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81bc60eb58
* Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors |
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| density_for_dft.irp.f | ||
| EZFIO.cfg | ||
| NEED | ||
| README.rst | ||
=============== density_for_dft =============== This module defines the *provider* of the density used for the |DFT| related calculations. This definition is done through the keyword :option:`density_for_dft density_for_dft`. The density can be: * `WFT`: the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density: the density is set to a density previously stored in the |EZFIO| directory (see ``aux_quantities``) * `damping_rs_dft`: the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`