mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 19:32:20 +01:00
8b22e38c9c
* 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
161 lines
2.6 KiB
ReStructuredText
161 lines
2.6 KiB
ReStructuredText
.. _module_mo_guess:
|
|
|
|
.. program:: mo_guess
|
|
|
|
.. default-role:: option
|
|
|
|
========
|
|
mo_guess
|
|
========
|
|
|
|
Guess for |MOs|.
|
|
|
|
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: ao_ortho_canonical_nucl_elec_integrals
|
|
|
|
|
|
File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_n_e`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_ortho_canonical_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: ao_ortho_lowdin_coef
|
|
|
|
|
|
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
|
|
|
|
|
|
matrix of the coefficients of the mos generated by the
|
|
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
|
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
|
|
* :c:data:`ao_ortho_lowdin_overlap`
|
|
|
|
|
|
.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
|
|
|
|
|
|
File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_n_e`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_ortho_lowdin_coef`
|
|
* :c:data:`mo_num`
|
|
|
|
|
|
|
|
.. c:var:: ao_ortho_lowdin_overlap
|
|
|
|
|
|
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
|
|
|
|
|
|
overlap matrix of the ao_ortho_lowdin
|
|
supposed to be the Identity
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_ortho_lowdin_coef`
|
|
* :c:data:`ao_overlap`
|
|
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: hcore_guess:
|
|
|
|
|
|
File : :file:`mo_guess/h_core_guess_routine.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine hcore_guess
|
|
|
|
|
|
Produce `H_core` MO orbital
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_label`
|
|
* :c:data:`mo_one_e_integrals`
|
|
* :c:data:`mo_coef`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
|
* :c:func:`save_mos`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_label`
|
|
|