mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-02 10:45:18 +02:00
49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
19 lines
828 B
Fortran
19 lines
828 B
Fortran
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BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! define here your exchange/correlation potentials for alpha/beta electrons
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END_DOC
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potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider
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potential_new_functional_x_beta_ao = 0.d0 ! replace by your new provider
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potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider
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potential_new_functional_c_beta_ao = 0.d0 ! replace by your new provider
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END_PROVIDER
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