||||
iand(generators_bitmask(k,ispin,d_part2), &
|
||||
not(psi_det_generators(k,ispin,i_generator)) )
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -409,6 +409,51 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern, (N_occ_pattern,N_states)
|
|||
enddo
|
||||
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
|
||||
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
|
||||
|
|
@ -16,19 +16,17 @@ use bitmasks
|
|||
do l = 1, N_states
|
||||
psi_cas_coef(i,l) = 0.d0
|
||||
enddo
|
||||
do l=1,n_cas_bitmask
|
||||
good = .True.
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||
iand(not(cas_bitmask(k,1,l)), hf_bitmask(k,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||
iand(not(cas_bitmask(k,2,l)), hf_bitmask(k,2)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
endif
|
||||
good = .True.
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(act_bitmask(k,1)), psi_det(k,1,i)) == &
|
||||
iand(not(act_bitmask(k,1)), hf_bitmask(k,1)) ) .and. ( &
|
||||
iand(not(act_bitmask(k,2)), psi_det(k,2,i)) == &
|
||||
iand(not(act_bitmask(k,2)), hf_bitmask(k,2)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
endif
|
||||
if (good) then
|
||||
N_det_cas = N_det_cas+1
|
||||
do k=1,N_int
|
||||
|
|
|
|||
|
|
@ -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" {
|
||||
run c2h2.xyz 1 0 cc-pvdz_ecp_bfd bfd
|
||||
}
|
||||
|
|
|
|||
|
|
@ -22,7 +22,7 @@ function run_stoch() {
|
|||
thresh=$2
|
||||
test_exe fci || skip
|
||||
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 davidson threshold_davidson 1.e-10
|
||||
qp set davidson n_states_diag 1
|
||||
|
|
@ -31,137 +31,143 @@ function run_stoch() {
|
|||
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
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file f2.ezfio
|
||||
qp set_frozen_core
|
||||
run_stoch -199.30486 1.e-4
|
||||
run_stoch -199.30486 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "NH3" { # 10.6657s
|
||||
qp set_file nh3.ezfio
|
||||
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
|
||||
qp set_file dhno.ezfio
|
||||
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
|
||||
qp set_file hco.ezfio
|
||||
run -113.297494345682 1.e-4
|
||||
run -113.297494345682 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "H2O2" { # 12.9214s
|
||||
qp set_file h2o2.ezfio
|
||||
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
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file hbo.ezfio
|
||||
run -100.212829869715 1.e-4
|
||||
run -100.212829869715 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "H2O" { # 11.3727s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h2o.ezfio
|
||||
run -76.2359268957699 1.e-4
|
||||
run -76.2359268957699 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "ClO" { # 13.3755s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clo.ezfio
|
||||
run -534.545881614967 1.e-4
|
||||
run -534.545881614967 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "SO" { # 13.4952s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file so.ezfio
|
||||
run -26.0158153138924 1.e-4
|
||||
run -26.0126927641744 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "H2S" { # 13.6745s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h2s.ezfio
|
||||
run -398.859168655255 1.e-4
|
||||
run -398.859168655255 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "OH" { # 13.865s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file oh.ezfio
|
||||
run -75.6120779012574 1.e-4
|
||||
run -75.6120779012574 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "SiH2_3B1" { # 13.938ss
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file sih2_3b1.ezfio
|
||||
run -290.017539006762 1.e-4
|
||||
run -290.017539006762 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "H3COH" { # 14.7299s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h3coh.ezfio
|
||||
run -115.205941463667 1.e-4
|
||||
run -115.205941463667 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "SiH3" { # 15.99s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file sih3.ezfio
|
||||
run -5.57241217753818 1.e-4
|
||||
run -5.57241217753818 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "CH4" { # 16.1612s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file ch4.ezfio
|
||||
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
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clf.ezfio
|
||||
run -559.170272077166 1.e-4
|
||||
run -559.170128224959 1.e-4 100000
|
||||
}
|
||||
|
||||
@test "SO2" { # 17.5645s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file so2.ezfio
|
||||
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
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file c2h2.ezfio
|
||||
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
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file n2.ezfio
|
||||
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
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file n2h4.ezfio
|
||||
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
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file co2.ezfio
|
||||
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
|
||||
qp set_file cu_nh3_4_2plus.ezfio
|
||||
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
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file hcn.ezfio
|
||||
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
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -1 +0,0 @@
|
|||
determinants
|
||||
|
|
@ -1,23 +0,0 @@
|
|||
subroutine extract_cas
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Replaces the total wave function by the normalized projection on the CAS.
