9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 03:53:29 +01:00
qp2/src
eginer 89aaf30460
Some checks failed
continuous-integration/drone/push Build is failing
removed stupid print in fci
2024-03-05 19:18:04 +01:00
..
ao_basis
ao_one_e_ints Merge branch 'master' of github.com:QuantumPackage/qp2 2024-02-08 08:50:20 +01:00
ao_two_e_ints Fix ezfio save 2023-10-18 09:08:37 +02:00
aux_quantities Fixed configure problem 2023-11-07 10:40:56 +01:00
basis
becke_numerical_grid optim in 1e-Jastrow 2024-01-25 22:12:26 +01:00
bitmask Fixed previous commit 2024-01-10 11:14:49 +01:00
cas_based_on_top added some stuffs for foboscf 2021-04-08 20:37:17 +02:00
casscf_cipsi added some reference numbers in the example_casscf_multistate.sh 2024-02-18 15:25:38 +01:00
ccsd Fixed qp_export_as_tgz 2023-12-05 17:19:47 +01:00
cipsi removed stupid print in fci 2024-03-05 19:18:04 +01:00
cis Fixing tests 2023-10-17 23:35:14 +02:00
cisd Fixing tests 2023-10-18 00:13:10 +02:00
csf remove print 2022-03-24 16:18:51 +01:00
dav_general_mat added non-sym diag for tc-rpa 2023-12-22 20:15:58 +01:00
davidson added transition two rdm 2024-02-10 12:48:29 +01:00
davidson_dressed
davidson_keywords Allow merge with master 2023-06-13 16:01:05 +02:00
davidson_undressed
density_for_dft removed nan in density_for_dft when no beta electrons 2021-03-30 14:58:21 +02:00
determinants Fixed previous commit 2024-01-10 11:14:49 +01:00
dft_keywords added the possibility to have a mu(r) in the functionals 2021-10-07 17:37:24 +02:00
dft_one_e Fixing compilation 2023-10-16 16:37:08 +02:00
dft_utils_func
dft_utils_in_r new keywords for Jastrow 2024-01-15 12:02:38 +01:00
dressing Fixed tooth_width=0.0 2022-03-25 09:30:43 +01:00
dummy Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
electrons
ezfio_files Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
fci minor modif 2023-10-12 16:15:17 +02:00
functionals
generators_cas
generators_full
hamiltonian hamiltonian -> jastrow 2024-01-15 19:02:05 +01:00
hartree_fock Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf 2023-12-23 09:26:29 +01:00
iterations Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
json
kohn_sham
kohn_sham_rs Fixing tests 2023-10-17 17:52:43 +02:00
mo_basis Add mo_symmetry 2024-02-23 13:08:02 +01:00
mo_guess
mo_one_e_ints added swaping between Left/Right MOs when large angles 2024-02-26 15:33:36 +01:00
mo_optimization Fixed qp_export_as_tgz 2023-12-05 17:19:47 +01:00
mo_two_e_ints cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
mol_properties Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
mpi
mu_of_r cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
nuclei Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
perturbation Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +01:00
pseudo Fix basis bugs when working on trexio 2021-12-30 14:43:14 +01:00
psiref_cas Initial commit 2019-01-25 11:39:31 +01:00
psiref_utils
scf_utils
selectors_cassd
selectors_full
selectors_utils
single_ref_method
tools Fixed bug in PT2 with fast stochastic convergence 2024-02-28 14:46:23 +01:00
trexio Adapted trexio file for full path 2024-03-05 15:37:09 +01:00
two_body_rdm Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-15 18:05:50 +01:00
two_rdm_routines added transition two rdm 2024-02-10 12:48:29 +01:00
utils added swaping between Left/Right MOs when large angles 2024-02-26 15:33:36 +01:00
utils_cc Fixed qp_export_as_tgz 2023-12-05 17:19:47 +01:00
utils_periodic
utils_trust_region Fixed qp_export_as_tgz 2023-12-05 17:19:47 +01:00
zmq
.gitignore
README.rst

==========================
The core modules of the QP
==========================

*** How are handled the DFT functionals in QP2 ?
================================================
    The Exchange and Correlation energies/potentials can be accessed by the following providers 
    energy_x
    energy_c
    potential_x_alpha_ao
    potential_c_alpha_ao
    potential_x_beta_ao
    potential_c_beta_ao

    These providers are automatically linked to the providers of the actual exchange/correlation energies of a given functional 
    through the character keywords 
    "exchange_functional"
    "correlation_functional"

    All the providers for the available functionals are in the folder "functionals", with one file "my_functional.irp.f" per functional.  

    Ex : if "exchange_functional" == "sr_pbe", then energy_x will contain the exchange correlation functional defined in "functiona/sr_pbe.irp.f", which corresponds to the short-range PBE functional (at the value mu_erf for the range separation parameter) 


*** How to add a new functional in QP2 
======================================

    Creating a new functional and propagating it through the whole QP2 programs is easy as all dependencies are handled by a script. 

    To do so, let us assume that the name of your functional is "my_func". 
    Then you just have to create the file "my_func.irp.f" in the folder "functional" which shoud contain 

    +) if you're adding an exchange functional, then create the provider "energy_x_my_func" 

    +) if you're adding a correlation functional, create the provider "energy_c_my_func" 
    
    +) if you want to add the echange potentials, create the providers "potential_x_alpha_ao_my_func", "potential_x_beta_ao_my_func"  which are the exchange potentials on the AO basis for the alpha/beta electrons 

    +) if you want to add the correlation potentials, create the providers "potential_c_alpha_ao_my_func", "potential_c_beta_ao_my_func"  which are the correlation potentials on the AO basis for the alpha/beta electrons 
    
    That's all :) 
   
    Then, when running whatever DFT calculation or accessing/using the providers: 
    energy_x
    energy_c
    potential_x_alpha_ao
    potential_c_alpha_ao
    potential_x_beta_ao
    potential_c_beta_ao
 
    if exchange_functional = mu_func, then you will automatically have access to what you need, such as kohn sham orbital optimization and so on ...