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Code Issues Releases Wiki Activity

Bug in Lowdin orthonormalization openMP

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This commit is contained in:
Anthony Scemama 2014-05-21 18:35:14 +02:00
parent d09b56c60e
commit 62811d792b
4 changed files with 165 additions and 54 deletions
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42
src/Hartree_Fock/README.rst
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@ -21,19 +21,19 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`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) ]/;">`_ `fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`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) ]/;">`_ `fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L172>`_
Fock matrix on the MO basis Fock matrix on the MO basis
`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) ]/;">`_ `fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
Alpha Fock matrix in AO basis set Alpha Fock matrix in AO basis set
`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) ]/;">`_ `fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L192>`_
Fock matrix on the MO basis Fock matrix on the MO basis
`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)]/;">`_ `fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
Fock matrix on the MO basis. Fock matrix on the MO basis.
For open shells, the ROHF Fock Matrix is For open shells, the ROHF Fock Matrix is
.br .br
@ -48,7 +48,7 @@ Documentation
K = Fb - Fa K = Fb - Fa
.br .br
`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) ]/;">`_ `fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
Fock matrix on the MO basis. Fock matrix on the MO basis.
For open shells, the ROHF Fock Matrix is For open shells, the ROHF Fock Matrix is
.br .br
@ -63,49 +63,49 @@ Documentation
K = Fb - Fa K = Fb - Fa
.br .br
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, HF_energy ]/;">`_ `hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
Hartree-Fock energy Hartree-Fock energy
`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) ]/;">`_ `hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46>`_
Density matrix in the AO basis Density matrix in the AO basis
`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) ]/;">`_ `hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
Alpha and Beta density matrix in the AO basis Alpha and Beta density matrix in the AO basis
`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) ]/;">`_ `hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2>`_
Alpha and Beta density matrix in the AO basis Alpha and Beta density matrix in the AO basis
`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) ]/;">`_ `diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
Diagonal Fock matrix in the MO basis Diagonal Fock matrix in the MO basis
`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) ]/;">`_ `eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
Diagonal Fock matrix in the MO basis Diagonal Fock matrix in the MO basis
`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L/subroutine scf_iteration/;">`_ `scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1>`_
Undocumented Undocumented
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ logical, do_DIIS ]/;">`_ `do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41>`_
If True, compute integrals on the fly If True, compute integrals on the fly
`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]/;">`_ `n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22>`_
Maximum number of SCF iterations Maximum number of SCF iterations
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ double precision,thresh_SCF ]/;">`_ `thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1>`_
Threshold on the convergence of the Hartree Fock energy Threshold on the convergence of the Hartree Fock energy
`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 ]/;">`_ `bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`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 ]/;">`_ `kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`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 ]/;">`_ `mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`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 ]/;">`_ `nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules
`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 ]/;">`_ `ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
Energy of the reference bitmask used in Slater rules Energy of the reference bitmask used in Slater rules

6
src/MOGuess/README.rst
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@ -23,7 +23,8 @@ Documentation
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_ `h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
None Undocumented
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_ `ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
matrix of the coefficients of the mos generated by the matrix of the coefficients of the mos generated by the
orthonormalization by the S^{-1/2} canonical transformation of the aos orthonormalization by the S^{-1/2} canonical transformation of the aos
@ -34,6 +35,7 @@ None
supposed to be the Identity supposed to be the Identity
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_ `ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
None Undocumented

170
src/MonoInts/README.rst
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@ -17,115 +17,223 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`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)]/;">`_ `ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L122>`_
array of the mono electronic hamiltonian on the AOs basis array of the mono electronic hamiltonian on the AOs basis
: sum of the kinetic and nuclear electronic potential : sum of the kinetic and nuclear electronic potential
`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) ]/;">`_ `ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_
Overlap between atomic basis functions: Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)` :math:`\int \chi_i(r) \chi_j(r) dr)`
`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) ]/;">`_ `ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L65>`_
Overlap between absolute value of atomic basis functions: Overlap between absolute value of atomic basis functions:
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)` :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
`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) ]/;">`_ `ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L2>`_
Overlap between atomic basis functions: Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)` :math:`\int \chi_i(r) \chi_j(r) dr)`
`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) ]/;">`_ `ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L3>`_
Overlap between atomic basis functions: Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)` :math:`\int \chi_i(r) \chi_j(r) dr)`
`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) ]/;">`_ `ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L4>`_
Overlap between atomic basis functions: Overlap between atomic basis functions:
:math:`\int \chi_i(r) \chi_j(r) dr)` :math:`\int \chi_i(r) \chi_j(r) dr)`
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L/subroutine check_ortho/;">`_ `check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1>`_
Undocumented Undocumented
`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L/subroutine do_print/;">`_ `do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L11>`_
Undocumented Undocumented
`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]/;">`_ `n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L2>`_
Undocumented Undocumented
`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 ]/;">`_ `n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L1>`_
Undocumented Undocumented
`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) ]/;">`_ `ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L1>`_
second derivatives matrix elements in the ao basis second derivatives matrix elements in the ao basis
.. math:: .. math::
.br .br
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
`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) ]/;">`_ `ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L2>`_
second derivatives matrix elements in the ao basis second derivatives matrix elements in the ao basis
.. math:: .. math::
.br .br
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
`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) ]/;">`_ `ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L3>`_
second derivatives matrix elements in the ao basis second derivatives matrix elements in the ao basis
.. math:: .. math::
.br .br
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
`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)]/;">`_ `ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L126>`_
array of the priminitve basis kinetic integrals array of the priminitve basis kinetic integrals
\langle \chi_i |\hat{T}| \chi_j \rangle \langle \chi_i |\hat{T}| \chi_j \rangle
`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)]/;">`_ `mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1>`_
Undocumented Undocumented
`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)]/;">`_ `mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L35>`_
array of the mono electronic hamiltonian on the MOs basis array of the mono electronic hamiltonian on the MOs basis
: sum of the kinetic and nuclear electronic potential : sum of the kinetic and nuclear electronic potential
`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)]/;">`_ `mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_
Undocumented Undocumented
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L/subroutine orthonormalize_mos/;">`_ `orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
Undocumented Undocumented
`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)]/;">`_ `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
interaction nuclear electron interaction nuclear electron
`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)/;">`_ `give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L157>`_
Undocumented Undocumented
`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 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 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 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 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 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 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 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 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 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 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 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

1
src/Utils/LinearAlgebra.irp.f
View File

@ -76,6 +76,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP END DO NOWAIT !$OMP END DO NOWAIT
enddo enddo
!$OMP BARRIER
!$OMP DO !$OMP DO
do j=1,n do j=1,n
do i=1,m do i=1,m