9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-15 00:55:17 +02:00
qp2/src/determinants
Anthony Scemama bc042cefa2
Some checks failed
continuous-integration/drone/push Build is failing
Fixed previous commit
2024-01-10 11:14:49 +01:00
..
connected_to_ref.irp.f Comments 2021-04-20 14:56:34 +02:00
create_excitations.irp.f Added davidson without S2 2021-02-17 00:46:58 +01:00
density_matrix.irp.f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-11-17 14:56:31 +01:00
determinants_bitmasks.irp.f Initial commit 2019-01-25 11:39:31 +01:00
determinants.irp.f added tc_bi_ortho 2023-02-07 17:07:49 +01:00
dipole_moments.irp.f added attachment orbitals 2023-10-03 20:04:34 +02:00
energy.irp.f Initial commit 2019-01-25 11:39:31 +01:00
example.irp.f cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
EZFIO.cfg merged the threshold_sav 2021-12-17 18:32:35 +01:00
filter_connected.irp.f Initial commit 2019-01-25 11:39:31 +01:00
fock_diag.irp.f Initial commit 2019-01-25 11:39:31 +01:00
generate_cas_space.irp.f Fixed previous commit 2024-01-10 11:14:49 +01:00
h_apply_nozmq.template.f removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
h_apply.irp.f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
h_apply.template.f Minor changes 2020-12-15 23:46:19 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
prune_wf.irp.f Added davidson without S2 2021-02-17 00:46:58 +01:00
psi_cas.irp.f removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
psi_energy_mono_elec.irp.f minor changes 2020-08-07 11:47:51 +02:00
README.rst Warnings in documentation 2019-01-29 17:09:08 +01:00
ref_bitmask.irp.f Sorted and uniqued REPLACE file 2020-02-26 09:52:48 +01:00
s2.irp.f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
single_excitation_two_e.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
single_excitations.irp.f Optimizations 2019-11-18 20:06:05 +01:00
slater_rules_wee_mono.irp.f Mono -> Single 2019-02-04 23:51:09 +01:00
slater_rules.irp.f moved a subroutine from determinant to bitmask 2021-12-17 18:15:47 +01:00
sort_dets_ab.irp.f Initial commit 2019-01-25 11:39:31 +01:00
spindeterminants.ezfio_config non_sym dress: comb 2023-03-15 10:23:48 +01:00
spindeterminants.irp.f Minor changes 2022-01-28 20:50:10 +01:00
tr_density_matrix.irp.f typo 2023-03-10 20:19:17 +01:00
two_e_density_matrix.irp.pouet added the RDMS 2019-06-27 18:23:28 +02:00
utils.irp.f added davidson for diagonal dress 2021-10-29 11:44:37 +02:00
zmq.irp.f Initial commit 2019-01-25 11:39:31 +01:00

============
determinants
============

Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis.

The main providers for this module are:

* :option:`determinants n_states`: number of states to be computed
* :c:data:`psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|.
* :c:data:`psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants.

The main routines for this module are:

* :c:func:`i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants.
* :c:func:`i_H_j_s2`: computes the Hamiltonian and (|S^2|) matrix element between two arbitrary Slater determinants.
* :c:func:`i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor.
* :c:func:`i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants.


For an example of how to use these routines and providers, take a look at :file:`example.irp.f`.