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k
|
||||
do k=1,N_states
|
||||
do j=1,N_det_generators
|
||||
psi_coef(j,k) = psi_coef_generators(j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j=1,N_det_generators
|
||||
do k=1,N_int
|
||||
psi_det(k,1,j) = psi_det_generators(k,1,j)
|
||||
psi_det(k,2,j) = psi_det_generators(k,2,j)
|
||||
enddo
|
||||
enddo
|
||||
N_det = N_det_generators
|
||||
|
||||
SOFT_TOUCH N_det psi_det psi_coef
|
||||
end
|
||||
|
|
@ -1,101 +0,0 @@
|
|||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ character*(32), generators_type]
|
||||
implicit none
|
||||
generators_type = trim("CAS")
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator detetrminants
|
||||
END_DOC
|
||||
if(generators_type == "CAS")then
|
||||
N_det_generators = N_det_generators_CAS
|
||||
else if (generators_type == "HF")then
|
||||
N_det_generators = N_det_generators_HF
|
||||
else if (generators_type == "HF_SD")then
|
||||
N_det_generators = N_det_generators_HF_SD
|
||||
endif
|
||||
N_det_generators = max(N_det_generators,1)
|
||||
call write_int(6,N_det_generators,'Number of generators')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
|
||||
if(generators_type == "CAS")then
|
||||
psi_det_generators(1:N_int,1:2,1:N_det_generators_CAS) = psi_det_generators_CAS(1:N_int,1:2,1:N_det_generators_CAS)
|
||||
psi_coef_generators(1:N_det_generators_CAS,1:N_states) = psi_coef_generators_CAS(1:N_det_generators_CAS,1:N_states)
|
||||
else if (generators_type == "HF")then
|
||||
psi_det_generators(1:N_int,1:2,1:N_det_generators_HF) = psi_det_generators_HF(1:N_int,1:2,1:N_det_generators_HF)
|
||||
psi_coef_generators(1:N_det_generators_HF,1:N_states) = psi_coef_generators_HF(1:N_det_generators_HF,1:N_states)
|
||||
else if (generators_type == "HF_SD")then
|
||||
psi_det_generators(1:N_int,1:2,1:N_det_generators_HF_SD) = psi_det_generators_HF_SD(1:N_int,1:2,1:N_det_generators_HF_SD)
|
||||
psi_coef_generators(1:N_det_generators_HF_SD,1:N_states) = psi_coef_generators_HF_SD(1:N_det_generators_HF_SD,1:N_states)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
if(generators_type == "CAS")then
|
||||
psi_det_sorted_gen = psi_det_sorted_gen_CAS
|
||||
psi_coef_sorted_gen = psi_coef_sorted_gen_CAS
|
||||
psi_det_sorted_gen_order = psi_det_sorted_gen_CAS_order
|
||||
else if(generators_type == "HF")then
|
||||
psi_det_sorted_gen = 0_bit_kind
|
||||
psi_coef_sorted_gen = 0.d0
|
||||
psi_det_sorted_gen_order = 0
|
||||
else if(generators_type == "HF_SD")then
|
||||
psi_det_sorted_gen = psi_det_sorted_gen_HF_SD
|
||||
psi_coef_sorted_gen = psi_coef_sorted_gen_HF_SD
|
||||
psi_det_sorted_gen_order = psi_det_sorted_gen_HF_SD_order
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer, degree_max_generators]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Max degree of excitation (respect to HF) of the generators
|
||||
END_DOC
|
||||
integer :: i,degree
|
||||
degree_max_generators = 0
|
||||
do i = 1, N_det_generators
|
||||
call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
|
||||
if(degree .gt. degree_max_generators)then
|
||||
degree_max_generators = degree
|
||||
endif
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, size_select_max]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Size of the select_max array
|
||||
END_DOC
|
||||
size_select_max = 10000
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Memo to skip useless selectors
|
||||
END_DOC
|
||||
select_max = huge(1.d0)
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -1,69 +0,0 @@
|
|||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators_CAS ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator detetrminants
