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https://github.com/LCPQ/quantum_package
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385 lines
6.0 KiB
ReStructuredText
385 lines
6.0 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_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_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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mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
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mo_label : Label characterizing the MOS (local, canonical, natural, etc)
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.. c:var:: mo_coef_begin_iteration
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.. code:: text
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double precision, allocatable :: mo_coef_begin_iteration (ao_num,mo_num)
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File: :file:`track_orb.irp.f`
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Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
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Usefull to track some orbitals
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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_num)
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File: :file:`mos.irp.f`
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|MO| coefficients in orthogonalized |AO| basis
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:math:`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_num,ao_num)
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File: :file:`mos.irp.f`
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|MO| 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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|MO| coefficients on |AO| basis set
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mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO|
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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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Number of 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_num)
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File: :file:`mos.irp.f`
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|MO| occupation numbers
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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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:math:`C^{-1}.A_{ao}.C^{\dagger-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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:math:`C^\dagger.A_{ao}.C`
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.. c:function:: give_all_mos_and_grad_and_lapl_at_r
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.. code:: text
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subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
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File: :file:`mos_in_r.irp.f`
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.. c:function:: give_all_mos_and_grad_at_r
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.. code:: text
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subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
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File: :file:`mos_in_r.irp.f`
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.. c:function:: give_all_mos_at_r
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.. code:: text
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subroutine give_all_mos_at_r(r,mos_array)
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File: :file:`mos_in_r.irp.f`
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.. c:function:: initialize_mo_coef_begin_iteration
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.. code:: text
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subroutine initialize_mo_coef_begin_iteration
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File: :file:`track_orb.irp.f`
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Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
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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 j-th |MO| with the k-th |MO| to give two new |MOs| that are
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* :math:`+ = \frac{1}{\sqrt{2}} (|j\rangle + |k\rangle)`
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* :math:`- = \frac{1}{\sqrt{2}} (|j\rangle - |k\rangle)`
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by convention, the '+' |MO| is in the lowest index (min(j,k)) by convention, the '-' |MO| is in the highest 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:: reorder_active_orb
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.. code:: text
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subroutine reorder_active_orb
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File: :file:`track_orb.irp.f`
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routines that takes the current :c:data:`mo_coef` and reorder the active orbitals (see :c:data:`list_act` and :c:data:`n_act_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
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.. c:function:: reorder_core_orb
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.. code:: text
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subroutine reorder_core_orb
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File: :file:`track_orb.irp.f`
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routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
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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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