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quantum_package/src/Integrals_Monoelec
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Anthony Scemama 41e69c56e5 HF_bitmask in cas definition
2016-09-30 15:34:59 +02:00
..
.gitignore --amend 2016-09-22 12:15:20 +02:00
ao_mono_ints.irp.f Memory allocation bug in Huckel guess corrected 2015-09-22 13:35:42 +02:00
ao_overlap.irp.f EZFIO I/O for 1-e integrals 2016-09-28 20:27:59 +02:00
check_orthonormality.irp.f Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
EZFIO.cfg Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
kin_ao_ints.irp.f EZFIO I/O for 1-e integrals 2016-09-28 20:27:59 +02:00
kin_mo_ints.irp.f Bug with gfortran 2016-09-22 12:28:12 +02:00
mo_mono_ints.irp.f Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
NEEDED_CHILDREN_MODULES Rename module AOs MOs into {}_Basis 2015-06-24 10:32:12 +02:00
orthonormalize.irp.f Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
pot_ao_ints.irp.f EZFIO I/O for 1-e integrals 2016-09-28 20:27:59 +02:00
pot_ao_pseudo_ints.irp.f Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
pot_mo_ints.irp.f Bug 2016-09-22 12:45:27 +02:00
pot_mo_pseudo_ints.irp.f Bug with gfortran 2016-09-22 12:28:12 +02:00
pseudopot.f90 HF_bitmask in cas definition 2016-09-30 15:34:59 +02:00
read_write.irp.f Save Mono integrals to disk 2016-09-22 11:28:27 +02:00
README.rst --amend 2016-09-22 12:15:20 +02:00
save_ortho_mos.irp.f Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
spread_dipole_ao.irp.f Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
spread_dipole_mo.irp.f Bug with gfortran 2016-09-22 12:28:12 +02:00
tree_dependency.png Added target_pt2_qmc 2015-10-19 17:28:08 +02:00

README.rst 

Needed Modules
==============

.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

.. image:: tree_dependency.png

* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_

Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


.. image:: tree_dependency.png

* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_

Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.


`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L125>`_
  array of the priminitve basis kinetic integrals
  \langle \chi_i |\hat{T}| \chi_j \rangle


`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L1>`_
  array of the mono electronic hamiltonian on the AOs basis
  : sum of the kinetic and nuclear electronic potential


`ao_mono_elec_integral_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L2>`_
  array of the mono electronic hamiltonian on the AOs basis
  : sum of the kinetic and nuclear electronic potential


`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L1>`_
  interaction nuclear electron


`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
  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


`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_
  Pseudo-potential integrals


`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L32>`_
  Local pseudo-potential


`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L130>`_
  Local pseudo-potential


`ao_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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


`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L1>`_
  Undocumented


`disk_access_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L25>`_
  Read/Write AO one-electron integrals from/to disk [ Write | Read | None ]


`disk_access_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L6>`_
  Read/Write MO one-electron integrals from/to disk [ Write | Read | None ]


`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
  Undocumented


`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
  Undocumented


`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
  Undocumented


`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
  Undocumented


`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
  Undocumented


`mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_mo_ints.irp.f#L1>`_
  Kinetic energy integrals in the MO basis


`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/mo_mono_ints.irp.f#L1>`_
  array of the mono electronic hamiltonian on the MOs basis :
  sum of the kinetic and nuclear electronic potential


`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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


`mo_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f#L1>`_
  interaction nuclear electron on the MO basis


`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L32>`_
  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/Integrals_Monoelec/spread_dipole_mo.irp.f#L33>`_
  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/Integrals_Monoelec/spread_dipole_mo.irp.f#L34>`_
  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


`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
  Undocumented


`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/orthonormalize.irp.f#L1>`_
  Undocumented


`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L365>`_
  Undocumented


`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L318>`_
  Undocumented


`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L265>`_
  Undocumented


`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L380>`_
  Undocumented


`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L226>`_
  Undocumented


`power <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L310>`_
  Undocumented


`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
  Transposed arrays for pseudopotentials


`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
  Transposed arrays for pseudopotentials


`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L230>`_
  Transposed arrays for pseudopotentials


`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_
  Transposed arrays for pseudopotentials


`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L229>`_
  Transposed arrays for pseudopotentials


`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_
  Transposed arrays for pseudopotentials


`read_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L1>`_
  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals


`read_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L2>`_
  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals


`read_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L67>`_
  Read the 1-electron integrals into in A(m,n) from file 'filename'


`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
  Undocumented


`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
  Undocumented


`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
  Undocumented


`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
  Undocumented


`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
  Undocumented


`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
  Undocumented


`write_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L3>`_
  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals


`write_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L4>`_
  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals


`write_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L49>`_
  Write the 1-electron integrals stored in A(m,n) into file 'filename'