|
||||
END_DOC
|
||||
integer :: i,k,l
|
||||
logical :: good
|
||||
integer, external :: number_of_holes,number_of_particles
|
||||
call write_time(6)
|
||||
N_det_generators_CAS = 0
|
||||
do i=1,N_det
|
||||
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
|
||||
if (good) then
|
||||
N_det_generators_CAS += 1
|
||||
endif
|
||||
enddo
|
||||
N_det_generators_CAS = max(N_det_generators_CAS,1)
|
||||
call write_int(6,N_det_generators_CAS,'Number of generators_CAS')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_CAS, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators_CAS, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen_CAS, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen_CAS, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_CAS_order, (psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the gen_CASerator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
integer :: i, k, l, m
|
||||
logical :: good
|
||||
integer, external :: number_of_holes,number_of_particles
|
||||
integer, allocatable :: nongen_CAS(:)
|
||||
integer :: inongen_CAS
|
||||
|
||||
allocate(nongen_CAS(N_det))
|
||||
|
||||
inongen_CAS = 0
|
||||
m=0
|
||||
do i=1,N_det
|
||||
good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
|
||||
if (good) then
|
||||
m = m+1
|
||||
psi_det_sorted_gen_CAS_order(i) = m
|
||||
do k=1,N_int
|
||||
psi_det_generators_CAS(k,1,m) = psi_det_sorted(k,1,i)
|
||||
psi_det_generators_CAS(k,2,m) = psi_det_sorted(k,2,i)
|
||||
enddo
|
||||
psi_coef_generators_CAS(m,:) = psi_coef_sorted(i,:)
|
||||
else
|
||||
inongen_CAS += 1
|
||||
nongen_CAS(inongen_CAS) = i
|
||||
endif
|
||||
enddo
|
||||
ASSERT (m == N_det_generators_CAS)
|
||||
|
||||
psi_det_sorted_gen_CAS(:,:,:N_det_generators_CAS) = psi_det_generators_CAS(:,:,:N_det_generators_CAS)
|
||||
psi_coef_sorted_gen_CAS(:N_det_generators_CAS, :) = psi_coef_generators_CAS(:N_det_generators_CAS, :)
|
||||
do i=1,inongen_CAS
|
||||
psi_det_sorted_gen_CAS_order(nongen_CAS(i)) = N_det_generators_CAS+i
|
||||
psi_det_sorted_gen_CAS(:,:,N_det_generators_CAS+i) = psi_det_sorted(:,:,nongen_CAS(i))
|
||||
psi_coef_sorted_gen_CAS(N_det_generators_CAS+i, :) = psi_coef_sorted(nongen_CAS(i),:)
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -1,51 +0,0 @@
|
|||
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators_HF ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the number of generators is 1 : the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
N_det_generators_HF = 1
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_HF, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators_HF, (psi_det_size,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
psi_det_generators_HF = 0_bit_kind
|
||||
integer :: i,j
|
||||
integer :: degree
|
||||
|
||||
do i=1,N_int
|
||||
psi_det_generators_HF(i,1,1) = HF_bitmask(i,1)
|
||||
psi_det_generators_HF(i,2,1) = HF_bitmask(i,2)
|
||||
enddo
|
||||
|
||||
do j=1,N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det(1,1,j),degree,N_int)
|
||||
if (degree == 0) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
|
||||
psi_det_generators_HF(:,:,1) = psi_det(:,:,j)
|
||||
psi_coef_generators_HF(1,:) = 1.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer , HF_index ]
|
||||
implicit none
|
||||
integer :: j,degree
|
||||
do j=1,N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,j),degree,N_int)
|
||||
if (degree == 0) then
|
||||
HF_index = j
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
END_PROVIDER
|
||||
|
|
@ -1,80 +0,0 @@
|
|||
