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7bcf0f1db6
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. |
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.. | ||
All_singles | ||
analyze_wf | ||
CAS_SD | ||
CAS_SD_ZMQ | ||
Casino | ||
CASSCF | ||
CID | ||
CID_SC2_selected | ||
CID_selected | ||
CIS | ||
CISD | ||
CISD_SC2_selected | ||
CISD_selected | ||
DDCI_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 |