optimize_embedding_potential Module Reference

Functions/Subroutines
subroutine, public	understand_spin_states (force_env, ref_subsys_number, change_spin, open_shell_embed, all_nspins)
	Find out whether we need to swap alpha- and beta- spind densities in the second subsystem.
subroutine, public	init_embed_pot (qs_env, embed_pot, add_const_pot, fermi_amaldi, const_pot, open_shell_embed, spin_embed_pot, pot_diff, coulomb_guess, grid_opt)
	...
subroutine, public	prepare_embed_opt (qs_env, opt_embed, opt_embed_section)
	Creates and allocates objects for optimization of embedding potential.
subroutine, public	find_aux_dimen (qs_env, dimen_aux)
	Find the dimension of the auxiliary basis for the expansion of the embedding potential.
subroutine, public	given_embed_pot (qs_env)
	Read the external embedding potential, not to be optimized.
subroutine, public	read_embed_pot (qs_env, embed_pot, spin_embed_pot, section, opt_embed)
	...
subroutine, public	release_opt_embed (opt_embed)
	Deallocate stuff for optimizing embedding potential.
subroutine, public	coulomb_guess (v_rspace, rhs, mapping_section, qs_env, nforce_eval, iforce_eval, eta)
	Calculates subsystem Coulomb potential from the RESP charges of the total system.
subroutine, public	make_subsys_embed_pot (qs_env, embed_pot, embed_pot_subsys, spin_embed_pot, spin_embed_pot_subsys, open_shell_embed, change_spin_sign)
	Creates a subsystem embedding potential.
subroutine, public	calculate_embed_pot_grad (qs_env, diff_rho_r, diff_rho_spin, opt_embed)
	Calculates the derivative of the embedding potential wrt to the expansion coefficients.
subroutine, public	opt_embed_step (diff_rho_r, diff_rho_spin, opt_embed, embed_pot, spin_embed_pot, rho_r_ref, qs_env)
	Takes maximization step in embedding potential optimization.
subroutine, public	step_control (opt_embed)
	Controls the step, changes the trust radius if needed in maximization of the V_emb.
real(kind=dp) function, public	max_dens_diff (diff_rho_r)
	...
subroutine, public	print_rho_diff (diff_rho_r, i_iter, qs_env, final_one)
	Prints a cube for the (rho_A + rho_B - rho_ref) to be minimized in embedding.
subroutine, public	print_rho_spin_diff (spin_diff_rho_r, i_iter, qs_env, final_one)
	Prints a cube for the (spin_rho_A + spin_rho_B - spin_rho_ref) to be minimized in embedding.
subroutine, public	print_embed_restart (qs_env, dimen_aux, embed_pot_coef, embed_pot, i_iter, embed_pot_spin, open_shell_embed, grid_opt, final_one)
	Print embedding potential as a cube and as a binary (for restarting).
subroutine, public	print_pot_simple_grid (qs_env, embed_pot, embed_pot_spin, i_iter, open_shell_embed, final_one, qs_env_cluster)
	Prints a volumetric file: X Y Z value for interfacing with external programs.
subroutine, public	print_emb_opt_info (output_unit, step_num, opt_embed)
	...
subroutine, public	get_prev_density (opt_embed, force_env, subsys_num)
	...
subroutine, public	get_max_subsys_diff (opt_embed, force_env, subsys_num)
	...
subroutine, public	conv_check_embed (opt_embed, diff_rho_r, diff_rho_spin, output_unit)
	...

Function/Subroutine Documentation

understand_spin_states()

subroutine, public optimize_embedding_potential::understand_spin_states	(	type(force_env_type), pointer	force_env,
		integer	ref_subsys_number,
		logical	change_spin,
		logical	open_shell_embed,
		integer, dimension(:), allocatable	all_nspins )

Find out whether we need to swap alpha- and beta- spind densities in the second subsystem.

It's only needed because by default alpha-spins go first in a subsystem.

By swapping we impose the constraint:

rho_1(alpha) + rho_2(alpha) = rho_total(alpha)

rho_1(beta) + rho_2(beta) = rho_total(beta)

Parameters

force_env	...
ref_subsys_number	...
change_spin	...
open_shell_embed	...
all_nspins	...

Returns

...

Author

Vladimir Rybkin

Definition at line 128 of file optimize_embedding_potential.F.

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init_embed_pot()

subroutine, public optimize_embedding_potential::init_embed_pot	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), pointer	embed_pot,
		logical	add_const_pot,
		logical	fermi_amaldi,
		type(pw_r3d_rs_type), pointer	const_pot,
		logical	open_shell_embed,
		type(pw_r3d_rs_type), pointer	spin_embed_pot,
		type(pw_r3d_rs_type), pointer	pot_diff,
		logical	coulomb_guess,
		logical	grid_opt )

...

Parameters

qs_env	...
embed_pot	...
add_const_pot	...
Fermi_Amaldi	...
const_pot	...
open_shell_embed	...
spin_embed_pot	...
pot_diff	...
Coulomb_guess	...
grid_opt	...

