Public Member Functions
subroutine	calculate_w_matrix_1 (mo_set, w_matrix)
	Calculate the W matrix from the MO eigenvectors, MO eigenvalues, and the MO occupation numbers. Only works if they are eigenstates.

subroutine	calculate_w_matrix_roks (mo_set, matrix_ks, matrix_p, matrix_w)
	Calculate the energy-weighted density matrix W if ROKS is active. The W matrix is returned in matrix_w.

Detailed Description

Definition at line 62 of file qs_density_matrices.F.

Member Function/Subroutine Documentation

subroutine qs_density_matrices::calculate_w_matrix::calculate_w_matrix_1	(	type(mo_set_type), intent(in)	mo_set,
		type(dbcsr_type), pointer	w_matrix
	)

Calculate the W matrix from the MO eigenvectors, MO eigenvalues, and the MO occupation numbers. Only works if they are eigenstates.

Parameters

mo_set	type containing the full matrix of the MO and the eigenvalues
w_matrix	sparse matrix error

History: Creation (03.03.03,MK) Modification that computes it as a full block, several times (e.g. 20) faster at the cost of some additional memory

Definition at line 159 of file qs_density_matrices.F.

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subroutine qs_density_matrices::calculate_w_matrix::calculate_w_matrix_roks	(	type(mo_set_type), intent(in)	mo_set,
		type(dbcsr_type), pointer	matrix_ks,
		type(dbcsr_type), pointer	matrix_p,
		type(dbcsr_type), pointer	matrix_w
	)

Calculate the energy-weighted density matrix W if ROKS is active. The W matrix is returned in matrix_w.

Parameters

Definition at line 306 of file qs_density_matrices.F.

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The documentation for this interface was generated from the following file: