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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 01:03:25 +02:00
qp2/src
2024-04-02 17:43:53 +02:00
..
ao_basis fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
ao_one_e_ints added some providers and the first tutorial for plugins 2024-03-22 14:56:39 +01:00
ao_two_e_ints Fixed nested parallelism in cholesky 2024-03-20 09:20:21 +01:00
aux_quantities Fixed configure problem 2023-11-07 10:40:56 +01:00
basis Update for TREXIOv2 2021-12-07 19:30:32 +01:00
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 Fixed configure problem 2023-11-07 10:40:56 +01:00
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 Updated documentation 2024-03-20 16:06:44 +01:00
cipsi_utils Restored PT2 print 2024-03-27 14:18:23 +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 bugfix large N_det 2024-03-26 15:22:20 +01:00
davidson_dressed non_sym dress: comb 2023-03-15 10:23:48 +01:00
davidson_keywords Fixed Conflict 2023-09-15 11:37:11 +02:00
davidson_undressed non_sym dress: comb 2023-03-15 10:23:48 +01:00
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 updated dft_utils_func/on_top_from_ueg.irp.f 2023-09-21 15:24:51 +02:00
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 Initial commit 2019-01-25 11:39:31 +01:00
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 added the possibility to have a mu(r) in the functionals 2021-10-07 17:37:24 +02:00
generators_cas Fixed small bugs 2019-06-27 23:46:30 +02:00
generators_full Initial commit 2019-01-25 11:39:31 +01:00
generators_full_tc Add NEED in generators_full_tc 2024-03-12 17:32:38 +01:00
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 n_states > 1 for TC 2024-03-12 15:30:52 +01:00
json Added JSON in FCI 2023-04-24 00:50:07 +02:00
kohn_sham fixed conf 2023-05-06 20:42:39 +02:00
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 removed bug in subroutine of dav_general_mat 2022-01-20 20:10:50 +01:00
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 Initial commit 2019-01-25 11:39:31 +01:00
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' 2020-12-22 00:55:14 +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 Initial commit 2019-01-25 11:39:31 +01:00
scf_utils Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-22 14:57:04 +01:00
selectors_cassd Warnings in documentation 2019-01-29 17:09:08 +01:00
selectors_full Fixed previous commit 2019-07-02 23:30:36 +02:00
selectors_utils Initial commit 2019-01-25 11:39:31 +01:00
single_ref_method Initial commit 2019-01-25 11:39:31 +01:00
tools Fixed bug in PT2 with fast stochastic convergence 2024-02-28 14:46:23 +01:00
trexio Updated documentation 2024-03-20 16:06:44 +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 Changed total memory to resident memory in check 2024-04-02 17:41:19 +02:00
utils_cc Fixed qp_export_as_tgz 2023-12-05 17:19:47 +01:00
utils_periodic Slowly merging periodic in dev 2020-03-18 16:35:41 +01:00
utils_trust_region Fixed qp_export_as_tgz 2023-12-05 17:19:47 +01:00
zmq Changed how libraries are handled 2023-09-19 14:43:42 +02:00
.gitignore Commented out select_singles in TC 2024-03-12 17:38:30 +01:00
README.rst renaming in functionals/sr_pbe.irp.f 2020-04-02 16:24:33 +02:00

==========================
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 ...