Definition at line 206 of file optimize_embedding_potential.F.

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prepare_embed_opt()

subroutine, public optimize_embedding_potential::prepare_embed_opt	(	type(qs_environment_type), pointer	qs_env,
		type(opt_embed_pot_type)	opt_embed,
		type(section_vals_type), pointer	opt_embed_section )

Creates and allocates objects for optimization of embedding potential.

Parameters

qs_env	...
opt_embed	...
opt_embed_section	...

Author

Vladimir Rybkin

Definition at line 292 of file optimize_embedding_potential.F.

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find_aux_dimen()

subroutine, public optimize_embedding_potential::find_aux_dimen	(	type(qs_environment_type), pointer	qs_env,
		integer	dimen_aux )

Find the dimension of the auxiliary basis for the expansion of the embedding potential.

Parameters

qs_env	...
dimen_aux	...

Definition at line 545 of file optimize_embedding_potential.F.

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given_embed_pot()

subroutine, public optimize_embedding_potential::given_embed_pot

(

type(qs_environment_type), pointer

qs_env

)

Read the external embedding potential, not to be optimized.

Parameters

qs_env

...

Definition at line 611 of file optimize_embedding_potential.F.

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read_embed_pot()

subroutine, public optimize_embedding_potential::read_embed_pot	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), pointer	embed_pot,
		type(pw_r3d_rs_type), pointer	spin_embed_pot,
		type(section_vals_type), pointer	section,
		type(opt_embed_pot_type)	opt_embed )

...

Parameters

qs_env	...
embed_pot	...
spin_embed_pot	...
section	...
opt_embed	...

Definition at line 664 of file optimize_embedding_potential.F.

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release_opt_embed()

subroutine, public optimize_embedding_potential::release_opt_embed

(

type(opt_embed_pot_type)

opt_embed

)

Deallocate stuff for optimizing embedding potential.

Parameters

opt_embed

...

Definition at line 863 of file optimize_embedding_potential.F.

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coulomb_guess()

subroutine, public optimize_embedding_potential::coulomb_guess	(	type(pw_r3d_rs_type)	v_rspace,
		real(kind=dp), dimension(:), pointer	rhs,
		type(section_vals_type), pointer	mapping_section,
		type(qs_environment_type), pointer	qs_env,
		integer	nforce_eval,
		integer	iforce_eval,
		real(kind=dp)	eta )

Calculates subsystem Coulomb potential from the RESP charges of the total system.

Parameters

v_rspace	...
rhs	...
mapping_section	...
qs_env	...
nforce_eval	...
iforce_eval	...
eta	...

Definition at line 940 of file optimize_embedding_potential.F.

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make_subsys_embed_pot()

subroutine, public optimize_embedding_potential::make_subsys_embed_pot	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(in)	embed_pot,
		type(pw_r3d_rs_type), pointer	embed_pot_subsys,
		type(pw_r3d_rs_type), intent(in), pointer	spin_embed_pot,
		type(pw_r3d_rs_type), pointer	spin_embed_pot_subsys,
		logical	open_shell_embed,
		logical	change_spin_sign )

Creates a subsystem embedding potential.

Parameters

qs_env	...
embed_pot	...
embed_pot_subsys	...
spin_embed_pot	...
spin_embed_pot_subsys	...
open_shell_embed	...
change_spin_sign	...

Author

Vladimir Rybkin

Definition at line 1029 of file optimize_embedding_potential.F.

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calculate_embed_pot_grad()

subroutine, public optimize_embedding_potential::calculate_embed_pot_grad	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(in)	diff_rho_r,
		type(pw_r3d_rs_type), intent(in)	diff_rho_spin,
		type(opt_embed_pot_type)	opt_embed )

Calculates the derivative of the embedding potential wrt to the expansion coefficients.

Parameters

qs_env	...
diff_rho_r	...
diff_rho_spin	...
opt_embed	...

Author

Vladimir Rybkin

Definition at line 1079 of file optimize_embedding_potential.F.

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opt_embed_step()

subroutine, public optimize_embedding_potential::opt_embed_step	(	type(pw_r3d_rs_type), intent(inout)	diff_rho_r,
		type(pw_r3d_rs_type), intent(inout)	diff_rho_spin,
		type(opt_embed_pot_type)	opt_embed,
		type(pw_r3d_rs_type), intent(inout)	embed_pot,
		type(pw_r3d_rs_type), intent(in), pointer	spin_embed_pot,
		type(pw_r3d_rs_type), dimension(:), pointer	rho_r_ref,
		type(qs_environment_type), pointer	qs_env )

Takes maximization step in embedding potential optimization.

Parameters

diff_rho_r	...
diff_rho_spin	...
opt_embed	...
embed_pot	...
spin_embed_pot	...
rho_r_ref	...
qs_env	...

Author

Vladimir Rybkin

Definition at line 1474 of file optimize_embedding_potential.F.

