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qp2/src/bi_ort_ints
2023-07-10 18:56:01 +02:00
..
bi_ort_ints.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00
biorthog_mo_for_h.irp.f added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
NEED added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
one_e_bi_ort.irp.f fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
README.rst added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
semi_num_ints_mo.irp.f clean in PROVIDERS 2023-07-02 15:29:21 +02:00
three_body_ijm.irp.f clean in PROVIDERS 2023-07-02 15:29:21 +02:00
three_body_ijmk_n4.irp.f 4-idx tensors seems to be correct 2023-06-09 22:05:55 +02:00
three_body_ijmk_old.irp.f Improve 4idx 2023-06-03 22:12:30 +02:00
three_body_ijmk.irp.f routine htilde_mu_mat_opt_bi_ortho works 2023-07-10 18:56:01 +02:00
three_body_ijmkl_old.irp.f Preparing for optimization of 5idx in TC 2023-06-02 08:51:04 +02:00
three_body_ijmkl.irp.f Merge branch 'dev-stable-tc-scf' into dev-stable 2023-06-15 09:24:48 +02:00
three_body_ints_bi_ort.irp.f Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf 2023-06-02 20:28:12 +02:00
total_twoe_pot.irp.f added keywords for r1 grid 2023-07-02 21:49:25 +02:00

===========
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