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators_HF_SD ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the number of generators is 1 : the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
N_det_generators_HF_SD = 0
|
||||
integer :: i,degree
|
||||
double precision :: thr
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
thr = threshold_generators
|
||||
do i = 1, N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,i),degree,N_int)
|
||||
if(degree.le.2.and. accu .le. thr )then
|
||||
accu += psi_coef_sorted(i,1)**2
|
||||
N_det_generators_HF_SD += 1
|
||||
endif
|
||||
enddo
|
||||
!print*,''
|
||||
!print*,'N_det_generators_HF_SD = ',N_det_generators_HF_SD
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_HF_SD, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators_HF_SD, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen_HF_SD, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen_HF_SD, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_HF_SD_order, (psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
psi_det_generators_HF_SD = 0_bit_kind
|
||||
integer :: i,j,k
|
||||
integer :: degree
|
||||
double precision :: thr
|
||||
double precision :: accu
|
||||
integer, allocatable :: nongen(:)
|
||||
integer :: inongen
|
||||
|
||||
allocate(nongen(N_det))
|
||||
|
||||
thr = threshold_generators
|
||||
|
||||
accu = 0.d0
|
||||
k = 0
|
||||
inongen = 0
|
||||
do j=1,N_det
|
||||
call get_excitation_degree(HF_bitmask,psi_det_sorted(1,1,j),degree,N_int)
|
||||
if(degree.le.2.and. accu.le.thr )then
|
||||
accu += psi_coef_sorted(j,1)**2
|
||||
k += 1
|
||||
psi_det_sorted_gen_HF_SD_order(j) = k
|
||||
do i = 1, N_int
|
||||
psi_det_generators_HF_SD(i,1,k) = psi_det_sorted(i,1,j)
|
||||
psi_det_generators_HF_SD(i,2,k) = psi_det_sorted(i,2,j)
|
||||
enddo
|
||||
do i = 1, N_states
|
||||
psi_coef_generators_HF_SD(k,i) = psi_coef_sorted(j,i)
|
||||
enddo
|
||||
else
|
||||
inongen += 1
|
||||
nongen(inongen) = j
|
||||
endif
|
||||
end do
|
||||
|
||||
psi_det_sorted_gen_HF_SD(:,:,:N_det_generators_HF_SD) = psi_det_generators_HF_SD(:,:,:N_det_generators_HF_SD)
|
||||
psi_coef_sorted_gen_HF_SD(:N_det_generators_HF_SD, :) = psi_coef_generators_HF_SD(:N_det_generators_HF_SD, :)
|
||||
do i=1,inongen
|
||||
psi_det_sorted_gen_HF_SD_order(nongen(i)) = N_det_generators_HF_SD+i
|
||||
psi_det_sorted_gen_HF_SD(:,:,N_det_generators_HF_SD+i) = psi_det_sorted(:,:,nongen(i))
|
||||
psi_coef_sorted_gen_HF_SD(N_det_generators_HF_SD+i, :) = psi_coef_sorted(nongen(i),:)
|
||||
end do
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -17,6 +17,10 @@ function run() {
|
|||
}
|
||||
|
||||
|
||||
@test "B-B" { # 3s
|
||||
run b2_stretched.ezfio -48.9950585752809
|
||||
}
|
||||
|
||||
@test "SiH2_3B1" { # 0.539000 1.51094s
|
||||
run sih2_3b1.ezfio -289.9654718650881
|
||||
}
|
||||
|
|
|
|||
|
|
@ -21,7 +21,6 @@ function run() {
|
|||
eq $energy $3 $thresh
|
||||
}
|
||||
|
||||
|
||||
@test "H3COH" {
|
||||
run h3coh.ezfio sr_pbe -115.50238225208
|
||||
}
|
||||
|
|
|
|||
|
|
@ -23,7 +23,7 @@ size: (mo_basis.mo_num)
|
|||
[mo_class]
|
||||
type: MO_class
|
||||
doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
|
||||
interface: ezfio, provider
|
||||
interface: ezfio
|
||||
size: (mo_basis.mo_num)
|
||||
|
||||
[ao_md5]
|
||||
|
|
|
|||
40
src/mo_basis/mo_class.irp.f
Normal file
40
src/mo_basis/mo_class.irp.f
Normal file
|
|
@ -0,0 +1,40 @@
|
|||
! DO NOT MODIFY BY HAND
|
||||
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
||||
! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
if (size(mo_class) == 0) return
|
||||
|
||||
call ezfio_has_mo_basis_mo_class(has)
|
||||
if (has) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: mo_class ] <<<<< ..'
