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Outp section is introduced using the %outp directive. Default names of output files are constructed using the name of the calculation (-n command line switch) and the respective suffix (-gr.dat, -gamma.dat, …). When the calculation name is not given, then the default name of pyoz is used, leading to pyoz-gr.dat, pyoz-gamma.dat and so on.
%outp gamma_write gamma_name test-gamma.new gamma_freq 25 gamma_binary #gamma_text gr_write gr_name test-gr.dat cr_write cr_name test-cr.dat sk_write sk_name test-sk.dat ur_write ur_name test-ur.dat urtot_write urtot_name test-urtot.dat %end
In the outp section, the statements/keywords described in the following text are valid. The list is sorted alphabetically.
cr_name cr_filename
Name of the file where the c(r) should be stored.
default: pyoz-cr.dat
allowed values: any valid file name
cr_write
Switch specifying whether the c(r)s should be written. Note that specifying cr_name enables this as well.
default: disabled
allowed values: none
gamma_binary / gamma_text
Switch specifying whether binary or text Gamma function output should be done.
default: gamma_binary
allowed values: none
gamma_freq gamma_freq_value
Defines how frequently (in iterations) should the (short-ranged) Gamma function be written to a file. Zero disables writing the function in the course of the iteration procedure. At the end of the calculation, (short-ranged) Gamma function is always written.
default: 25
allowed values: nonnegative integer
gamma_name gamma_filename
Name of the file where the (short-ranged) Gamma function should be stored.
default: pyoz-gamma.dat
allowed values: any valid file name
gamma_text
See gamma_binary / gamma_text
gamma_write
Switch specifying whether the (short-ranged) Gamma function should be written. Note that specifying gamma_freq or gamma_name enables this as well.
default: disabled
allowed values: none
gr_name gr_filename
Name of the file where the g(r) should be stored. Pair correlation functions are always written at the end of the calculation.
default: pyoz-gr.dat
allowed values: any valid file name
gr_write
Switch specifying whether the g(r)s should be written. Note that specifying gr_name enables this as well.
default: disabled
allowed values: none
sk_name sk_filename
Name of the file where the partial structure factors S(k) should be stored.
default: pyoz-sk.dat
allowed values: any valid file name
sk_write
Switch specifying whether the partial structure factors S(k) should be written. Note that specifying sk_name enables this as well.
default: disabled
allowed values: none
ur_name ur_filename
Name of the file where the total interaction potential should be stored. The potential is written only when this keyword or ur_write is given.
default: pyoz-ur.dat
allowed values: any valid file name
ur_write
Switch specifying whether the interaction potential function should be written. Note that specifying ur_name enables this as well.
default: disabled
allowed values: none
urtot_name urtot_filename
Name of the file where the total interaction potential plus the (long-ranged) gamma function should be stored. file is written only when this keyword or urtot_write is given.
default: pyoz-urtot.dat
allowed values: any valid file name
urtot_write
Switch specifying whether the interaction potential function plus the (long-ranged) gamma function should be written. Note that specifying urtot_name enables this as well.
default: disabled
allowed values: none
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