| /dports/science/simint/simint-v0.8/simint/ |
| H A D | simint_oneelectron.c | 6 double * restrict integrals) in simint_compute_overlap()
14 double * restrict integrals) in simint_compute_ke()
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| H A D | simint_eri.c | 8 double * restrict integrals) in simint_compute_eri()
18 double * restrict integrals) in simint_compute_eri_deriv()
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/ |
| H A D | test_gaussian_quadratures.cc | 67 Eigen::VectorXd integrals(9); in BOOST_AUTO_TEST_CASE() local
98 Eigen::VectorXd integrals(9); in BOOST_AUTO_TEST_CASE() local
127 Eigen::VectorXd integrals(9); in BOOST_AUTO_TEST_CASE() local
156 Eigen::VectorXd integrals(9); in BOOST_AUTO_TEST_CASE() local
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| /dports/science/simint/simint-v0.8/simint/ostei/ |
| H A D | ostei.c | 14 double * restrict integrals) in simint_compute_ostei()
32 double * restrict integrals) in simint_compute_ostei_deriv()
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_operators.F | 60 SUBROUTINE atom_int_setup(integrals, basis, potential, & argument
62 TYPE(atom_integrals), INTENT(INOUT) :: integrals local
334 SUBROUTINE atom_ppint_setup(integrals, basis, potential) argument
335 TYPE(atom_integrals), INTENT(INOUT) :: integrals local
645 SUBROUTINE upfint_setup(integrals, basis, potential) argument
646 TYPE(atom_integrals), INTENT(INOUT) :: integrals local
726 SUBROUTINE sgpint_setup(integrals, basis, potential) argument
727 TYPE(atom_integrals), INTENT(INOUT) :: integrals local
1113 SUBROUTINE atom_int_release(integrals) argument
1153 SUBROUTINE atom_ppint_release(integrals) argument
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_operators.F | 60 SUBROUTINE atom_int_setup(integrals, basis, potential, & argument
62 TYPE(atom_integrals), INTENT(INOUT) :: integrals local
335 SUBROUTINE atom_ppint_setup(integrals, basis, potential) argument
336 TYPE(atom_integrals), INTENT(INOUT) :: integrals local
646 SUBROUTINE upfint_setup(integrals, basis, potential) argument
647 TYPE(atom_integrals), INTENT(INOUT) :: integrals local
727 SUBROUTINE sgpint_setup(integrals, basis, potential) argument
728 TYPE(atom_integrals), INTENT(INOUT) :: integrals local
1114 SUBROUTINE atom_int_release(integrals) argument
1154 SUBROUTINE atom_ppint_release(integrals) argument
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/qfitlib/src/ |
| H A D | integrals.F90 | 30 subroutine one_electron_integrals(charges, coords, integrals) argument
34 real(dp), dimension(:), intent(out) :: integrals local
46 subroutine one_e_integrals_gen1int(charges, coords, integrals) argument
52 real(dp), dimension(:), intent(out) :: integrals local
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| /dports/net-p2p/bitcoin-utils/bitcoin-22.0/src/test/fuzz/ |
| H A D | rbf.cpp | 28 …const std::optional<CMutableTransaction> another_mtx = ConsumeDeserializable<CMutableTransaction>(… in FUZZ_TARGET()
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| /dports/net-p2p/bitcoin/bitcoin-22.0/src/test/fuzz/ |
| H A D | random.cpp | 28 … std::vector<int64_t> integrals = ConsumeRandomLengthIntegralVector<int64_t>(fuzzed_data_provider); in FUZZ_TARGET() local
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| /dports/net-p2p/bitcoin-daemon/bitcoin-22.0/src/test/fuzz/ |
| H A D | random.cpp | 28 … std::vector<int64_t> integrals = ConsumeRandomLengthIntegralVector<int64_t>(fuzzed_data_provider); in FUZZ_TARGET() local
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| /dports/net-p2p/qtum/qtum-mainnet-fastlane-v0.20.3/src/test/fuzz/ |
| H A D | random.cpp | 28 … std::vector<int64_t> integrals = ConsumeRandomLengthIntegralVector<int64_t>(fuzzed_data_provider); in test_one_input() local
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| /dports/net-p2p/namecoin-daemon/namecoin-core-nc0.21.0.1/src/test/fuzz/ |
| H A D | random.cpp | 28 … std::vector<int64_t> integrals = ConsumeRandomLengthIntegralVector<int64_t>(fuzzed_data_provider); in test_one_input() local
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| /dports/net-p2p/namecoin/namecoin-core-nc0.21.0.1/src/test/fuzz/ |
| H A D | random.cpp | 28 … std::vector<int64_t> integrals = ConsumeRandomLengthIntegralVector<int64_t>(fuzzed_data_provider); in test_one_input() local
|
| /dports/net-p2p/namecoin-utils/namecoin-core-nc0.21.0.1/src/test/fuzz/ |
| H A D | random.cpp | 28 … std::vector<int64_t> integrals = ConsumeRandomLengthIntegralVector<int64_t>(fuzzed_data_provider); in test_one_input() local
|
| /dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/ |
| H A D | tutorial.rst | 503 molecular integrals
596 PBC AO integrals
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| H A D | scf.rst | 84 .. _customize_h:
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| /dports/math/ambit/ambit-0.5.1/src/helpers/psi4/ |
| H A D | integrals.cc | 49 void integrals(psi::OneBodyAOInt &integral, ambit::Tensor *target) in integrals() function
88 void integrals(psi::TwoBodyAOInt &integral, Tensor *target) in integrals() function
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/simint/source/ |
| H A D | test.f90 | 10 double precision :: integrals(1000) variable
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/ |
| H A D | test.f90 | 10 double precision :: integrals(1000) variable
|
| /dports/science/simint/simint-v0.8/examples/ |
| H A D | example_water_spsp.f90 | 9 double precision :: integrals(1000) variable
|
| /dports/science/bagel/bagel-1.2.2/src/asd/dmrg/gen/ |
| H A D | blockops2.py | 222 integrals = "" variable in ContractedOperator
225 def __init__(self, ops, integrals, factor): argument
303 integrals = Integrals(0, 1, False, False, "") variable in OperatorProduct
305 def __init__(self, lterm, rterm, integrals, fac): argument
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| /dports/science/bagel/bagel-1.2.2/src/ci/fci/ |
| H A D | prop1etask.h | 40 …cc, const std::bitset<nbit__>& targetstring, double* const target, const double* const integrals) : in Prop1eTask()
|
| /dports/finance/quantlib/QuantLib-1.20/Examples/MultidimIntegral/ |
| H A D | MultidimIntegral.cpp | 81 std::vector<ext::shared_ptr<Integrator> > integrals; in main() local
|
| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/ |
| H A D | tformv3.cc | 350 Int2eV3::copy_to_source(double *integrals, int nsource) in copy_to_source()
375 Int1eV3::copy_to_source(double *integrals, int nsource) in copy_to_source()
390 double *integrals, in do_transform_1e()
485 double *integrals, double *target, in transform_1e()
502 double *integrals, double *target, in accum_transform_1e()
516 double *integrals, double *target, in transform_1e()
524 double *integrals, double *target, in accum_transform_1e()
532 double *integrals, double *target, in transform_1e_xyz()
540 double *integrals, double *target, in accum_transform_1e_xyz()
548 double *integrals, double *target, in do_gencon_sparse_transform_2e()
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/ |
| H A D | kccsd.py | 640 def check_antisymm_3412(cc, kpts, integrals): argument
662 def check_antisymm_12(cc, kpts, integrals): argument
683 def check_antisymm_34(cc, kpts, integrals): argument
|