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