mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 21:53:40 +02:00
.. | ||
bi_ort_ints.irp.f | ||
biorthog_mo_for_h.irp.f | ||
NEED | ||
one_e_bi_ort.irp.f | ||
README.rst | ||
semi_num_ints_mo.irp.f | ||
three_body_ijm.irp.f | ||
three_body_ijmk_old.irp.f | ||
three_body_ijmk.irp.f | ||
three_body_ijmkl_old.irp.f | ||
three_body_ijmkl.irp.f | ||
three_body_ints_bi_ort.irp.f | ||
total_twoe_pot.irp.f |
=========== bi_ort_ints =========== This module contains all necessary integrals for the TC Hamiltonian in a bi-orthonormal (BO) MO Basis. See in bi_ortho_basis for more information. The main providers are : One-electron integrals ---------------------- +) ao_one_e_integrals_tc_tot : total one-electron Hamiltonian which might include non hermitian part coming from one-e correlation factor. +) mo_bi_ortho_tc_one_e : one-electron Hamiltonian (h_core+one-J terms) on the BO-MO basis. +) mo_bi_orth_bipole_x : x-component of the dipole operator on the BO-MO basis. (Same for y,z) Two-electron integrals ---------------------- +) ao_two_e_tc_tot : Total two-electron operator (including the non-hermitian term of the TC Hamiltonian) on the AO basis +) mo_bi_ortho_tc_two_e : Total two-electron operator on the BO-MO basis Three-electron integrals ------------------------ +) three_body_ints_bi_ort : 6-indices three-electron tensor (-L) on the BO-MO basis. WARNING :: N^6 storage ! +) three_e_3_idx_direct_bi_ort : DIRECT term with 3 different indices of the -L operator. These terms appear in the DIAGONAL matrix element of the -L operator. The 5 other permutations needed to compute matrix elements can be found in three_body_ijm.irp.f +) three_e_4_idx_direct_bi_ort : DIRECT term with 4 different indices of the -L operator. These terms appear in the OFF-DIAGONAL matrix element of the -L operator including SINGLE EXCITATIONS. The 5 other permutations needed to compute matrix elements can be found in three_body_ijmk.irp.f +) three_e_5_idx_direct_bi_ort : DIRECT term with 5 different indices of the -L operator. These terms appear in the OFF-DIAGONAL matrix element of the -L operator including DOUBLE EXCITATIONS. The 5 other permutations needed to compute matrix elements can be found in three_body_ijmkl.irp.f