pao_io Module Reference

Routines for reading and writing restart files. More...

Data Types
type	pao_ioblock_type
type	pao_iokind_type

Functions/Subroutines
subroutine, public	pao_read_restart (pao, qs_env)
	Reads restart file.
subroutine, public	pao_read_raw (filename, param, hmat, kinds, atom2kind, positions, xblocks, ml_range)
	Reads a restart file into temporary datastructures.
subroutine, public	pao_kinds_ensure_equal (pao, qs_env, ikind, pao_kind)
	Ensure that the kind read from the restart is equal to the kind curretly in use.
subroutine, public	pao_write_restart (pao, qs_env, energy)
	Writes restart file.
subroutine, public	pao_write_ks_matrix_csr (qs_env, ls_scf_env)
	writing the KS matrix (in terms of the PAO basis) in csr format into a file
subroutine, public	pao_write_s_matrix_csr (qs_env, ls_scf_env)
	writing the overlap matrix (in terms of the PAO basis) in csr format into a file
subroutine, public	pao_write_hcore_matrix_csr (qs_env, ls_scf_env)
	writing the core Hamiltonian matrix (NYA)
subroutine, public	pao_write_p_matrix_csr (qs_env, ls_scf_env)
	writing the density matrix (NYA)

Detailed Description

Routines for reading and writing restart files.

Author

Ole Schuett

Function/Subroutine Documentation

pao_read_restart()

subroutine, public pao_io::pao_read_restart	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env )

Reads restart file.

Parameters

pao	...
qs_env	...

Definition at line 87 of file pao_io.F.

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pao_read_raw()

subroutine, public pao_io::pao_read_raw	(	character(len=default_path_length), intent(in)	filename,
		character(len=default_string_length), intent(out)	param,
		real(dp), dimension(:, :), allocatable	hmat,
		type(pao_iokind_type), dimension(:), allocatable	kinds,
		integer, dimension(:), allocatable	atom2kind,
		real(dp), dimension(:, :), allocatable	positions,
		type(pao_ioblock_type), dimension(:), allocatable	xblocks,
		integer, dimension(2), intent(out), optional	ml_range )

Reads a restart file into temporary datastructures.

Parameters

filename	...
param	...
hmat	...
kinds	...
atom2kind	...
positions	...
xblocks	...
ml_range	...

Definition at line 190 of file pao_io.F.

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pao_kinds_ensure_equal()

subroutine, public pao_io::pao_kinds_ensure_equal	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	ikind,
		type(pao_iokind_type), intent(in)	pao_kind )

Ensure that the kind read from the restart is equal to the kind curretly in use.

Parameters

pao	...
qs_env	...
ikind	...
pao_kind	...

Definition at line 334 of file pao_io.F.

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pao_write_restart()

subroutine, public pao_io::pao_write_restart	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		real(dp)	energy )

Writes restart file.

Parameters

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

Definition at line 407 of file pao_io.F.

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pao_write_ks_matrix_csr()

subroutine, public pao_io::pao_write_ks_matrix_csr	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env )

writing the KS matrix (in terms of the PAO basis) in csr format into a file

Parameters

qs_env	qs environment
ls_scf_env	ls environment

Author

Mohammad Hossein Bani-Hashemian

Definition at line 581 of file pao_io.F.

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pao_write_s_matrix_csr()

subroutine, public pao_io::pao_write_s_matrix_csr	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env )

writing the overlap matrix (in terms of the PAO basis) in csr format into a file

Parameters

qs_env	qs environment
ls_scf_env	ls environment

Author

Mohammad Hossein Bani-Hashemian

Definition at line 656 of file pao_io.F.

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pao_write_hcore_matrix_csr()

subroutine, public pao_io::pao_write_hcore_matrix_csr	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env )

writing the core Hamiltonian matrix (NYA)

Parameters

qs_env	qs environment
ls_scf_env	ls environment

Author

Mohammad Hossein Bani-Hashemian

Definition at line 728 of file pao_io.F.

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pao_write_p_matrix_csr()

subroutine, public pao_io::pao_write_p_matrix_csr	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env )

writing the density matrix (NYA)

Parameters

qs_env	qs environment
ls_scf_env	ls environment

Author

Mohammad Hossein Bani-Hashemian

Definition at line 770 of file pao_io.F.

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