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qp2/plugins/local/bi_ort_ints
2024-08-08 23:41:03 +02:00
..
bi_ort_ints.irp.f Optim in int2_grad1_u12_bimo_t 2024-08-08 12:47:47 +02:00
biorthog_mo_for_h.irp.f new keywords for Jastrow 2024-01-15 12:02:38 +01:00
NEED Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
no_dressing_energy.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
no_dressing_naive.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
no_dressing.irp.f Combine calculation of Left & RIGHT MOs in r 2024-08-08 11:39:42 +02:00
one_e_bi_ort.irp.f new keywords for Jastrow 2024-01-15 12:02:38 +01:00
README.rst Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
semi_num_ints_mo_old.irp.f Optim in int2_grad1_u12_bimo_t 2024-08-08 12:47:47 +02:00
semi_num_ints_mo.irp.f 2e-noL with CUDA 2024-08-08 23:41:03 +02:00
three_body_ijm.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
three_body_ijmk_n4.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
three_body_ijmk_old.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
three_body_ijmk.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
three_body_ijmkl_old.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
three_body_ijmkl.irp.f Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
three_body_ints_bi_ort.irp.f TC SPRING CLEANING: BEGINNING 2024-05-01 20:25:01 +02:00
total_twoe_pot.irp.f working on the matrix elements both 2024-05-07 20:32:48 +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