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step_control()

subroutine, public optimize_embedding_potential::step_control

(

type(opt_embed_pot_type)

opt_embed

)

Controls the step, changes the trust radius if needed in maximization of the V_emb.

Parameters

opt_embed

...

Author

Vladimir Rybkin

Definition at line 2181 of file optimize_embedding_potential.F.

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max_dens_diff()

real(kind=dp) function, public optimize_embedding_potential::max_dens_diff

(

type(pw_r3d_rs_type), intent(in)

diff_rho_r

)

...

Parameters

diff_rho_r

...

Returns

...

Definition at line 2987 of file optimize_embedding_potential.F.

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print_rho_diff()

subroutine, public optimize_embedding_potential::print_rho_diff	(	type(pw_r3d_rs_type), intent(in)	diff_rho_r,
		integer, intent(in)	i_iter,
		type(qs_environment_type), intent(in), pointer	qs_env,
		logical, intent(in)	final_one )

Prints a cube for the (rho_A + rho_B - rho_ref) to be minimized in embedding.

Parameters

diff_rho_r	...
i_iter	...
qs_env	...
final_one	...

Author

Vladimir Rybkin

Definition at line 3026 of file optimize_embedding_potential.F.

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print_rho_spin_diff()

subroutine, public optimize_embedding_potential::print_rho_spin_diff	(	type(pw_r3d_rs_type), intent(in)	spin_diff_rho_r,
		integer, intent(in)	i_iter,
		type(qs_environment_type), intent(in), pointer	qs_env,
		logical, intent(in)	final_one )

Prints a cube for the (spin_rho_A + spin_rho_B - spin_rho_ref) to be minimized in embedding.

Parameters

spin_diff_rho_r	...
i_iter	...
qs_env	...
final_one	...

Author

Vladimir Rybkin

Definition at line 3077 of file optimize_embedding_potential.F.

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print_embed_restart()

subroutine, public optimize_embedding_potential::print_embed_restart	(	type(qs_environment_type), pointer	qs_env,
		integer	dimen_aux,
		type(cp_fm_type), intent(in), pointer	embed_pot_coef,
		type(pw_r3d_rs_type), intent(in)	embed_pot,
		integer	i_iter,
		type(pw_r3d_rs_type), intent(in), pointer	embed_pot_spin,
		logical	open_shell_embed,
		logical	grid_opt,
		logical	final_one )

Print embedding potential as a cube and as a binary (for restarting).

Parameters

qs_env	...
dimen_aux	...
embed_pot_coef	...
embed_pot	...
i_iter	...
embed_pot_spin	...
open_shell_embed	...
grid_opt	...
final_one	...

Definition at line 3131 of file optimize_embedding_potential.F.

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print_pot_simple_grid()

subroutine, public optimize_embedding_potential::print_pot_simple_grid	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(in)	embed_pot,
		type(pw_r3d_rs_type), intent(in), pointer	embed_pot_spin,
		integer	i_iter,
		logical	open_shell_embed,
		logical	final_one,
		type(qs_environment_type), pointer	qs_env_cluster )

Prints a volumetric file: X Y Z value for interfacing with external programs.

Parameters

qs_env	...
embed_pot	...
embed_pot_spin	...
i_iter	...
open_shell_embed	...
final_one	...
qs_env_cluster	...

Definition at line 3229 of file optimize_embedding_potential.F.

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print_emb_opt_info()

subroutine, public optimize_embedding_potential::print_emb_opt_info	(	integer	output_unit,
		integer	step_num,
		type(opt_embed_pot_type)	opt_embed )

...

Parameters

output_unit	...
step_num	...
opt_embed	...

Definition at line 3396 of file optimize_embedding_potential.F.

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get_prev_density()

subroutine, public optimize_embedding_potential::get_prev_density	(	type(opt_embed_pot_type)	opt_embed,
		type(force_env_type), pointer	force_env,
		integer	subsys_num )

...

Parameters

opt_embed	...
force_env	...
subsys_num	...

Definition at line 3429 of file optimize_embedding_potential.F.

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get_max_subsys_diff()

subroutine, public optimize_embedding_potential::get_max_subsys_diff	(	type(opt_embed_pot_type)	opt_embed,
		type(force_env_type), pointer	force_env,
		integer	subsys_num )

...

Parameters

opt_embed	...
force_env	...
subsys_num	...

Definition at line 3459 of file optimize_embedding_potential.F.

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conv_check_embed()

subroutine, public optimize_embedding_potential::conv_check_embed	(	type(opt_embed_pot_type)	opt_embed,
		type(pw_r3d_rs_type), intent(in)	diff_rho_r,
		type(pw_r3d_rs_type), intent(in)	diff_rho_spin,
		integer	output_unit )

...

Parameters

opt_embed	...
diff_rho_r	...
diff_rho_spin	...
output_unit	...

Definition at line 3492 of file optimize_embedding_potential.F.

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