Grabs the MO integrals from CCTransform and fills the CCMatrix objects in CCBLAS.
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#include <sort.h>
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void | init () |
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void | cleanup () |
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void | build_integrals_out_of_core () |
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void | frozen_core_energy_out_of_core () |
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void | sort_integrals_out_of_core (int first_irrep, int last_irrep, MatrixBlks &to_be_processed) |
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void | form_fock_one_out_of_core (MatrixBlks &to_be_processed) |
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void | form_fock_out_of_core (CCMatrix *Matrix, int h) |
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void | form_two_electron_integrals_out_of_core (CCMatrix *Matrix, int h) |
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double | add_fock_two_out_of_core (int p, int q, int k, bool exchange) |
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void | setup_out_of_core_list (MatMapIt &mat_it, int &mat_irrep, MatMapIt &mat_end, MatrixBlks &to_be_processed) |
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void | dump_integrals_to_disk (MatrixBlks &to_be_processed) |
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void | build_integrals_mrpt2 (IntegralTransform *ints) |
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void | frozen_core_energy_mrpt2 () |
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void | allocate_and_sort_integrals_mrpt2 () |
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void | allocate_amplitudes_mrpt2 () |
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void | form_two_electron_integrals_mrpt2 (MatrixMap::iterator &iter) |
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void | form_fock_mrpt2 (MatrixMap::iterator &iter) |
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double | add_fock_two_mrpt2 (int p, int q, int k, bool exchange) |
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Grabs the MO integrals from CCTransform and fills the CCMatrix objects in CCBLAS.
psi::psimrcc::CCSort::~CCSort |
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double psi::psimrcc::CCSort::add_fock_two_mrpt2 |
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int |
p, |
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int |
q, |
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int |
k, |
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bool |
exchange |
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double psi::psimrcc::CCSort::add_fock_two_out_of_core |
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int |
p, |
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int |
q, |
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int |
k, |
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bool |
exchange |
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void psi::psimrcc::CCSort::allocate_amplitudes_mrpt2 |
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void psi::psimrcc::CCSort::allocate_and_sort_integrals_mrpt2 |
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void psi::psimrcc::CCSort::build_integrals_out_of_core |
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Builds the integral matrices on disk using an out-of-core algorithm
void psi::psimrcc::CCSort::cleanup |
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void |
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void psi::psimrcc::CCSort::dump_integrals_to_disk |
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MatrixBlks & |
to_be_processed | ) |
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Dump (write + free memory) the two electron integral matrix blocks contained in the list to_be_processed
- Parameters
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void psi::psimrcc::CCSort::form_fock_mrpt2 |
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MatrixMap::iterator & |
iter | ) |
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void psi::psimrcc::CCSort::form_fock_one_out_of_core |
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MatrixBlks & |
to_be_processed | ) |
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void psi::psimrcc::CCSort::form_fock_out_of_core |
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CCMatrix * |
Matrix, |
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int |
h |
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void psi::psimrcc::CCSort::form_two_electron_integrals_mrpt2 |
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MatrixMap::iterator & |
iter | ) |
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void psi::psimrcc::CCSort::form_two_electron_integrals_out_of_core |
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CCMatrix * |
Matrix, |
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int |
h |
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void psi::psimrcc::CCSort::frozen_core_energy_mrpt2 |
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void psi::psimrcc::CCSort::frozen_core_energy_out_of_core |
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void psi::psimrcc::CCSort::init |
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void psi::psimrcc::CCSort::setup_out_of_core_list |
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MatMapIt & |
mat_it, |
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int & |
mat_irrep, |
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MatMapIt & |
mat_end, |
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MatrixBlks & |
to_be_processed |
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void psi::psimrcc::CCSort::sort_integrals_out_of_core |
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int |
first_irrep, |
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int |
last_irrep, |
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MatrixBlks & |
to_be_processed |
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double psi::psimrcc::CCSort::efzc |
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double psi::psimrcc::CCSort::fraction_of_memory_for_sorting |
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int* psi::psimrcc::CCSort::frozen_core |
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int psi::psimrcc::CCSort::nfzc |
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The documentation for this class was generated from the following files: