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https://github.com/LCPQ/quantum_package
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283 lines
4.3 KiB
ReStructuredText
283 lines
4.3 KiB
ReStructuredText
.. _mo_basis:
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.. program:: mo_basis
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.. default-role:: option
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========
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MO_Basis
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========
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Molecular orbitals are expressed as
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.. math::
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\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
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where :math:`\chi_k` are *normalized* atomic basis functions.
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The current set of |MOs| has a label `mo_label`.
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When the orbitals are modified, the label should also be updated to keep
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everything consistent.
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When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database
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is copied in the :file:`save` directory, named by the current `mo_label`. All
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this is done with the script named :file:`save_current_mos.sh` in the
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:file:`$QP_ROOT/scripts` directory.
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EZFIO parameters
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----------------
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.. option:: mo_tot_num
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Total number of |MOs|
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.. option:: mo_coef
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Coefficient of the i-th |AO| on the j-th |MO|
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.. option:: mo_label
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Label characterizing the MOS (Local, Canonical, Natural, *etc*)
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.. option:: mo_occ
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|MO| occupation numbers
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.. option:: mo_class
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[ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
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.. option:: ao_md5
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MD5 checksum characterizing the |AO| basis set.
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Providers
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---------
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.. c:var:: mo_coef
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.. code:: text
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double precision, allocatable :: mo_coef (ao_num,mo_tot_num)
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File: :file:`mos.irp.f`
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Molecular orbital coefficients on AO basis set mo_coef(i,j) = coefficient of the ith ao on the jth mo mo_label : Label characterizing the MOS (local, canonical, natural, etc)
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.. c:var:: mo_coef_in_ao_ortho_basis
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.. code:: text
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double precision, allocatable :: mo_coef_in_ao_ortho_basis (ao_num,mo_tot_num)
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File: :file:`mos.irp.f`
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MO coefficients in orthogonalized AO basis
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C^(-1).C_mo
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.. c:var:: mo_coef_transp
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.. code:: text
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double precision, allocatable :: mo_coef_transp (mo_tot_num,ao_num)
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File: :file:`mos.irp.f`
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Molecular orbital coefficients on AO basis set
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.. c:var:: mo_label
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.. code:: text
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character*(64) :: mo_label
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File: :file:`mos.irp.f`
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Molecular orbital coefficients on AO basis set mo_coef(i,j) = coefficient of the ith ao on the jth mo mo_label : Label characterizing the MOS (local, canonical, natural, etc)
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.. c:var:: mo_num
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.. code:: text
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integer :: mo_num
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File: :file:`mos.irp.f`
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mo_tot_num without the highest deleted MOs
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.. c:var:: mo_occ
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.. code:: text
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double precision, allocatable :: mo_occ (mo_tot_num)
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File: :file:`mos.irp.f`
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MO occupation numbers
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.. c:var:: mo_tot_num
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.. code:: text
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integer :: mo_tot_num
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File: :file:`mos.irp.f`
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Number of MOs
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Subroutines / functions
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-----------------------
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.. c:function:: ao_ortho_cano_to_ao
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.. code:: text
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subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
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File: :file:`mos.irp.f`
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Transform A from the AO basis to the orthogonal AO basis
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C^(-1).A_ao.Ct^(-1)
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.. c:function:: ao_to_mo
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.. code:: text
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subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
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File: :file:`mos.irp.f`
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Transform A from the AO basis to the MO basis
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Ct.A_ao.C
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.. c:function:: mix_mo_jk
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.. code:: text
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subroutine mix_mo_jk(j,k)
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File: :file:`mos.irp.f`
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Rotates the jth MO with the kth MO to give two new MO's that are
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'+' = 1/sqrt(2) (|j> + |k>)
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'-' = 1/sqrt(2) (|j> - |k>)
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by convention, the '+' MO is in the lower index (min(j,k)) by convention, the '-' MO is in the larger index (max(j,k))
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.. c:function:: mo_as_eigvectors_of_mo_matrix
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.. code:: text
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subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
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File: :file:`utils.irp.f`
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.. c:function:: mo_as_svd_vectors_of_mo_matrix
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.. code:: text
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subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
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File: :file:`utils.irp.f`
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.. c:function:: mo_as_svd_vectors_of_mo_matrix_eig
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.. code:: text
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subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
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File: :file:`utils.irp.f`
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.. c:function:: save_mos
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.. code:: text
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subroutine save_mos
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File: :file:`utils.irp.f`
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.. c:function:: save_mos_truncated
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.. code:: text
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subroutine save_mos_truncated(n)
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File: :file:`utils.irp.f`
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