mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-16 14:38:29 +02:00
![Anthony Scemama](/assets/img/avatar_default.png)
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
572 lines
11 KiB
ReStructuredText
572 lines
11 KiB
ReStructuredText
.. _module_mo_one_e_ints:
|
|
|
|
.. program:: mo_one_e_ints
|
|
|
|
.. default-role:: option
|
|
|
|
==================
|
|
mo_one_e_integrals
|
|
==================
|
|
|
|
All the one-electron integrals in |MO| basis are defined here.
|
|
|
|
The most important providers for usual quantum-chemistry calculation are:
|
|
|
|
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
|
|
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
|
|
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
|
|
|
|
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: mo_integrals_e_n
|
|
|
|
Nucleus-electron integrals in |MO| basis set
|
|
|
|
|
|
.. option:: io_mo_integrals_e_n
|
|
|
|
Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
|
|
|
|
Default: None
|
|
|
|
.. option:: mo_integrals_kinetic
|
|
|
|
Kinetic energy integrals in |MO| basis set
|
|
|
|
|
|
.. option:: io_mo_integrals_kinetic
|
|
|
|
Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
|
|
|
|
Default: None
|
|
|
|
.. option:: mo_integrals_pseudo
|
|
|
|
Pseudopotential integrals in |MO| basis set
|
|
|
|
|
|
.. option:: io_mo_integrals_pseudo
|
|
|
|
Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
|
|
|
|
Default: None
|
|
|
|
.. option:: mo_one_e_integrals
|
|
|
|
One-electron integrals in |MO| basis set
|
|
|
|
|
|
.. option:: io_mo_one_e_integrals
|
|
|
|
Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
|
|
|
|
Default: None
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: mo_dipole_x
|
|
|
|
|
|
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
|
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
|
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
|
|
|
|
|
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
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_dipole_x`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: mo_dipole_y
|
|
|
|
|
|
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
|
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
|
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
|
|
|
|
|
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
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_dipole_x`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: mo_dipole_z
|
|
|
|
|
|
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
|
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
|
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
|
|
|
|
|
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
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_dipole_x`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: mo_integrals_n_e
|
|
|
|
|
|
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_integrals_n_e (mo_num,mo_num)
|
|
|
|
|
|
Nucleus-electron interaction on the |MO| basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_n_e`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`read_mo_integrals_e_n`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_one_e_integrals`
|
|
* :c:data:`ref_bitmask_energy`
|
|
|
|
|
|
.. c:var:: mo_integrals_n_e_per_atom
|
|
|
|
|
|
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_integrals_n_e_per_atom (mo_num,mo_num,nucl_num)
|
|
|
|
|
|
mo_integrals_n_e_per_atom(i,j,k) =
|
|
:math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` .
|
|
where R_k is the coordinate of the k-th nucleus.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_n_e_per_atom`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`nucl_num`
|
|
|
|
|
|
|
|
.. c:var:: mo_kinetic_integrals
|
|
|
|
|
|
File : :file:`mo_one_e_ints/kin_mo_ints.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_kinetic_integrals (mo_num,mo_num)
|
|
|
|
|
|
Kinetic energy integrals in the MO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_kinetic_integrals`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`read_mo_integrals_kinetic`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_one_e_integrals`
|
|
* :c:data:`ref_bitmask_energy`
|
|
|
|
|
|
.. c:var:: mo_one_e_integrals
|
|
|
|
|
|
File : :file:`mo_one_e_ints/mo_one_e_ints.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_one_e_integrals (mo_num,mo_num)
|
|
|
|
|
|
array of the one-electron Hamiltonian on the |MO| basis :
|
|
sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`do_pseudo`
|
|
* :c:data:`mo_integrals_n_e`
|
|
* :c:data:`mo_kinetic_integrals`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_pseudo_integrals`
|
|
* :c:data:`read_mo_one_e_integrals`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`core_energy`
|
|
* :c:data:`core_energy_erf`
|
|
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
|
* :c:data:`psi_energy_h_core`
|
|
* :c:data:`ref_bitmask_energy`
|
|
|
|
|
|
.. c:var:: mo_overlap
|
|
|
|
|
|
File : :file:`mo_one_e_ints/mo_overlap.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_overlap (mo_num,mo_num)
|
|
|
|
|
|
Provider to check that the MOs are indeed orthonormal.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: mo_pseudo_integrals
|
|
|
|
|
|
File : :file:`mo_one_e_ints/pot_mo_pseudo_ints.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_pseudo_integrals (mo_num,mo_num)
|
|
|
|
|
|
Pseudopotential integrals in |MO| basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_pseudo_integrals`
|
|
* :c:data:`do_pseudo`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`read_mo_integrals_pseudo`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_one_e_integrals`
|
|
|
|
|
|
.. c:var:: mo_spread_x
|
|
|
|
|
|
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
|
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
|
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
|
|
|
|
|
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
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_spread_x`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: mo_spread_y
|
|
|
|
|
|
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
|
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
|
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
|
|
|
|
|
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
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_spread_x`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: mo_spread_z
|
|
|
|
|
|
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
|
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
|
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
|
|
|
|
|
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
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_spread_x`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: s_mo_coef
|
|
|
|
|
|
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: s_mo_coef (ao_num,mo_num)
|
|
|
|
|
|
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao`
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: mo_to_ao:
|
|
|
|
|
|
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
|
|
|
|
|
|
Transform A from the MO basis to the AO basis
|
|
|
|
$(S.C).A_{mo}.(S.C)^\dagger$
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`s_mo_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`dgemm`
|
|
|
|
|
|
.. c:function:: mo_to_ao_no_overlap:
|
|
|
|
|
|
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
|
|
|
|
|
|
$C.A_{mo}.C^\dagger$
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_coef`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`dgemm`
|
|
|
|
|
|
.. c:function:: orthonormalize_mos:
|
|
|
|
|
|
File : :file:`mo_one_e_ints/orthonormalize.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine orthonormalize_mos
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_label`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_overlap`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_coef`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`save_ortho_mos`
|
|
* :c:func:`scf`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ortho_lowdin`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_label`
|
|
|