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* 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:
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.. program:: mo_guess
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.. default-role:: option
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========
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mo_guess
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========
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Guess for |MOs|.
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Providers
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---------
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.. c:var:: ao_ortho_canonical_nucl_elec_integrals
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File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_num`
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* :c:data:`ao_ortho_canonical_coef`
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* :c:data:`mo_num`
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.. c:var:: ao_ortho_lowdin_coef
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File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
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matrix of the coefficients of the mos generated by the
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orthonormalization by the S^{-1/2} canonical transformation of the aos
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ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_overlap`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
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* :c:data:`ao_ortho_lowdin_overlap`
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.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
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File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_n_e`
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* :c:data:`ao_num`
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* :c:data:`ao_ortho_lowdin_coef`
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* :c:data:`mo_num`
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.. c:var:: ao_ortho_lowdin_overlap
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File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
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overlap matrix of the ao_ortho_lowdin
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supposed to be the Identity
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`ao_ortho_lowdin_coef`
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* :c:data:`ao_overlap`
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Subroutines / functions
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-----------------------
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.. c:function:: hcore_guess:
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File : :file:`mo_guess/h_core_guess_routine.irp.f`
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.. code:: fortran
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subroutine hcore_guess
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Produce `H_core` MO orbital
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_label`
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* :c:data:`mo_one_e_integrals`
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* :c:data:`mo_coef`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`mo_as_eigvectors_of_mo_matrix`
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* :c:func:`save_mos`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`mo_coef`
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* :c:data:`mo_label`
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