qs_density_matrices Module Reference

collects routines that calculate density matrices More...

Data Types
interface	calculate_density_matrix
interface	calculate_w_matrix

Functions/Subroutines
subroutine, public	calculate_w_matrix_ot (mo_set, mo_deriv, w_matrix, s_matrix)
	Calculate the W matrix from the MO coefs, MO derivs could overwrite the mo_derivs for increased memory efficiency.
subroutine, public	calculate_wz_matrix (mo_set, psi1, ks_matrix, w_matrix)
	Calculate the response W matrix from the MO eigenvectors, MO eigenvalues, and the MO occupation numbers. Only works if they are eigenstates.
subroutine, public	calculate_whz_matrix (c0vec, hzm, w_matrix, focc, nocc)
	Calculate the Wz matrix from the MO eigenvectors, MO eigenvalues, and the MO occupation numbers. Only works if they are eigenstates.
subroutine, public	calculate_wx_matrix (mos_occ, xvec, ks_matrix, w_matrix)
	Calculate the excited state W matrix from the MO eigenvectors, KS matrix.
subroutine, public	calculate_xwx_matrix (mos_occ, xvec, s_matrix, ks_matrix, w_matrix, eval)
	Calculate the excited state W matrix from the MO eigenvectors, KS matrix.

Detailed Description

collects routines that calculate density matrices

Note

first version : most routines imported

Author

JGH (2020-01)

Function/Subroutine Documentation

calculate_w_matrix_ot()

subroutine, public qs_density_matrices::calculate_w_matrix_ot	(	type(mo_set_type), intent(in)	mo_set,
		type(dbcsr_type), pointer	mo_deriv,
		type(dbcsr_type), pointer	w_matrix,
		type(dbcsr_type), pointer	s_matrix
	)

Calculate the W matrix from the MO coefs, MO derivs could overwrite the mo_derivs for increased memory efficiency.

Parameters

mo_set	type containing the full matrix of the MO coefs mo_deriv:
mo_deriv	...
w_matrix	sparse matrix
s_matrix	sparse matrix for the overlap error

History

Creation (JV)

Author

MK

Definition at line 209 of file qs_density_matrices.F.

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calculate_wz_matrix()

subroutine, public qs_density_matrices::calculate_wz_matrix	(	type(mo_set_type), intent(in)	mo_set,
		type(cp_fm_type), intent(in)	psi1,
		type(dbcsr_type), pointer	ks_matrix,
		type(dbcsr_type), pointer	w_matrix
	)

Calculate the response 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
psi1	response orbitals
ks_matrix	Kohn-Sham sparse matrix
w_matrix	sparse matrix

History

adapted from calculate_w_matrix_1

Author

JGH

Definition at line 360 of file qs_density_matrices.F.

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calculate_whz_matrix()

subroutine, public qs_density_matrices::calculate_whz_matrix	(	type(cp_fm_type), intent(in)	c0vec,
		type(dbcsr_type), pointer	hzm,
		type(dbcsr_type), pointer	w_matrix,
		real(kind=dp), intent(in)	focc,
		integer, intent(in)	nocc
	)

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

Parameters

c0vec	...
hzm	...
w_matrix	sparse matrix
focc	...
nocc	...

History

adapted from calculate_w_matrix_1

Author

JGH

Definition at line 421 of file qs_density_matrices.F.

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calculate_wx_matrix()

subroutine, public qs_density_matrices::calculate_wx_matrix	(	type(cp_fm_type), intent(in)	mos_occ,
		type(cp_fm_type), intent(in)	xvec,
		type(dbcsr_type), pointer	ks_matrix,
		type(dbcsr_type), pointer	w_matrix
	)

Calculate the excited state W matrix from the MO eigenvectors, KS matrix.

Parameters

mos_occ	...
xvec	...
ks_matrix	...
w_matrix	...

History

adapted from calculate_wz_matrix

Author

JGH

Definition at line 471 of file qs_density_matrices.F.

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calculate_xwx_matrix()

subroutine, public qs_density_matrices::calculate_xwx_matrix	(	type(cp_fm_type), intent(in)	mos_occ,
		type(cp_fm_type), intent(in)	xvec,
		type(dbcsr_type), pointer	s_matrix,
		type(dbcsr_type), pointer	ks_matrix,
		type(dbcsr_type), pointer	w_matrix,
		real(kind=dp), intent(in)	eval
	)

Calculate the excited state W matrix from the MO eigenvectors, KS matrix.

Parameters

mos_occ	...
xvec	...
s_matrix	...
ks_matrix	...
w_matrix	...
eval	...

History

adapted from calculate_wz_matrix

Author

JGH

Definition at line 514 of file qs_density_matrices.F.

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