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Bug in Lowdin orthonormalization openMP
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@ -21,19 +21,19 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]/;">`_
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L172>`_
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Fock matrix on the MO basis
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]/;">`_
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
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Alpha Fock matrix in AO basis set
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L192>`_
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Fock matrix on the MO basis
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]/;">`_
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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@ -48,7 +48,7 @@ Documentation
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K = Fb - Fa
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.br
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`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
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`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
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Fock matrix on the MO basis.
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For open shells, the ROHF Fock Matrix is
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.br
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@ -63,49 +63,49 @@ Documentation
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K = Fb - Fa
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.br
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, HF_energy ]/;">`_
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
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Hartree-Fock energy
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]/;">`_
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46>`_
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Density matrix in the AO basis
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`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]/;">`_
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`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
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Alpha and Beta density matrix in the AO basis
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`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/&BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]/;">`_
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`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2>`_
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Alpha and Beta density matrix in the AO basis
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]/;">`_
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
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Diagonal Fock matrix in the MO basis
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]/;">`_
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
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Diagonal Fock matrix in the MO basis
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`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L/subroutine scf_iteration/;">`_
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`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1>`_
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Undocumented
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`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ logical, do_DIIS ]/;">`_
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`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41>`_
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If True, compute integrals on the fly
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`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ integer, n_it_scf_max]/;">`_
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`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22>`_
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Maximum number of SCF iterations
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`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ double precision,thresh_SCF ]/;">`_
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`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1>`_
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Threshold on the convergence of the Hartree Fock energy
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`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]/;">`_
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`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
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Energy of the reference bitmask used in Slater rules
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`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]/;">`_
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`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
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Energy of the reference bitmask used in Slater rules
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`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]/;">`_
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`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
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Energy of the reference bitmask used in Slater rules
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`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]/;">`_
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`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
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Energy of the reference bitmask used in Slater rules
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`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]/;">`_
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`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
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Energy of the reference bitmask used in Slater rules
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@ -23,7 +23,8 @@ Documentation
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.. NEEDED_MODULES file.
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`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
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None
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Undocumented
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`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
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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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@ -34,6 +35,7 @@ None
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supposed to be the Identity
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`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
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None
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Undocumented
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@ -17,115 +17,223 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L/BEGIN_PROVIDER [ double precision, ao_mono_elec_integral,(ao_num_align,ao_num)]/;">`_
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`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L122>`_
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array of the mono electronic hamiltonian on the AOs basis
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: sum of the kinetic and nuclear electronic potential
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`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L/BEGIN_PROVIDER [ double precision, ao_overlap,(ao_num_align,ao_num) ]/;">`_
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`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L/BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ]/;">`_
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`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L65>`_
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Overlap between absolute value of atomic basis functions:
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:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
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`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_overlap_x,(ao_num_align,ao_num) ]/;">`_
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`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L2>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_overlap_y,(ao_num_align,ao_num) ]/;">`_
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`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L3>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_overlap_z,(ao_num_align,ao_num) ]/;">`_
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`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L4>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L/subroutine check_ortho/;">`_
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`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1>`_
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Undocumented
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`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L/subroutine do_print/;">`_
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`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L11>`_
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Undocumented
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`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L/&BEGIN_PROVIDER [ integer, n_pt_max_i_x]/;">`_
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`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L2>`_
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Undocumented
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`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L/BEGIN_PROVIDER [ integer, n_pt_max_integrals ]/;">`_
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`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L1>`_
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Undocumented
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`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L/BEGIN_PROVIDER [ double precision, ao_deriv2_x,(ao_num_align,ao_num) ]/;">`_
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`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L1>`_
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second derivatives matrix elements in the ao basis
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.. math::
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.br
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{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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`ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_deriv2_y,(ao_num_align,ao_num) ]/;">`_
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`ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L2>`_
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second derivatives matrix elements in the ao basis
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.. math::
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.br
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{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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`ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_deriv2_z,(ao_num_align,ao_num) ]/;">`_
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`ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L3>`_
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second derivatives matrix elements in the ao basis
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.. math::
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.br
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{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L/BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]/;">`_
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`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L126>`_
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array of the priminitve basis kinetic integrals
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\langle \chi_i |\hat{T}| \chi_j \rangle
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`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L/BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]/;">`_
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`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1>`_
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Undocumented
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`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L/BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]/;">`_
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`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L35>`_
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array of the mono electronic hamiltonian on the MOs basis
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: sum of the kinetic and nuclear electronic potential
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`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L/BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)]/;">`_
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`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_
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Undocumented
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`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L/subroutine orthonormalize_mos/;">`_
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`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
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Undocumented
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`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]/;">`_
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`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
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interaction nuclear electron
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out)/;">`_
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L157>`_
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Undocumented
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|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)/;">`_
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L285>`_
|
||||
Undocumented
|
||||
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)/;">`_
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L357>`_
|
||||
Undocumented
|
||||
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/double precision function int_gaus_pol(alpha,n)/;">`_
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L428>`_
|
||||
Undocumented
|
||||
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)/;">`_
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_
|
||||
Undocumented
|
||||
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta)/;">`_
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L409>`_
|
||||
Undocumented
|
||||
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/double precision function V_phi(n,m)/;">`_
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473>`_
|
||||
Undocumented
|
||||
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/double precision function V_r(n,alpha)/;">`_
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L457>`_
|
||||
Undocumented
|
||||
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/double precision function V_theta(n,m)/;">`_
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L486>`_
|
||||
Undocumented
|
||||
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L/double precision function Wallis(n)/;">`_
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L502>`_
|
||||
Undocumented
|
||||
|
||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L/BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]/;">`_
|
||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L/subroutine save_ortho_mos/;">`_
|
||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`ao_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L148>`_
|
||||
array of the integrals of AO_i * d/dx AO_j
|
||||
array of the integrals of AO_i * d/dy AO_j
|
||||
array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
`ao_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L149>`_
|
||||
array of the integrals of AO_i * d/dx AO_j
|
||||
array of the integrals of AO_i * d/dy AO_j
|
||||
array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
`ao_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L150>`_
|
||||
array of the integrals of AO_i * d/dx AO_j
|
||||
array of the integrals of AO_i * d/dy AO_j
|
||||
array of the integrals of AO_i * d/dz AO_j
|
||||
|
||||
`ao_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L75>`_
|
||||
array of the integrals of AO_i * x AO_j
|
||||
array of the integrals of AO_i * y AO_j
|
||||
array of the integrals of AO_i * z AO_j
|
||||
|
||||
`ao_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L76>`_
|
||||
array of the integrals of AO_i * x AO_j
|
||||
array of the integrals of AO_i * y AO_j
|
||||
array of the integrals of AO_i * z AO_j
|
||||
|
||||
`ao_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L77>`_
|
||||
array of the integrals of AO_i * x AO_j
|
||||
array of the integrals of AO_i * y AO_j
|
||||
array of the integrals of AO_i * z AO_j
|
||||
|
||||
`ao_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L1>`_
|
||||
array of the integrals of AO_i * x^2 AO_j
|
||||
array of the integrals of AO_i * y^2 AO_j
|
||||
array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
`ao_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L2>`_
|
||||
array of the integrals of AO_i * x^2 AO_j
|
||||
array of the integrals of AO_i * y^2 AO_j
|
||||
array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
`ao_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L3>`_
|
||||
array of the integrals of AO_i * x^2 AO_j
|
||||
array of the integrals of AO_i * y^2 AO_j
|
||||
array of the integrals of AO_i * z^2 AO_j
|
||||
|
||||
`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L359>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L318>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L265>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L374>`_
|
||||
Undocumented
|
||||
|
||||
`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L226>`_
|
||||
Undocumented
|
||||
|
||||
`power <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L310>`_
|
||||
Undocumented
|
||||
|
||||
`mo_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L69>`_
|
||||
array of the integrals of MO_i * d/dx MO_j
|
||||
array of the integrals of MO_i * d/dy MO_j
|
||||
array of the integrals of MO_i * d/dz MO_j
|
||||
|
||||
`mo_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L70>`_
|
||||
array of the integrals of MO_i * d/dx MO_j
|
||||
array of the integrals of MO_i * d/dy MO_j
|
||||
array of the integrals of MO_i * d/dz MO_j
|
||||
|
||||
`mo_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L71>`_
|
||||
array of the integrals of MO_i * d/dx MO_j
|
||||
array of the integrals of MO_i * d/dy MO_j
|
||||
array of the integrals of MO_i * d/dz MO_j
|
||||
|
||||
`mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L1>`_
|
||||
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
|
||||
|
||||
`mo_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L2>`_
|
||||
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
|
||||
|
||||
`mo_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L3>`_
|
||||
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
|
||||
|
||||
`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L36>`_
|
||||
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
|
||||
|
||||
`mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L37>`_
|
||||
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
|
||||
|
||||
`mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L38>`_
|
||||
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
|
||||
|
||||
|
||||
|
||||
|
||||
@ -76,6 +76,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
|
||||
!$OMP END DO NOWAIT
|
||||
enddo
|
||||
|
||||
!$OMP BARRIER
|
||||
!$OMP DO
|
||||
do j=1,n
|
||||
do i=1,m
|
||||
|
||||
Loading…
Reference in New Issue
Block a user