|
||||
call ezfio_get_mo_basis_mo_class(mo_class)
|
||||
else
|
||||
mo_class(:) = 'Active'
|
||||
endif
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
integer :: ierr
|
||||
call MPI_BCAST( mo_class, (mo_num)*32, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read mo_class with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
|
||||
END_PROVIDER
|
||||
|
|
@ -91,7 +91,6 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
|
|||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
|
||||
|
|
|
|||
|
|
@ -4,7 +4,6 @@ subroutine save_mos
|
|||
integer :: i,j
|
||||
|
||||
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
|
||||
|
||||
call ezfio_set_mo_basis_mo_num(mo_num)
|
||||
call ezfio_set_mo_basis_mo_label(mo_label)
|
||||
call ezfio_set_mo_basis_ao_md5(ao_md5)
|
||||
|
|
@ -17,6 +16,29 @@ subroutine save_mos
|
|||
enddo
|
||||
call ezfio_set_mo_basis_mo_coef(buffer)
|
||||
call ezfio_set_mo_basis_mo_occ(mo_occ)
|
||||
call ezfio_set_mo_basis_mo_class(mo_class)
|
||||
deallocate (buffer)
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine save_mos_no_occ
|
||||
implicit none
|
||||
double precision, allocatable :: buffer(:,:)
|
||||
integer :: i,j
|
||||
|
||||
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
|
||||
!call ezfio_set_mo_basis_mo_num(mo_num)
|
||||
!call ezfio_set_mo_basis_mo_label(mo_label)
|
||||
!call ezfio_set_mo_basis_ao_md5(ao_md5)
|
||||
allocate ( buffer(ao_num,mo_num) )
|
||||
buffer = 0.d0
|
||||
do j = 1, mo_num
|
||||
do i = 1, ao_num
|
||||
buffer(i,j) = mo_coef(i,j)
|
||||
enddo
|
||||
enddo
|
||||
call ezfio_set_mo_basis_mo_coef(buffer)
|
||||
deallocate (buffer)
|
||||
|
||||
end
|
||||
|
|
@ -40,6 +62,7 @@ subroutine save_mos_truncated(n)
|
|||
enddo
|
||||
call ezfio_set_mo_basis_mo_coef(buffer)
|
||||
call ezfio_set_mo_basis_mo_occ(mo_occ)
|
||||
call ezfio_set_mo_basis_mo_class(mo_class)
|
||||
deallocate (buffer)
|
||||
|
||||
end
|
||||
|
|
@ -217,3 +240,64 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
|
|||
end
|
||||
|
||||
|
||||
subroutine mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! You enter with matrix in the MO basis defined with the mo_coef_before.
|
||||
!
