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302 lines
6.5 KiB
ReStructuredText
302 lines
6.5 KiB
ReStructuredText
.. _mo_one_e_ints:
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.. program:: mo_one_e_ints
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.. default-role:: option
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==================
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mo_one_e_integrals
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==================
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All the one-electron integrals in |MO| basis are defined here.
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The most important providers for usual quantum-chemistry calculation are:
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* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
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* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
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* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
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Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
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EZFIO parameters
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----------------
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.. option:: mo_integrals_e_n
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Nucleus-electron integrals in |MO| basis set
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.. option:: io_mo_integrals_e_n
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Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
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Default: None
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.. option:: mo_integrals_kinetic
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Kinetic energy integrals in |MO| basis set
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.. option:: io_mo_integrals_kinetic
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Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
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Default: None
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.. option:: mo_integrals_pseudo
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Pseudopotential integrals in |MO| basis set
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.. option:: io_mo_integrals_pseudo
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Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
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Default: None
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.. option:: mo_one_e_integrals
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One-electron integrals in |MO| basis set
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.. option:: io_mo_one_e_integrals
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Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
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Default: None
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Providers
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---------
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.. c:var:: mo_dipole_x
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.. code:: text
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double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
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double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
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double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
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File: :file:`spread_dipole_mo.irp.f`
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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
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.. c:var:: mo_dipole_y
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.. code:: text
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double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
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double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
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double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
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File: :file:`spread_dipole_mo.irp.f`
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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
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.. c:var:: mo_dipole_z
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.. code:: text
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double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
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double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
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double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
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File: :file:`spread_dipole_mo.irp.f`
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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
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.. c:var:: mo_integrals_n_e
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.. code:: text
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double precision, allocatable :: mo_integrals_n_e (mo_num,mo_num)
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File: :file:`pot_mo_ints.irp.f`
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Nucleus-electron interaction on the |MO| basis
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.. c:var:: mo_integrals_n_e_per_atom
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.. code:: text
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double precision, allocatable :: mo_integrals_n_e_per_atom (mo_num,mo_num,nucl_num)
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File: :file:`pot_mo_ints.irp.f`
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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.
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.. c:var:: mo_kinetic_integrals
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.. code:: text
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double precision, allocatable :: mo_kinetic_integrals (mo_num,mo_num)
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File: :file:`kin_mo_ints.irp.f`
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Kinetic energy integrals in the MO basis
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.. c:var:: mo_one_e_integrals
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.. code:: text
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double precision, allocatable :: mo_one_e_integrals (mo_num,mo_num)
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File: :file:`mo_one_e_ints.irp.f`
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array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
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.. c:var:: mo_overlap
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.. code:: text
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double precision, allocatable :: mo_overlap (mo_num,mo_num)
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File: :file:`mo_overlap.irp.f`
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Provider to check that the MOs are indeed orthonormal.
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.. c:var:: mo_pseudo_integrals
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.. code:: text
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double precision, allocatable :: mo_pseudo_integrals (mo_num,mo_num)
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File: :file:`pot_mo_pseudo_ints.irp.f`
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Pseudopotential integrals in |MO| basis
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.. c:var:: mo_spread_x
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.. code:: text
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double precision, allocatable :: mo_spread_x (mo_num,mo_num)
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double precision, allocatable :: mo_spread_y (mo_num,mo_num)
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double precision, allocatable :: mo_spread_z (mo_num,mo_num)
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File: :file:`spread_dipole_mo.irp.f`
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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
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.. c:var:: mo_spread_y
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.. code:: text
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double precision, allocatable :: mo_spread_x (mo_num,mo_num)
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double precision, allocatable :: mo_spread_y (mo_num,mo_num)
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double precision, allocatable :: mo_spread_z (mo_num,mo_num)
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File: :file:`spread_dipole_mo.irp.f`
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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
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.. c:var:: mo_spread_z
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.. code:: text
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double precision, allocatable :: mo_spread_x (mo_num,mo_num)
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double precision, allocatable :: mo_spread_y (mo_num,mo_num)
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double precision, allocatable :: mo_spread_z (mo_num,mo_num)
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File: :file:`spread_dipole_mo.irp.f`
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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
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.. c:var:: s_mo_coef
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.. code:: text
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double precision, allocatable :: s_mo_coef (ao_num,mo_num)
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File: :file:`ao_to_mo.irp.f`
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Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
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Subroutines / functions
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-----------------------
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.. c:function:: mo_to_ao
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.. code:: text
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subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
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File: :file:`ao_to_mo.irp.f`
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Transform A from the MO basis to the AO basis
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:math:`(S.C).A_{mo}.(S.C)^\dagger`
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.. c:function:: mo_to_ao_no_overlap
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.. code:: text
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subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
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File: :file:`ao_to_mo.irp.f`
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:math:`C.A_{mo}.C^\dagger`
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.. c:function:: orthonormalize_mos
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.. code:: text
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subroutine orthonormalize_mos
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File: :file:`orthonormalize.irp.f`
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