qs_scf_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	qs_scf_methods::combine_ks_matrices

Modules
module	qs_scf_methods
	groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from qs_scf to reduce dependencies

Functions/Subroutines
subroutine, public	qs_scf_methods::scf_env_density_mixing (p_mix_new, mixing_store, rho_ao, para_env, iter_delta, iter_count, diis, invert)
	perform (if requested) a density mixing
subroutine, public	qs_scf_methods::eigensolver (matrix_ks_fm, mo_set, ortho, work, cholesky_method, do_level_shift, level_shift, matrix_u_fm, use_jacobi)
	Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues. ks will be modified.
subroutine, public	qs_scf_methods::eigensolver_dbcsr (matrix_ks, matrix_ks_fm, mo_set, ortho_dbcsr, ksbuf1, ksbuf2)
	...
subroutine, public	qs_scf_methods::eigensolver_symm (matrix_ks_fm, mo_set, ortho, work, do_level_shift, level_shift, matrix_u_fm, use_jacobi, jacobi_threshold, ortho_red, work_red, matrix_ks_fm_red, matrix_u_fm_red)
	...
subroutine, public	qs_scf_methods::eigensolver_simple (matrix_ks, mo_set, work, do_level_shift, level_shift, use_jacobi, jacobi_threshold)
	...
subroutine, public	qs_scf_methods::cp_sm_mix (m1, m2, p_mix, delta, para_env, m3)
	Perform a mixing of the given matrixes into the first matrix m1 = m2 + p_mix (m1-m2)