mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 03:51:01 +02:00
3c6942c690
* Add new IO point for beter restarting * Fix configure for bats * Fix missing file. Standardize the way to construct hamiltonien * Do not provide *_pseudo_integral if not needed. Remove false dependency in the dataflow graph * Add automatic generation of provider for disk_acess * Fix naming of provider from Disk_acess * Fix diskacess generation * Remove spurious files * Change logic in naming * Add more layer of io for ao_one_e_integrals * Add IO layer for MO one e fix AO one * Why not... * Update configure |
||
|---|---|---|
| .. | ||
| ao_basis | ||
| ao_one_e_integrals | ||
| ao_two_e_erf_integrals | ||
| ao_two_e_integrals | ||
| aux_quantities | ||
| becke_numerical_grid | ||
| bitmask | ||
| cis | ||
| cisd | ||
| davidson | ||
| davidson_dressed | ||
| davidson_undressed | ||
| density_for_dft | ||
| determinants | ||
| dft_keywords | ||
| dft_utils_in_r | ||
| dft_utils_one_e | ||
| dressing | ||
| dummy | ||
| electrons | ||
| ezfio_files | ||
| fci | ||
| generators_cas | ||
| generators_full | ||
| hartree_fock | ||
| iterations | ||
| kohn_sham | ||
| kohn_sham_rs | ||
| mo_basis | ||
| mo_guess | ||
| mo_one_e_integrals | ||
| mo_two_e_erf_integrals | ||
| mo_two_e_integrals | ||
| mpi | ||
| nuclei | ||
| perturbation | ||
| pseudo | ||
| psiref_cas | ||
| psiref_utils | ||
| scf_utils | ||
| selectors_cassd | ||
| selectors_full | ||
| selectors_utils | ||
| single_ref_method | ||
| slave | ||
| tools | ||
| utils | ||
| zmq | ||
| .gitignore | ||
| README.rst | ||
========================== The core modules of the QP ==========================