barostat_utils Module Reference

Barostat utils. More...

Functions/Subroutines
subroutine, public	get_baro_energies (cell, simpar, npt, baro_kin, baro_pot)
	Calculates kinetic energy and potential of barostat.
subroutine, public	print_barostat_status (barostat, simpar, my_pos, my_act, cell, itimes, time)
	Prints status of barostat during an MD run.

Detailed Description

Barostat utils.

Author

teo [tlaino] - University of Zurich - 02.2008

Function/Subroutine Documentation

get_baro_energies()

subroutine, public barostat_utils::get_baro_energies	(	type(cell_type), pointer	cell,
		type(simpar_type), intent(in)	simpar,
		type(npt_info_type), dimension(:, :), intent(in)	npt,
		real(kind=dp), intent(out)	baro_kin,
		real(kind=dp), intent(out)	baro_pot
	)

Calculates kinetic energy and potential of barostat.

Parameters

cell	...
simpar	...
npt	...
baro_kin	...
baro_pot	...

History

none

Author

CJM

Definition at line 56 of file barostat_utils.F.

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print_barostat_status()

subroutine, public barostat_utils::print_barostat_status	(	type(barostat_type), pointer	barostat,
		type(simpar_type), intent(in)	simpar,
		character(len=default_string_length)	my_pos,
		character(len=default_string_length)	my_act,
		type(cell_type), pointer	cell,
		integer, intent(in)	itimes,
		real(kind=dp), intent(in)	time
	)

Prints status of barostat during an MD run.

Parameters

barostat	...
simpar	...
my_pos	...
my_act	...
cell	...
itimes	...
time	...

Author

Teodoro Laino [tlaino] - 02.2008 - University of Zurich

Definition at line 102 of file barostat_utils.F.

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