external_potential_types::read_potential Interface Reference

Public Member Functions
subroutine	read_all_potential (element_symbol, potential_name, potential, zeff_correction, para_env, potential_file_name, potential_section, update_input, potential_found)
	Read an atomic all-electron potential data set.
subroutine	read_all_potential_files (element_symbol, potential_name, potential, zeff_correction, para_env, potential_file_names, potential_section, update_input)
	Read an all-electron potential from an ordered list of library files.
subroutine	read_local_potential (element_symbol, potential_name, potential, para_env, potential_file_name, potential_section, update_input, potential_found)
	Read an atomic local potential data set.
subroutine	read_local_potential_files (element_symbol, potential_name, potential, para_env, potential_file_names, potential_section, update_input)
	Read a local potential from an ordered list of library files.
subroutine	read_gth_potential (element_symbol, potential_name, potential, zeff_correction, para_env, potential_file_name, potential_section, update_input, monovalent, potential_found)
	Read an atomic GTH potential data set.
subroutine	read_gth_potential_files (element_symbol, potential_name, potential, zeff_correction, para_env, potential_file_names, potential_section, update_input, monovalent)
	Read a GTH potential from an ordered list of library files.

Detailed Description

Definition at line 292 of file external_potential_types.F.

Member Function/Subroutine Documentation

read_all_potential()

subroutine external_potential_types::read_potential::read_all_potential	(	character(len=*), intent(in)	element_symbol,
		character(len=*), intent(in)	potential_name,
		type(all_potential_type), intent(inout)	potential,
		real(kind=dp), intent(in)	zeff_correction,
		type(mp_para_env_type), intent(in), pointer	para_env,
		character(len=default_path_length), intent(in)	potential_file_name,
		type(section_vals_type), intent(in), pointer	potential_section,
		logical, intent(in)	update_input,
		logical, intent(out), optional	potential_found
	)

Read an atomic all-electron potential data set.

Parameters

element_symbol	...
potential_name	...
potential	...
zeff_correction	...
para_env	...
potential_file_name	...
potential_section	...
update_input	...
potential_found	...

Date

14.05.2000

Author

MK

Version

1.0

Definition at line 1327 of file external_potential_types.F.

Here is the call graph for this function:

read_all_potential_files()

subroutine external_potential_types::read_potential::read_all_potential_files	(	character(len=*), intent(in)	element_symbol,
		character(len=*), intent(in)	potential_name,
		type(all_potential_type), intent(inout)	potential,
		real(kind=dp), intent(in)	zeff_correction,
		type(mp_para_env_type), intent(in), pointer	para_env,
		character(len=*), dimension(:), intent(in)	potential_file_names,
		type(section_vals_type), intent(in), pointer	potential_section,
		logical, intent(in)	update_input
	)

Read an all-electron potential from an ordered list of library files.

Parameters

element_symbol	...
potential_name	...
potential	...
zeff_correction	...
para_env	...
potential_file_names	...
potential_section	...
update_input	...

Definition at line 1525 of file external_potential_types.F.

read_local_potential()

subroutine external_potential_types::read_potential::read_local_potential	(	character(len=*), intent(in)	element_symbol,
		character(len=*), intent(in)	potential_name,
		type(local_potential_type), intent(inout)	potential,
		type(mp_para_env_type), intent(in), pointer	para_env,
		character(len=default_path_length), intent(in)	potential_file_name,
		type(section_vals_type), intent(in), pointer	potential_section,
		logical, intent(in)	update_input,
		logical, intent(out), optional	potential_found
	)

Read an atomic local potential data set.

Parameters

element_symbol	...
potential_name	...
potential	...
para_env	...
potential_file_name	...
potential_section	...
update_input	...
potential_found	...

Date

24.12.2014

Author

JGH

Version

1.0

Definition at line 1563 of file external_potential_types.F.

Here is the call graph for this function:

read_local_potential_files()

subroutine external_potential_types::read_potential::read_local_potential_files	(	character(len=*), intent(in)	element_symbol,
		character(len=*), intent(in)	potential_name,
		type(local_potential_type), intent(inout)	potential,
		type(mp_para_env_type), intent(in), pointer	para_env,
		character(len=*), dimension(:), intent(in)	potential_file_names,
		type(section_vals_type), intent(in), pointer	potential_section,
		logical, intent(in)	update_input
	)

Read a local potential from an ordered list of library files.

Parameters

element_symbol	...
potential_name	...
potential	...
para_env	...
potential_file_names	...
potential_section	...
update_input	...

Definition at line 1758 of file external_potential_types.F.

read_gth_potential()

subroutine external_potential_types::read_potential::read_gth_potential	(	character(len=*), intent(in)	element_symbol,
		character(len=*), intent(in)	potential_name,
		type(gth_potential_type), intent(inout)	potential,
		real(kind=dp), intent(in)	zeff_correction,
		type(mp_para_env_type), intent(in), pointer	para_env,
		character(len=default_path_length), intent(in)	potential_file_name,
		type(section_vals_type), intent(in), pointer	potential_section,
		logical, intent(in)	update_input,
		logical, intent(in), optional	monovalent,
		logical, intent(out), optional	potential_found
	)

Read an atomic GTH potential data set.

Parameters

element_symbol	...
potential_name	...
potential	...
zeff_correction	...
para_env	...
potential_file_name	...
potential_section	...
update_input	...
monovalent	...
potential_found	...

Date

14.05.2000

Literature

• S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
• C. Hartwigsen, S. Goedecker and J. Hutter, Phys. Rev. B 58, 3641 (1998)

History

• Add SOC key (27.06.2023, MK)

Author

MK

Version

1.0

Definition at line 1803 of file external_potential_types.F.

Here is the call graph for this function:

read_gth_potential_files()

subroutine external_potential_types::read_potential::read_gth_potential_files	(	character(len=*), intent(in)	element_symbol,
		character(len=*), intent(in)	potential_name,
		type(gth_potential_type), intent(inout)	potential,
		real(kind=dp), intent(in)	zeff_correction,
		type(mp_para_env_type), intent(in), pointer	para_env,
		character(len=*), dimension(:), intent(in)	potential_file_names,
		type(section_vals_type), intent(in), pointer	potential_section,
		logical, intent(in)	update_input,
		logical, intent(in), optional	monovalent
	)

Read a GTH potential from an ordered list of library files.

Parameters

element_symbol	...
potential_name	...
potential	...
zeff_correction	...
para_env	...
potential_file_names	...
potential_section	...
update_input	...
monovalent	...

Definition at line 2529 of file external_potential_types.F.

---

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

• subsys/external_potential_types.F