#include <transform.h>
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| CCTransform () |
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| ~CCTransform () |
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void | print () |
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void | presort_integrals () |
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void | read_oei_from_transqt () |
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void | read_integrals_from_transqt () |
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void | read_integrals_mrpt2 (IntegralTransform *ints) |
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int | read_tei_mo_integrals_block (int first_irrep) |
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void | free_tei_mo_integrals_block (int first_irrep, int last_irrep) |
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void | free_memory () |
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void | transform_tei_integrals () |
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double | oei (int p, int q) |
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double | tei (int p, int q, int r, int s) |
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double | tei_block (int p, int q, int r, int s) |
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double | tei_mrpt2 (int p, int q, int r, int s) |
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- Author
- Francesco A. Evangelista and Andrew C. Simmonett frank.nosp@m.@ccc.nosp@m..uga..nosp@m.edu
psi::psimrcc::CCTransform::CCTransform |
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psi::psimrcc::CCTransform::~CCTransform |
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void psi::psimrcc::CCTransform::allocate_oei_mo |
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Allocate the oei_mo array
void psi::psimrcc::CCTransform::allocate_oei_so |
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Allocate the oei_so array
void psi::psimrcc::CCTransform::allocate_tei_half_transformed |
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void psi::psimrcc::CCTransform::allocate_tei_mo |
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Allocate the tei_mo array and exit(EXIT_FAILURE) if there is not enough space
int psi::psimrcc::CCTransform::allocate_tei_mo_block |
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int |
first_irrep | ) |
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Allocate as many blocks of the tei_mo array and exit(EXIT_FAILURE) if there is not enough space
void psi::psimrcc::CCTransform::allocate_tei_so |
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void psi::psimrcc::CCTransform::free_memory |
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void psi::psimrcc::CCTransform::free_oei_mo |
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void psi::psimrcc::CCTransform::free_oei_so |
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void psi::psimrcc::CCTransform::free_tei_half_transformed |
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void psi::psimrcc::CCTransform::free_tei_mo |
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void psi::psimrcc::CCTransform::free_tei_mo_integrals_block |
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int |
first_irrep, |
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int |
last_irrep |
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Free the blocks included in the first_irrep->last_irrep range
void psi::psimrcc::CCTransform::free_tei_so |
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double psi::psimrcc::CCTransform::oei |
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int |
p, |
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int |
q |
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void psi::psimrcc::CCTransform::presort_blocks |
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int |
first_irrep, |
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int |
last_irrep |
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void psi::psimrcc::CCTransform::presort_integrals |
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Reads and IWL buffer and sorts the two-electron integrals (pq|rs) as p >= q, r >= s, and pq >= rs. Each symmetry block (determined by pq or rs) is stored in a separate file. This routine makes psimrcc compatible with transqt and transqt2.
void psi::psimrcc::CCTransform::print |
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void psi::psimrcc::CCTransform::read_integrals_from_transqt |
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void psi::psimrcc::CCTransform::read_mo_integrals |
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void psi::psimrcc::CCTransform::read_oei_from_transqt |
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void psi::psimrcc::CCTransform::read_oei_mo_integrals |
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Read the one electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in oei_mo
void psi::psimrcc::CCTransform::read_oei_mo_integrals_mrpt2 |
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Read the one electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in oei_mo
void psi::psimrcc::CCTransform::read_oei_so_integrals |
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void psi::psimrcc::CCTransform::read_so_integrals |
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void psi::psimrcc::CCTransform::read_tei_mo_integrals |
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Read the two electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in the packed array tei_mo
int psi::psimrcc::CCTransform::read_tei_mo_integrals_block |
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int |
first_irrep | ) |
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Read at least one block of the two electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in the packed array tei_mo
void psi::psimrcc::CCTransform::read_tei_mo_integrals_mrpt2 |
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IntegralTransform * |
ints | ) |
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Read the two electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in the packed array tei_mo
void psi::psimrcc::CCTransform::read_tei_so_integrals |
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double psi::psimrcc::CCTransform::tei |
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int |
p, |
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int |
q, |
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int |
r, |
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int |
s |
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double psi::psimrcc::CCTransform::tei_block |
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int |
p, |
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int |
q, |
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int |
r, |
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int |
s |
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double psi::psimrcc::CCTransform::tei_mrpt2 |
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int |
p, |
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int |
q, |
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int |
r, |
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int |
s |
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void psi::psimrcc::CCTransform::transform_oei_so_integrals |
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psi::psimrcc::CCTransform::transform_tei_integrals |
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void psi::psimrcc::CCTransform::transform_tei_so_integrals |
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int psi::psimrcc::CCTransform::first_irrep_in_core |
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double psi::psimrcc::CCTransform::fraction_of_memory_for_presorting |
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std::map<size_t, double> psi::psimrcc::CCTransform::integral_map |
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size_t* psi::psimrcc::CCTransform::ioff |
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int psi::psimrcc::CCTransform::last_irrep_in_core |
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double** psi::psimrcc::CCTransform::oei_mo |
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double** psi::psimrcc::CCTransform::oei_so |
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CCIndex* psi::psimrcc::CCTransform::oei_so_indexing |
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double** psi::psimrcc::CCTransform::s_so |
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double*** psi::psimrcc::CCTransform::tei_half_transformed |
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double** psi::psimrcc::CCTransform::tei_mo |
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CCIndex* psi::psimrcc::CCTransform::tei_mo_indexing |
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double** psi::psimrcc::CCTransform::tei_so |
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CCIndex* psi::psimrcc::CCTransform::tei_so_indexing |
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The documentation for this class was generated from the following files: