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module | qs_mo_methods |
| collects routines that perform operations directly related to MOs
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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) More...
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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 More...
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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 More...
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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) More...
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subroutine, public | qs_mo_methods::calculate_orthonormality (orthonormality, mo_array, matrix_s) |
| ... More...
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subroutine, public | qs_mo_methods::calculate_magnitude (mo_array, mo_mag_min, mo_mag_max) |
| ... More...
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subroutine, public | qs_mo_methods::make_mo_eig (mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env) |
| Calculate KS eigenvalues starting from OF MOS. More...
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