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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-27 21:07:23 +02:00
qp2/src
2023-07-11 15:13:01 +02:00
..
ao_basis fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
ao_many_one_e_ints
ao_one_e_ints
ao_tc_eff_map
ao_two_e_erf_ints
ao_two_e_ints
aux_quantities
basis
basis_correction
becke_numerical_grid
bi_ort_ints
bi_ortho_mos
bitmask moved a subroutine from determinant to bitmask 2021-12-17 18:15:47 +01:00
cas_based_on_top added some stuffs for foboscf 2021-04-08 20:37:17 +02:00
ccsd Removed all vvv in CCSD 2023-07-11 15:13:01 +02:00
cipsi Changed formats E to ES 2023-07-04 22:17:31 +02:00
cipsi_tc_bi_ortho added keywords for r1 grid 2023-07-02 21:49:25 +02:00
cis add excitation energies in eV 2022-03-28 20:08:35 +02:00
cisd fix test cisd 2023-03-13 10:25:39 +01:00
csf remove print 2022-03-24 16:18:51 +01:00
dav_general_mat Changed formats E to ES 2023-07-04 22:17:31 +02:00
davidson Changed formats E to ES 2023-07-04 22:17:31 +02:00
davidson_dressed
davidson_keywords
davidson_undressed
density_for_dft
determinants
dft_keywords
dft_one_e Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-11-09 15:48:58 +01:00
dft_utils_func minor modifs 2023-02-13 20:12:33 +01:00
dft_utils_in_r
dressing
dummy
electrons Initial commit 2019-01-25 11:39:31 +01:00
ezfio_files
fci
fci_tc_bi
functionals added the possibility to have a mu(r) in the functionals 2021-10-07 17:37:24 +02:00
generators_cas
generators_full
hartree_fock
iterations
json Added JSON in FCI 2023-04-24 00:50:07 +02:00
kohn_sham
kohn_sham_rs Fixed need for JSON 2023-04-21 18:08:54 +02:00
mo_basis
mo_guess
mo_localization add mo localization 2023-04-18 13:22:46 +02:00
mo_one_e_ints Deactivated banned excitations 2021-06-18 12:47:27 +02:00
mo_optimization
mo_two_e_erf_ints
mo_two_e_ints Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
mol_properties removed UGLY NON ASCII CHARACTERS 2023-06-29 18:31:48 +02:00
mpi
mu_of_r
non_h_ints_mu added keywords for r1 grid 2023-07-02 21:49:25 +02:00
non_hermit_dav
nuclei Fixed the pt_charges bug: 2023-06-12 13:36:01 +02:00
ortho_three_e_ints
perturbation
pseudo Fix basis bugs when working on trexio 2021-12-30 14:43:14 +01:00
psiref_cas
psiref_utils
scf_utils
selectors_cassd
selectors_full
selectors_utils Initial commit 2019-01-25 11:39:31 +01:00
single_ref_method
tc_bi_ortho
tc_keywords
tc_scf
tools Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
trexio
two_body_rdm
two_rdm_routines
utils Get total memory 2023-07-07 19:05:46 +02:00
utils_cc
utils_periodic
utils_trust_region
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 ...