mirror of
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.. | ||
tests | ||
ASSUMPTIONS.rst | ||
diagonalize_fock.irp.f | ||
Fock_matrix.irp.f | ||
hartree_fock.ezfio_config | ||
HF_density_matrix_ao.irp.f | ||
Makefile | ||
mo_SCF_iterations.irp.f | ||
NEEDED_MODULES | ||
options.irp.f | ||
README.rst | ||
ref_bitmask.irp.f |
Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46 >`_ Density matrix in the AO basis `hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1 >`_ Alpha and Beta density matrix in the AO basis `hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2 >`_ Alpha and Beta density matrix in the AO basis `diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1 >`_ Diagonal Fock matrix in the MO basis `eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2 >`_ Diagonal Fock matrix in the MO basis `scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1 >`_ None `do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41 >`_ If True, compute integrals on the fly `n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22 >`_ Maximum number of SCF iterations `thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1 >`_ Threshold on the convergence of the Hartree Fock energy `bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5 >`_ Energy of the reference bitmask used in Slater rules `kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3 >`_ Energy of the reference bitmask used in Slater rules `mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2 >`_ Energy of the reference bitmask used in Slater rules `nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4 >`_ Energy of the reference bitmask used in Slater rules `ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1 >`_ Energy of the reference bitmask used in Slater rules