mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-30 16:13:42 +02:00
.. | ||
ao_mono_ints.irp.f | ||
ASSUMPTIONS.rst | ||
check_orthonormality.irp.f | ||
dimensions.irp.f | ||
int.f90 | ||
kin_ao_ints.irp.f | ||
kin_mo_ints.irp.f | ||
Makefile | ||
mo_mono_ints.irp.f | ||
need.irp.f | ||
NEEDED_MODULES | ||
orthonormalize.irp.f | ||
pot_ao_ints.irp.f | ||
pot_mo_ints.irp.f | ||
pseudo.ezfio_config | ||
README.rst | ||
save_ortho_mos.irp.f | ||
spread_dipole_ao.irp.f | ||
spread_dipole_mo.irp.f | ||
test_michel.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>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `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. `ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_ array of the mono electronic hamiltonian on the AOs basis : sum of the kinetic and nuclear electronic potential `check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1>`_ Undocumented `do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L11>`_ Undocumented `n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L2>`_ Undocumented `n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L1>`_ Undocumented `ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L1>`_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle `ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L2>`_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle `ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L3>`_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle `ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L125>`_ array of the priminitve basis kinetic integrals \langle \chi_i |\hat{T}| \chi_j \rangle `mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1>`_ Undocumented `mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_ array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential `a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L252>`_ Undocumented `b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L257>`_ Undocumented `ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L243>`_ Undocumented `erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L105>`_ Undocumented `gammln <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L271>`_ Undocumented `gammp <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L133>`_ Undocumented `gcf <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L211>`_ Undocumented `gser <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L167>`_ Undocumented `rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L47>`_ Undocumented `rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L31>`_ Undocumented `sabpartial <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/need.irp.f#L2>`_ Undocumented `orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_ Undocumented `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_ interaction nuclear electron `ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L170>`_ ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)> where Rk is the geometry of the kth atom `give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L317>`_ Undocumented `i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L445>`_ Undocumented `i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L516>`_ Undocumented `int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L587>`_ Undocumented `nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L238>`_ Undocumented `v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L568>`_ Undocumented `v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L632>`_ Undocumented `v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L616>`_ Undocumented `v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L645>`_ Undocumented `wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L661>`_ Undocumented `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_ interaction nuclear electron on the MO basis `mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L30>`_ mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)> where Rk is the geometry of the kth atom `save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L1>`_ Undocumented `ao_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L148>`_ array of the integrals of AO_i * d/dx AO_j array of the integrals of AO_i * d/dy AO_j array of the integrals of AO_i * d/dz AO_j `ao_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L149>`_ array of the integrals of AO_i * d/dx AO_j array of the integrals of AO_i * d/dy AO_j array of the integrals of AO_i * d/dz AO_j `ao_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L150>`_ array of the integrals of AO_i * d/dx AO_j array of the integrals of AO_i * d/dy AO_j array of the integrals of AO_i * d/dz AO_j `ao_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L75>`_ array of the integrals of AO_i * x AO_j array of the integrals of AO_i * y AO_j array of the integrals of AO_i * z AO_j `ao_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L76>`_ array of the integrals of AO_i * x AO_j array of the integrals of AO_i * y AO_j array of the integrals of AO_i * z AO_j `ao_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L77>`_ array of the integrals of AO_i * x AO_j array of the integrals of AO_i * y AO_j array of the integrals of AO_i * z AO_j `ao_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L1>`_ array of the integrals of AO_i * x^2 AO_j array of the integrals of AO_i * y^2 AO_j array of the integrals of AO_i * z^2 AO_j `ao_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L2>`_ array of the integrals of AO_i * x^2 AO_j array of the integrals of AO_i * y^2 AO_j array of the integrals of AO_i * z^2 AO_j `ao_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L3>`_ array of the integrals of AO_i * x^2 AO_j array of the integrals of AO_i * y^2 AO_j array of the integrals of AO_i * z^2 AO_j `overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L365>`_ Undocumented `overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L318>`_ Undocumented `overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L265>`_ Undocumented `overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L380>`_ Undocumented `overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L226>`_ Undocumented `power <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L310>`_ Undocumented `mo_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L69>`_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j `mo_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L70>`_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j `mo_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L71>`_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j `mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L1>`_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j `mo_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L2>`_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j `mo_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L3>`_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j `mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L36>`_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j `mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L37>`_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j `mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L38>`_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j `compute_integrals_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/test_michel.irp.f#L58>`_ Undocumented