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https://github.com/LCPQ/quantum_package
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113f0757ee
* Added/Updated files to save iterations Modified EZFIO.cfg to include iteratively saved data if the keyword of "full_ci_zmq/iterative" is set to true in the ezfio. The default is false. Will save the number of total iterations in full_ci_zmq/n_iter Saves the number of determinants in full_ci_zmq/n_det_iter Saves the energy in full_ci_zmq/energy_iter. Saves the energy_pt2 in full_ci_zmq/energybefore_pt2_iter These results are the same as the output of the program at every iteration. Modified fci_zmq.irp.f to include calls to fci_iterations.irp.f at each iteration (starting at N_det==1 and including the final call to do the final pt2 correction) Created fci_iterations as a subroutine to save the number of determinants, energy, and energy+pt2 for every iteration and saves the results in the full_ci_zmq output directory. * Updated files to include 3 save options Updated "iterative" in EZFIO.cfg to be an integer that can take the values of 1 (Append), 2 (Overwrite), or 3 (Do not save). Updated fci_iterations to be simpler and include the three options. Also updated the output so that only N_det, energy, and pt2 are output. The user must manipulate from there. * Delete fci_iterations.irp.f The file was modified and moved to fci_iterations.f90 * Fixed the comments * Rename fci_iterations to dump_fci_iterations_value Changed name to be clear on purpose. * Updated files for iterative saving Renamed fci_iterations to dump_fci_iterations_value for clarity In EZFIO.cfg changed keyword "iterative" to "iterative_save" for clarity Update dump_fci_iterations_value with "iterative_save" keyword Removed call to dump_fci_iterations on line 27 in fci_zmq Updated fci_zmq with the name change for calls * Delete fci_zmq.irp.f * Delete fci_zmq_pt2.irp.f * Delete EZFIO.cfg * Get latest updates from master * Added calls to dump_fci_iterations_value * Readded dump_fci_iterations_value * Updated EZFIO.cfg |
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| .. | ||
| All_singles | ||
| analyze_wf | ||
| CAS_SD_ZMQ | ||
| Casino | ||
| CID | ||
| CID_SC2_selected | ||
| CID_selected | ||
| CIS | ||
| CISD | ||
| CISD_SC2_selected | ||
| CISD_selected | ||
| DensityMatrix | ||
| DFT_Utils | ||
| Dressed_Ref_Hamiltonian | ||
| FCIdump | ||
| FOBOCI | ||
| Full_CI | ||
| Full_CI_ZMQ | ||
| Full_CI_ZMQ_MPI | ||
| Generators_CAS | ||
| Generators_full | ||
| Generators_restart | ||
| Hartree_Fock | ||
| Hartree_Fock_SlaterDressed | ||
| loc_cele | ||
| Molden | ||
| MP2 | ||
| MPI | ||
| MRCC_Utils | ||
| mrcepa0 | ||
| MRPT | ||
| MRPT_Utils | ||
| Orbital_Entanglement | ||
| OVB | ||
| OVB_effective_Hamiltonian | ||
| Perturbation | ||
| Properties | ||
| Psiref_CAS | ||
| Psiref_Utils | ||
| QmcChem | ||
| qmcpack | ||
| read_integral | ||
| Selectors_CASSD | ||
| Selectors_full | ||
| Selectors_no_sorted | ||
| SingleRefMethod | ||