|
||||
! You SVD the matrix and set the eigenvectors as mo_coef_new ordered by increasing singular values
|
||||
END_DOC
|
||||
integer,intent(in) :: lda,m,n
|
||||
double precision, intent(in) :: matrix(lda,n),mo_coef_before(ao_num,m)
|
||||
double precision, intent(out) :: eig(m),mo_coef_new(ao_num,m)
|
||||
|
||||
integer :: i,j
|
||||
double precision :: accu
|
||||
double precision, allocatable :: mo_coef_tmp(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, Vt, A
|
||||
|
||||
call write_time(6)
|
||||
if (m /= mo_num) then
|
||||
print *, irp_here, ': Error : m/= mo_num'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
allocate(A(lda,n),U(lda,n),D(m),Vt(lda,n),mo_coef_tmp(ao_num,mo_num))
|
||||
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
A(i,j) = matrix(i,j)
|
||||
enddo
|
||||
enddo
|
||||
mo_coef_tmp = mo_coef_before
|
||||
|
||||
call svd(A,lda,U,lda,D,Vt,lda,m,n)
|
||||
|
||||
write (6,'(A)') ''
|
||||
write (6,'(A)') 'Eigenvalues'
|
||||
write (6,'(A)') '-----------'
|
||||
write (6,'(A)') ''
|
||||
write (6,'(A)') '======== ================ ================'
|
||||
write (6,'(A)') ' MO Eigenvalue Cumulative '
|
||||
write (6,'(A)') '======== ================ ================'
|
||||
|
||||
accu = 0.d0
|
||||
do i=1,m
|
||||
accu = accu + D(i)
|
||||
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
|
||||
enddo
|
||||
write (6,'(A)') '======== ================ ================'
|
||||
write (6,'(A)') ''
|
||||
|
||||
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_tmp,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef_new,size(mo_coef_new,1))
|
||||
|
||||
do i=1,m
|
||||
eig(i) = D(i)
|
||||
enddo
|
||||
|
||||
deallocate(A,U,Vt,D,mo_coef_tmp)
|
||||
call write_time(6)
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -6,6 +6,7 @@ program molden
|
|||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
integer :: i,j,k,l
|
||||
double precision, parameter :: a0 = 0.529177249d0
|
||||
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
|
|
@ -22,7 +23,7 @@ program molden
|
|||
trim(element_name(int(nucl_charge(i)))), &
|
||||
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
|
||||
|
||||
write(i_unit_output,'(A)') '[GTO]'
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@ program print_wf
|
|||
|
||||
|
||||
! this has to be done in order to be sure that N_det, psi_det and
|
||||
! psi_coef are the wave function stored in the |EZFIO| directory.
|
||||
! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call routine
|
||||
|
|
@ -45,15 +45,15 @@ subroutine routine
|
|||
do i = 1, min(N_det_print_wf,N_det)
|
||||
print*,''
|
||||
print*,'i = ',i
|
||||
call debug_det(psi_det(1,1,i),N_int)
|
||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,1),degree,N_int)
|
||||
call debug_det(psi_det_sorted(1,1,i),N_int)
|
||||
call get_excitation_degree(psi_det_sorted(1,1,i),psi_det_sorted(1,1,1),degree,N_int)
|
||||
print*,'degree = ',degree
|
||||
if(degree == 0)then
|
||||
print*,'Reference determinant '
|
||||
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,h00)
|
||||
call i_H_j(psi_det_sorted(1,1,i),psi_det_sorted(1,1,i),N_int,h00)
|
||||
else if(degree .le. 2)then
|
||||
call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
|
||||
call i_H_j(psi_det(1,1,1),psi_det(1,1,i),N_int,hij)
|
||||
call i_H_j(psi_det_sorted(1,1,i),psi_det_sorted(1,1,i),N_int,hii)
|
||||
call i_H_j(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),N_int,hij)
|
||||
delta_e = hii - h00
|
||||
coef_1 = hij/(h00-hii)
|
||||
if(hij.ne.0.d0)then
|
||||
|
|
@ -65,25 +65,25 @@ subroutine routine
|
|||
else
|
||||
coef_2_2 = 0.d0
|
||||
endif
|
||||
call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int)
|
||||
call get_excitation(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
print*,'phase = ',phase
|
||||
if(degree == 1)then
|
||||
print*,'s1',s1
|
||||
print*,'h1,p1 = ',h1,p1
|
||||
if(s1 == 1)then
|
||||
norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
|
||||
norm_mono_a_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
|
||||
norm_mono_a += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
|
||||
norm_mono_a_2 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))**2
|
||||
