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| subroutine, public | qs_mo_methods::make_basis_sm (vmatrix, ncol, matrix_s) |
| | returns an S-orthonormal basis v (v^T S v ==1)
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| subroutine, public | qs_mo_methods::make_basis_cholesky (vmatrix, ncol, ortho) |
| | return a set of S orthonormal vectors (C^T S C == 1) where the cholesky decomposed form of S is passed as an argument
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| subroutine, public | qs_mo_methods::make_basis_lowdin (vmatrix, ncol, matrix_s) |
| | return a set of S orthonormal vectors (C^T S C == 1) where a Loedwin transformation is applied to keep the rotated vectors as close as possible to the original ones
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| subroutine, public | qs_mo_methods::make_basis_simple (vmatrix, ncol) |
| | given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice, only for cases where S==1)
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| subroutine, public | qs_mo_methods::calculate_orthonormality (orthonormality, mo_array, matrix_s) |
| | ...
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| subroutine, public | qs_mo_methods::calculate_magnitude (mo_array, mo_mag_min, mo_mag_max) |
| | ...
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| subroutine, public | qs_mo_methods::make_mo_eig (mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env, hairy_probes, probe) |
| | Calculate KS eigenvalues starting from OF MOS.
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| subroutine, public | qs_mo_methods::calculate_orbital_fock_elements (orbitals, ks_matrix, orbital_energies, max_offdiag) |
| | Orbital energies <phi_i|F|phi_i> of a set of orbitals and the largest off-diagonal Fock matrix element max_{i/=j} |<phi_i|F|phi_j>| within the set. Unlike calculate_subspace_eigenvalues, the orbitals are not rotated and the energies belong to the given orbitals. The orbitals are canonical if the off-diagonal elements vanish.
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| subroutine, public | qs_mo_methods::make_mo_set_canonical (mo_set, ks_matrix, eps_canonical, rotated, max_offdiag, mo_derivs) |
| | Rotates the orbitals of an MO set into canonical orbitals (eigenvectors of the Fock matrix in the space of the orbitals), separately within the occupied and within the unoccupied orbitals, so that the occupied space (the determinant) is unchanged. The orbitals are rotated in place: the eigenvalues, the DBCSR copy of the coefficients (if used) and the orbital derivatives (if given) are rotated consistently, C' = C U and D' = D U. Nothing is done if the orbitals are already canonical, i.e. if no off-diagonal Fock matrix element exceeds eps_canonical; orbitals of a converged diagonalization SCF are therefore never changed. Requires integer occupations (0 or the maximum occupation); fractionally occupied orbitals and ROKS orbitals must not be mixed this way.
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1.15.0