(git:0de0cc2)
qs_mo_methods.F File Reference

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Modules

module  qs_mo_methods
 collects routines that perform operations directly related to MOs
 

Functions/Subroutines

subroutine, public qs_mo_methods::make_basis_sm (vmatrix, ncol, matrix_s)
 returns an S-orthonormal basis v (v^T S v ==1) More...
 
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...
 
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...
 
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...
 
subroutine, public qs_mo_methods::calculate_orthonormality (orthonormality, mo_array, matrix_s)
 ... More...
 
subroutine, public qs_mo_methods::calculate_magnitude (mo_array, mo_mag_min, mo_mag_max)
 ... More...
 
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...