diff --git a/src/Hartree_Fock/README.rst b/src/Hartree_Fock/README.rst index f6b194b8..bd52e526 100644 --- a/src/Hartree_Fock/README.rst +++ b/src/Hartree_Fock/README.rst @@ -21,19 +21,19 @@ Documentation .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -`fock_matrix_alpha_ao `_ +`fock_matrix_alpha_ao `_ Alpha Fock matrix in AO basis set -`fock_matrix_alpha_mo `_ +`fock_matrix_alpha_mo `_ Fock matrix on the MO basis -`fock_matrix_beta_ao `_ +`fock_matrix_beta_ao `_ Alpha Fock matrix in AO basis set -`fock_matrix_beta_mo `_ +`fock_matrix_beta_mo `_ Fock matrix on the MO basis -`fock_matrix_diag_mo `_ +`fock_matrix_diag_mo `_ Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is .br @@ -48,7 +48,7 @@ Documentation K = Fb - Fa .br -`fock_matrix_mo `_ +`fock_matrix_mo `_ Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is .br @@ -63,49 +63,49 @@ Documentation K = Fb - Fa .br -`hf_energy `_ +`hf_energy `_ Hartree-Fock energy -`hf_density_matrix_ao `_ +`hf_density_matrix_ao `_ Density matrix in the AO basis -`hf_density_matrix_ao_alpha `_ +`hf_density_matrix_ao_alpha `_ Alpha and Beta density matrix in the AO basis -`hf_density_matrix_ao_beta `_ +`hf_density_matrix_ao_beta `_ Alpha and Beta density matrix in the AO basis -`diagonal_fock_matrix_mo `_ +`diagonal_fock_matrix_mo `_ Diagonal Fock matrix in the MO basis -`eigenvectors_fock_matrix_mo `_ +`eigenvectors_fock_matrix_mo `_ Diagonal Fock matrix in the MO basis -`scf_iteration `_ +`scf_iteration `_ Undocumented -`do_diis `_ +`do_diis `_ If True, compute integrals on the fly -`n_it_scf_max `_ +`n_it_scf_max `_ Maximum number of SCF iterations -`thresh_scf `_ +`thresh_scf `_ Threshold on the convergence of the Hartree Fock energy -`bi_elec_ref_bitmask_energy `_ +`bi_elec_ref_bitmask_energy `_ Energy of the reference bitmask used in Slater rules -`kinetic_ref_bitmask_energy `_ +`kinetic_ref_bitmask_energy `_ Energy of the reference bitmask used in Slater rules -`mono_elec_ref_bitmask_energy `_ +`mono_elec_ref_bitmask_energy `_ Energy of the reference bitmask used in Slater rules -`nucl_elec_ref_bitmask_energy `_ +`nucl_elec_ref_bitmask_energy `_ Energy of the reference bitmask used in Slater rules -`ref_bitmask_energy `_ +`ref_bitmask_energy `_ Energy of the reference bitmask used in Slater rules diff --git a/src/MOGuess/README.rst b/src/MOGuess/README.rst index d23ebe86..d8e72641 100644 --- a/src/MOGuess/README.rst +++ b/src/MOGuess/README.rst @@ -23,7 +23,8 @@ Documentation .. NEEDED_MODULES file. `h_core_guess `_ -None + Undocumented + `ao_ortho_lowdin_coef `_ matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos @@ -34,6 +35,7 @@ None supposed to be the Identity `ao_ortho_lowdin_nucl_elec_integral `_ -None + Undocumented + diff --git a/src/MonoInts/README.rst b/src/MonoInts/README.rst index e36763d9..052e2053 100644 --- a/src/MonoInts/README.rst +++ b/src/MonoInts/README.rst @@ -17,115 +17,223 @@ Documentation .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -`ao_mono_elec_integral `_ +`ao_mono_elec_integral `_ array of the mono electronic hamiltonian on the AOs basis : sum of the kinetic and nuclear electronic potential -`ao_overlap `_ +`ao_overlap `_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` -`ao_overlap_abs `_ +`ao_overlap_abs `_ Overlap between absolute value of atomic basis functions: :math:`\int |\chi_i(r)| |\chi_j(r)| dr)` -`ao_overlap_x `_ +`ao_overlap_x `_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` -`ao_overlap_y `_ +`ao_overlap_y `_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` -`ao_overlap_z `_ +`ao_overlap_z `_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` -`check_ortho `_ +`check_ortho `_ Undocumented -`do_print `_ +`do_print `_ Undocumented -`n_pt_max_i_x `_ +`n_pt_max_i_x `_ Undocumented -`n_pt_max_integrals `_ +`n_pt_max_integrals `_ Undocumented -`ao_deriv2_x `_ +`ao_deriv2_x `_ second derivatives matrix elements in the ao basis .. math:: .br {\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 `_ +`ao_deriv2_y `_ second derivatives matrix elements in the ao basis .. math:: .br {\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 `_ +`ao_deriv2_z `_ second derivatives matrix elements in the ao basis .. math:: .br {\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 `_ +`ao_kinetic_integral `_ array of the priminitve basis kinetic integrals \langle \chi_i |\hat{T}| \chi_j \rangle -`mo_kinetic_integral `_ +`mo_kinetic_integral `_ Undocumented -`mo_mono_elec_integral `_ +`mo_mono_elec_integral `_ array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential -`mo_overlap `_ +`mo_overlap `_ Undocumented -`orthonormalize_mos `_ +`orthonormalize_mos `_ Undocumented -`ao_nucl_elec_integral `_ +`ao_nucl_elec_integral `_ interaction nuclear electron -`give_polynom_mult_center_mono_elec `_ +`give_polynom_mult_center_mono_elec `_ Undocumented -`i_x1_pol_mult_mono_elec `_ +`i_x1_pol_mult_mono_elec `_ Undocumented -`i_x2_pol_mult_mono_elec `_ +`i_x2_pol_mult_mono_elec `_ Undocumented -`int_gaus_pol `_ +`int_gaus_pol `_ Undocumented -`nai_pol_mult `_ +`nai_pol_mult `_ Undocumented -`v_e_n `_ +`v_e_n `_ Undocumented -`v_phi `_ +`v_phi `_ Undocumented -`v_r `_ +`v_r `_ Undocumented -`v_theta `_ +`v_theta `_ Undocumented -`wallis `_ +`wallis `_ Undocumented -`mo_nucl_elec_integral `_ +`mo_nucl_elec_integral `_ Undocumented -`save_ortho_mos `_ +`save_ortho_mos `_ Undocumented +`ao_deriv_1_x `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + Undocumented + +`overlap_bourrin_dipole `_ + Undocumented + +`overlap_bourrin_spread `_ + Undocumented + +`overlap_bourrin_x `_ + Undocumented + +`overlap_bourrin_x_abs `_ + Undocumented + +`power `_ + Undocumented + +`mo_deriv_1_x `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 + diff --git a/src/Utils/LinearAlgebra.irp.f b/src/Utils/LinearAlgebra.irp.f index 0e47233c..22ca38a8 100644 --- a/src/Utils/LinearAlgebra.irp.f +++ b/src/Utils/LinearAlgebra.irp.f @@ -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