ec_diag_solver Module Reference

Routines for an energy correction on top of a Kohn-Sham calculation. More...

Functions/Subroutines
subroutine, public	ec_diag_solver_gamma (qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
	Solve KS equation using diagonalization.
subroutine, public	ec_diag_solver_kp (qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
	Solve Kpoint-KS equation using diagonalization.
subroutine, public	ec_ot_diag_solver (qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
	Use OT-diagonalziation to obtain density matrix from Harris Kohn-Sham matrix Initial guess of density matrix is either the atomic block initial guess from SCF or the ground-state density matrix. The latter only works if the same basis is used.
subroutine, public	ec_ls_init (qs_env, matrix_ks, matrix_s)
	Solve the Harris functional by linear scaling density purification scheme, instead of the diagonalization performed in ec_diag_solver.
subroutine, public	ec_ls_solver (qs_env, matrix_p, matrix_w, ec_ls_method)
	Solve the Harris functional by linear scaling density purification scheme, instead of the diagonalization performed in ec_diag_solver.

Detailed Description

Routines for an energy correction on top of a Kohn-Sham calculation.

History

03.2026 created from energy_correction

Author

JGH

Function/Subroutine Documentation

ec_diag_solver_gamma()

subroutine, public ec_diag_solver::ec_diag_solver_gamma	(	type(qs_environment_type), pointer	qs_env,
		type(energy_correction_type)	ec_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_p,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_w
	)

Solve KS equation using diagonalization.

Parameters

qs_env	...
ec_env	...
matrix_ks	...
matrix_s	...
matrix_p	...
matrix_w	...

History

03.2014 created [JGH]

Author

JGH

Definition at line 113 of file ec_diag_solver.F.

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ec_diag_solver_kp()

subroutine, public ec_diag_solver::ec_diag_solver_kp	(	type(qs_environment_type), pointer	qs_env,
		type(energy_correction_type)	ec_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_p,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_w
	)

Solve Kpoint-KS equation using diagonalization.

Parameters

qs_env	...
ec_env	...
matrix_ks	...
matrix_s	...
matrix_p	...
matrix_w	...

History

03.2026 created [JGH]

Author

JGH

Definition at line 210 of file ec_diag_solver.F.

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ec_ot_diag_solver()

subroutine, public ec_diag_solver::ec_ot_diag_solver	(	type(qs_environment_type), pointer	qs_env,
		type(energy_correction_type), pointer	ec_env,
		type(dbcsr_p_type), dimension(:, :), intent(in), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:, :), intent(in), pointer	matrix_s,
		type(dbcsr_p_type), dimension(:, :), intent(inout), pointer	matrix_p,
		type(dbcsr_p_type), dimension(:, :), intent(inout), pointer	matrix_w
	)

Use OT-diagonalziation to obtain density matrix from Harris Kohn-Sham matrix Initial guess of density matrix is either the atomic block initial guess from SCF or the ground-state density matrix. The latter only works if the same basis is used.

Parameters

qs_env	...
ec_env	...
matrix_ks	Harris Kohn-Sham matrix
matrix_s	Overlap matrix in Harris functional basis
matrix_p	Harris dentiy matrix, calculated here
matrix_w	Harris energy weighted density matrix, calculated here

History

09.2020 created

Author

F.Belleflamme

Definition at line 283 of file ec_diag_solver.F.

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ec_ls_init()

subroutine, public ec_diag_solver::ec_ls_init	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s
	)

Solve the Harris functional by linear scaling density purification scheme, instead of the diagonalization performed in ec_diag_solver.

Parameters

qs_env	...
matrix_ks	Harris Kohn-Sham matrix
matrix_s	Overlap matrix in Harris functional basis

History

09.2020 created

Author

F.Belleflamme

Definition at line 487 of file ec_diag_solver.F.

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ec_ls_solver()

subroutine, public ec_diag_solver::ec_ls_solver	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_p,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_w,
		integer, intent(in)	ec_ls_method
	)

Solve the Harris functional by linear scaling density purification scheme, instead of the diagonalization performed in ec_diag_solver.

Parameters

qs_env	...
matrix_p	Harris dentiy matrix, calculated here
matrix_w	Harris energy weighted density matrix, calculated here
ec_ls_method	which purification scheme should be used

History

12.2019 created [JGH] 08.2020 refactoring [fbelle]

Author

Fabian Belleflamme

Definition at line 559 of file ec_diag_solver.F.

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