norm_mono_a_pert += dabs(coef_1)
|
||||
norm_mono_a_pert_2 += dabs(coef_1)**2
|
||||
else
|
||||
norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
|
||||
norm_mono_b_2 += dabs(psi_coef(i,1)/psi_coef(1,1))**2
|
||||
norm_mono_b += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
|
||||
norm_mono_b_2 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))**2
|
||||
norm_mono_b_pert += dabs(coef_1)
|
||||
norm_mono_b_pert_2 += dabs(coef_1)**2
|
||||
endif
|
||||
double precision :: hmono,hdouble
|
||||
call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble,phase)
|
||||
call i_H_j_verbose(psi_det_sorted(1,1,1),psi_det_sorted(1,1,i),N_int,hij,hmono,hdouble,phase)
|
||||
print*,'hmono = ',hmono
|
||||
print*,'hdouble = ',hdouble
|
||||
print*,'hmono+hdouble = ',hmono+hdouble
|
||||
|
|
@ -99,9 +99,9 @@ subroutine routine
|
|||
print*,'Delta E = ',h00-hii
|
||||
print*,'coef pert (1) = ',coef_1
|
||||
print*,'coef 2x2 = ',coef_2_2
|
||||
print*,'Delta E_corr = ',psi_coef(i,1)/psi_coef(1,1) * hij
|
||||
print*,'Delta E_corr = ',psi_coef_sorted(i,1)/psi_coef_sorted(1,1) * hij
|
||||
endif
|
||||
print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1)
|
||||
print*,'amplitude = ',psi_coef_sorted(i,1)/psi_coef_sorted(1,1)
|
||||
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@
|
|||
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
state_weights = state_average_weight
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 1
|
||||
|
|
@ -26,7 +26,7 @@
|
|||
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
state_weights = state_average_weight
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 2
|
||||
|
|
@ -43,7 +43,7 @@
|
|||
! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
state_weights = state_average_weight
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
print*,''
|
||||
|
|
@ -70,7 +70,7 @@
|
|||
END_DOC
|
||||
double precision, allocatable :: state_weights(:)
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
state_weights = state_average_weight
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 4
|
||||
|
|
@ -79,7 +79,9 @@
|
|||
double precision :: wall_0,wall_1
|
||||
call wall_time(wall_0)
|
||||
print*,'providing the state average TWO-RDM ...'
|
||||
call orb_range_two_rdm_state_av(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
print*,'psi_det_size = ',psi_det_size
|
||||
print*,'N_det = ',N_det
|
||||
call orb_range_two_rdm_state_av(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,N_states,size(psi_coef,1))
|
||||
|
||||
call wall_time(wall_1)
|
||||
print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@
|
|||
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
state_weights = state_average_weight
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 1
|
||||
|
|
@ -24,7 +24,7 @@
|
|||
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
state_weights = state_average_weight
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 2
|
||||
|
|
@ -41,7 +41,7 @@
|
|||
! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
|
||||
END_DOC
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
state_weights = state_average_weight
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
print*,''
|
||||
|
|
@ -68,7 +68,7 @@
|
|||
END_DOC
|
||||
double precision, allocatable :: state_weights(:)
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
state_weights = state_average_weight
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 4
|
||||
|
|
|
|||
|
|
@ -147,6 +147,7 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
|
|||
do i=1,maxab
|
||||
idx0(i) = i
|
||||
enddo
|
||||
|
||||
|
||||
! Prepare the array of all alpha single excitations
|
||||
! -------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -57,6 +57,8 @@ BEGIN_TEMPLATE
|
|||
$type :: c, tmp
|
||||
integer :: itmp
|
||||
integer :: i, j
|
||||
|
||||
if(isize<2)return
|
||||
|
||||
c = x( shiftr(first+last,1) )
|
||||
i = first
|
||||
|
|
|
|||
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
|
||||
|
||||
4
tests/input/n2_stretched.xyz
Normal file
4
tests/input/n2_stretched.xyz
Normal file
|
|
@ -0,0 +1,4 @@
|
|||
2
|
||||
N2 stretched
|
||||
N 0. 0. 0.
|
||||
N 0. 0. 2.1167090
|
||||
Loading…
Reference in New Issue
Block a user