Methods used by pao_main.F. More...

Functions/Subroutines
subroutine, public	pao_init_kinds (pao, qs_env)
	Initialize qs kinds.

subroutine, public	pao_print_atom_info (pao)
	Prints a one line summary for each atom.

subroutine, public	pao_build_orthogonalizer (pao, qs_env)
	Constructs matrix_N and its inverse.

subroutine, public	pao_build_selector (pao, qs_env)
	Build rectangular matrix to converert between primary and PAO basis.

subroutine, public	pao_build_diag_distribution (pao, qs_env)
	Creates new DBCSR distribution which spreads diagonal blocks evenly across ranks.

subroutine, public	pao_build_matrix_x (pao, qs_env)
	Creates the matrix_X.

subroutine, public	pao_build_core_hamiltonian (pao, qs_env)
	Creates the matrix_H0 which contains the core hamiltonian.

subroutine, public	pao_test_convergence (pao, ls_scf_env, new_energy, is_converged)
	Test whether the PAO optimization has reached convergence.

subroutine, public	pao_calc_energy (pao, qs_env, ls_scf_env, energy)
	Calculate the pao energy.

subroutine, public	pao_check_trace_ps (ls_scf_env)
	Ensure that the number of electrons is correct.

subroutine, public	pao_check_grad (pao, qs_env, ls_scf_env)
	Debugging routine for checking the analytic gradient.

subroutine, public	pao_store_p (qs_env, ls_scf_env)
	Stores density matrix as initial guess for next SCF optimization.

subroutine, public	pao_guess_initial_p (pao, qs_env, ls_scf_env)
	Provide an initial guess for the density matrix.

subroutine, public	pao_add_forces (qs_env, ls_scf_env)
	Calculate the forces contributed by PAO.

Detailed Description

Methods used by pao_main.F.

Author: Ole Schuett

Function/Subroutine Documentation

◆ pao_init_kinds()

subroutine, public pao_methods::pao_init_kinds	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Initialize qs kinds.

Parameters

pao	...
qs_env	...

Definition at line 96 of file pao_methods.F.

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◆ pao_print_atom_info()

subroutine, public pao_methods::pao_print_atom_info ( type(pao_env_type), pointer pao )

Prints a one line summary for each atom.

Parameters

pao ...

Definition at line 149 of file pao_methods.F.

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◆ pao_build_orthogonalizer()

subroutine, public pao_methods::pao_build_orthogonalizer	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Constructs matrix_N and its inverse.

Parameters

pao	...
qs_env	...

Definition at line 179 of file pao_methods.F.

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◆ pao_build_selector()

subroutine, public pao_methods::pao_build_selector	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Build rectangular matrix to converert between primary and PAO basis.

Parameters

pao	...
qs_env	...

Definition at line 263 of file pao_methods.F.

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◆ pao_build_diag_distribution()

subroutine, public pao_methods::pao_build_diag_distribution	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Creates new DBCSR distribution which spreads diagonal blocks evenly across ranks.

Parameters

pao	...
qs_env	...

Definition at line 330 of file pao_methods.F.

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◆ pao_build_matrix_x()

subroutine, public pao_methods::pao_build_matrix_x	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Creates the matrix_X.

Parameters

pao	...
qs_env	...

Definition at line 371 of file pao_methods.F.

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◆ pao_build_core_hamiltonian()

subroutine, public pao_methods::pao_build_core_hamiltonian	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Creates the matrix_H0 which contains the core hamiltonian.

Parameters

pao	...
qs_env	...

Definition at line 415 of file pao_methods.F.

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◆ pao_test_convergence()

subroutine, public pao_methods::pao_test_convergence	(	type(pao_env_type), pointer	pao,
		type(ls_scf_env_type)	ls_scf_env,
		real(kind=dp), intent(in)	new_energy,
		logical, intent(out)	is_converged
	)

Test whether the PAO optimization has reached convergence.

Parameters

pao	...
ls_scf_env	...
new_energy	...
is_converged	...

Definition at line 452 of file pao_methods.F.

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◆ pao_calc_energy()

subroutine, public pao_methods::pao_calc_energy	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env,
		real(kind=dp), intent(out)	energy
	)

Calculate the pao energy.

Parameters

pao	...
qs_env	...
ls_scf_env	...
energy	...

Definition at line 493 of file pao_methods.F.

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◆ pao_check_trace_ps()

subroutine, public pao_methods::pao_check_trace_ps ( type(ls_scf_env_type) ls_scf_env )

Ensure that the number of electrons is correct.

Parameters

ls_scf_env ...

Definition at line 536 of file pao_methods.F.

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◆ pao_check_grad()

subroutine, public pao_methods::pao_check_grad	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env
	)

Debugging routine for checking the analytic gradient.

Parameters

pao	...
qs_env	...
ls_scf_env	...

Definition at line 693 of file pao_methods.F.

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◆ pao_store_p()

subroutine, public pao_methods::pao_store_p	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env
	)

Stores density matrix as initial guess for next SCF optimization.

Parameters

qs_env	...
ls_scf_env	...

Definition at line 818 of file pao_methods.F.

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◆ pao_guess_initial_p()

subroutine, public pao_methods::pao_guess_initial_p	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env
	)

Provide an initial guess for the density matrix.

Parameters

pao	...
qs_env	...
ls_scf_env	...

Definition at line 865 of file pao_methods.F.

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◆ pao_add_forces()

subroutine, public pao_methods::pao_add_forces	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env
	)

Calculate the forces contributed by PAO.

Parameters

qs_env	...
ls_scf_env	...

Definition at line 968 of file pao_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ pao_init_kinds()

◆ pao_print_atom_info()

◆ pao_build_orthogonalizer()

◆ pao_build_selector()

◆ pao_build_diag_distribution()

◆ pao_build_matrix_x()

◆ pao_build_core_hamiltonian()

◆ pao_test_convergence()

◆ pao_calc_energy()

◆ pao_check_trace_ps()

◆ pao_check_grad()

◆ pao_store_p()

◆ pao_guess_initial_p()

◆ pao_add_forces()