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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 |
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| .. | ||
| 00.create.bats | ||
| 01.convert.bats | ||
| ezfio.irp.f | ||
| get_unit_and_open.irp.f | ||
| lock.irp.f | ||
| NEED | ||
| output.irp.f | ||
| q_package.ezfio_config | ||
| qp_stop.irp.f | ||
| README.rst | ||
=========== ezfio_files =========== This modules essentially contains the name of the |EZFIO| directory in the :c:data:`ezfio_filename` variable. This is read as the first argument of the command-line, or as the :envvar:`QP_INPUT` environment variable.