xyz2dcd.F File Reference

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Functions/Subroutines
program	xyz2dcd
subroutine	abort_program (routine, message)
	... More...
pure real(kind=dp) function	angle (a, b)
	... More...
subroutine	build_h_matrix (a, b, c, alpha, beta, gamma, h)
	... More...
real(kind=dp) function	det_3x3 (a)
	... More...
subroutine	invert_matrix_3x3 (h, hinv, deth)
	... More...
subroutine	lowercase (string)
	... More...
subroutine	pbc (r, r_pbc, s, s_pbc, h, hinv, debug, info, pbc0)
	... More...
subroutine	print_help ()
	... More...
subroutine	uppercase (string)
	... More...
subroutine	write_out_of_box_atoms (atomic_label, r, s, eps_out_of_box, h)
	... More...

Function/Subroutine Documentation

xyz2dcd()

program xyz2dcd

Definition at line 8 of file xyz2dcd.F.

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abort_program()

subroutine xyz2dcd::abort_program	(	character(len=*), intent(in)	routine,
		character(len=*), intent(in)	message
	)

...

Parameters

routine	...
message	...

Definition at line 552 of file xyz2dcd.F.

angle()

pure real(kind=dp) function xyz2dcd::angle	(	real(kind=dp), dimension(:), intent(in)	a,
		real(kind=dp), dimension(:), intent(in)	b
	)

...

Parameters

a	...
b	...

Returns

...

Definition at line 571 of file xyz2dcd.F.

build_h_matrix()

subroutine xyz2dcd::build_h_matrix	(	real(kind=dp), intent(in)	a,
		real(kind=dp), intent(in)	b,
		real(kind=dp), intent(in)	c,
		real(kind=dp), intent(in)	alpha,
		real(kind=dp), intent(in)	beta,
		real(kind=dp), intent(in)	gamma,
		real(kind=dp), dimension(3, 3), intent(out)	h
	)

...

Parameters

a	...
b	...
c	...
alpha	...
beta	...
gamma	...
h	...

Definition at line 605 of file xyz2dcd.F.

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det_3x3()

real(kind=dp) function xyz2dcd::det_3x3

(

real(kind=dp), dimension(3, 3), intent(in)

a

)

...

Parameters

a

...

Returns

...

Definition at line 655 of file xyz2dcd.F.

invert_matrix_3x3()

subroutine xyz2dcd::invert_matrix_3x3	(	real(kind=dp), dimension(3, 3), intent(in)	h,
		real(kind=dp), dimension(3, 3), intent(out)	hinv,
		real(kind=dp), intent(out)	deth
	)

...

Parameters

h	...
hinv	...
deth	...

Definition at line 673 of file xyz2dcd.F.

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lowercase()

subroutine xyz2dcd::lowercase

(

character(len=*), intent(inout)

string

)

...

Parameters

string

...

Definition at line 708 of file xyz2dcd.F.

pbc()

subroutine xyz2dcd::pbc	(	real(kind=dp), dimension(:, :), intent(in)	r,
		real(kind=dp), dimension(:, :), intent(out)	r_pbc,
		real(kind=dp), dimension(:, :), intent(out)	s,
		real(kind=dp), dimension(:, :), intent(out)	s_pbc,
		real(kind=dp), dimension(3, 3), intent(in)	h,
		real(kind=dp), dimension(3, 3), intent(out)	hinv,
		logical, intent(in)	debug,
		logical, intent(in)	info,
		logical, intent(in)	pbc0
	)

...

Parameters

r	...
r_pbc	...
s	...
s_pbc	...
h	...
hinv	...
debug	...
info	...
pbc0	...

Definition at line 735 of file xyz2dcd.F.

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print_help()

subroutine xyz2dcd::print_help

...

Definition at line 820 of file xyz2dcd.F.

uppercase()

subroutine xyz2dcd::uppercase

(

character(len=*), intent(inout)

string

)

...

Parameters

string

...

Definition at line 871 of file xyz2dcd.F.

write_out_of_box_atoms()

subroutine xyz2dcd::write_out_of_box_atoms	(	character(len=5), dimension(:), intent(in)	atomic_label,
		real(kind=dp), dimension(:, :), intent(in)	r,
		real(kind=dp), dimension(:, :), intent(in)	s,
		real(kind=dp), intent(in)	eps_out_of_box,
		real(kind=dp), dimension(3, 3), intent(in)	h
	)

...

Parameters

atomic_label	...
r	...
s	...
eps_out_of_box	...
h	...

Definition at line 895 of file xyz2dcd.F.