dumpdcd.F File Reference

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Functions/Subroutines
program	dumpdcd
subroutine	abort_program (routine, message)
	... More...
pure real(kind=dp) function	angle (a, b)
	Calculation of the angle between the vectors a and b. The angle is returned in radians. More...
subroutine	build_h_matrix (a, b, c, alpha, beta, gamma, h)
	... More...
real(kind=dp) function	det_3x3 (a)
	... More...
real(kind=dp) function	get_atomic_mass (element_symbol)
	... More...
subroutine	invert_matrix_3x3 (h, hinv, deth)
	... More...
subroutine	lowercase (string)
	... More...
subroutine	pbc (r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv)
	... 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

dumpdcd()

program dumpdcd

Definition at line 8 of file dumpdcd.F.

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abort_program()

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

...

Parameters

routine	...
message	...

Definition at line 987 of file dumpdcd.F.

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angle()

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

Calculation of the angle between the vectors a and b. The angle is returned in radians.

Parameters

a	...
b	...

Returns

...

Definition at line 1007 of file dumpdcd.F.

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build_h_matrix()

subroutine dumpdcd::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 1040 of file dumpdcd.F.

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det_3x3()

real(kind=dp) function dumpdcd::det_3x3

(

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

a

)

...

Parameters

a

...

Returns

...

Definition at line 1090 of file dumpdcd.F.

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get_atomic_mass()

real(kind=dp) function dumpdcd::get_atomic_mass

(

character(len=*), intent(in)

element_symbol

)

...

Parameters

element_symbol

...

Returns

...

Definition at line 1107 of file dumpdcd.F.

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invert_matrix_3x3()

subroutine dumpdcd::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 1134 of file dumpdcd.F.

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lowercase()

subroutine dumpdcd::lowercase

(

character(len=*), intent(inout)

string

)

...

Parameters

string

...

Definition at line 1169 of file dumpdcd.F.

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pbc()

subroutine dumpdcd::pbc	(	real(kind=sp), 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), 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,
		logical, intent(in)	debug,
		logical, intent(in)	info,
		logical, intent(in)	pbc0,
		real(kind=dp), dimension(3, 3), intent(out)	h,
		real(kind=dp), dimension(3, 3), intent(out)	hinv
	)

...

Parameters

r	...
r_pbc	...
s	...
s_pbc	...
a	...
b	...
c	...
alpha	...
beta	...
gamma	...
debug	...
info	...
pbc0	...
h	...
hinv	...

Definition at line 1202 of file dumpdcd.F.

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print_help()

subroutine dumpdcd::print_help

...

Definition at line 1296 of file dumpdcd.F.

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uppercase()

subroutine dumpdcd::uppercase

(

character(len=*), intent(inout)

string

)

...

Parameters

string

...

Definition at line 1375 of file dumpdcd.F.

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write_out_of_box_atoms()

subroutine dumpdcd::write_out_of_box_atoms	(	character(len=5), dimension(:), intent(in)	atomic_label,
		real(kind=sp), 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 1399 of file dumpdcd.F.

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