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qp2/scripts/functionals/do_not_touch_func/pot_xc_new_func.irp.f

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Develop (#10) * 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
2019-02-22 19:19:58 +01:00
BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! define here your exchange/correlation potentials for alpha/beta electrons
END_DOC
potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider
potential_new_functional_x_beta_ao = 0.d0 ! replace by your new provider
potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider
potential_new_functional_c_beta_ao = 0.d0 ! replace by your new provider
END_PROVIDER
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