LMU/musrsim
LMU/musrsim
5
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Removed redundant subroutine in Chem.pm.

Browse Source
This commit is contained in:
salman 2013-03-14 10:48:30 +00:00
parent 1e2591db24
commit 6941cb8527
2 changed files with 38 additions and 206 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

122
trimsp/src/TrimSPGUI/Chem.pm
View File

@ -329,108 +329,6 @@ sub Massof {
}
sub Dichteof {
my ($El) = @_;
my %Dichte = (
"H", 0.08,
"He", 0.12,
"Li", 0.53,
"Be", 1.85,
"B", 2.35,
"C", 3.51,
"N", 1.03,
"O", 2.00,
"F", 1.11,
"Ne", 1.50,
"Na", 0.97,
"Mg", 1.74,
"Al", 2.70,
"Si", 2.33,
"P", 1.00,
"S", 2.07,
"Cl", 2.03,
"Ar", 1.77,
"K", 0.86,
"Ca", 1.54,
"Sc", 2.99,
"Ti", 4.51,
"V", 6.09,
"Cr", 7.14,
"Mn", 7.44,
"Fe", 7.87,
"Co", 8.89,
"Ni", 8.91,
"Cu", 8.92,
"Zn", 7.14,
"Ga", 5.91,
"Ge", 5.32,
"As", 5.72,
"Se", 4.19,
"Br", 3.14,
"Kr", 3.10,
"Rb", 1.53,
"Sr", 2.63,
"Y", 4.47,
"Zr", 6.51,
"Nb", 8.58,
"Mo", 10.28,
"Tc", 11.49,
"Ru", 12.45,
"Rh", 12.41,
"Pd", 12.02,
"Ag", 10.49,
"Cd", 8.64,
"In", 7.31,
"Sn", 7.29,
"Sb", 6.69,
"Te", 6.25,
"I", 4.94,
"Xe", 3.80,
"Cs", 1.90,
"Ba", 3.65,
"La", 6.16,
"Ce", 6.77,
"Pr", 6.48,
"Nd", 7.00,
"Pm", 7.22,
"Sm", 7.54,
"Eu", 5.25,
"Gd", 7.89,
"Tb", 8.25,
"Dy", 8.56,
"Ho", 8.78,
"Er", 9.05,
"Tm", 9.32,
"Yb", 6.97,
"Lu", 9.84,
"Hf", 13.31,
"Ta", 16.68,
"W", 19.26,
"Re", 21.03,
"Os", 22.61,
"Ir", 22.65,
"Pt", 21.45,
"Au", 19.32,
"Hg", 13.55,
"Tl", 11.85,
"Pb", 11.34,
"Bi", 9.80,
"Po", 9.20,
"At", 0.10,
"Rn", 0.10,
"Fr", 0.10,
"Ra", 5.50,
"Ac", 10.07,
"Th", 11.72,
"Pa", 15.37,
"U", 18.97,
"", 0.0000
);
return $Dichte{$El};
}
sub Elastof {
my ($El) = @_;
@ -635,7 +533,7 @@ sub Stopicru {
}
sub Densities {
# Database of densities for different compounds
# Database of densities for different compounds and elements
my ($Compound) = @_;
my %Densities = (
@ -669,14 +567,24 @@ sub Densities {
"GaAs",5.32,
"Mn12-Acetate",1.65,
"C60",1.65,
"H",0.08,
"He",0.12,
"Li",0.53,
"Be",1.85,
"B",2.34,
"C",2.26,
"N",1.03,
"O",2.00,
"F",1.11,
"Ne",1.50,
"Na",0.97,
"Mg",1.74,
"Al",2.7,
"Si",2.33,
"P",1.00,
"S",2.07,
"Cl",2.03,
"Ar",1.77,
"K",0.86,
"Ca",1.55,
"Sc",2.99,
@ -691,7 +599,11 @@ sub Densities {
"Zn",7.13,
"Ga",5.91,
"Ge",5.32,
"As",5.72,
"Se",4.79,
"Br",3.14,
"Kr",3.10,
"Rb",1.53,
"Sr",2.54,
"Y",4.47,
"Zr",6.51,
@ -708,11 +620,14 @@ sub Densities {
"Sb",6.68,
"Te",6.24,
"I",4.93,
"Xe",3.80,
"Cs",1.90,
"Ba",3.59,
"La",6.15,
"Ce",6.77,
"Pr",6.77,
"Nd",7.01,
"Pm",7.22,
"Sm",7.52,
"Eu",5.24,
"Gd",7.9,
@ -720,6 +635,7 @@ sub Densities {
"Dy",8.55,
"Ho",8.8,
"Er",9.07,
"Tm",9.32,
"Yb",6.9,
"Lu",9.84,
"Hf",13.31,

122
trimsp/src/TrimSPGUI4/Chem.pm
View File

@ -329,108 +329,6 @@ sub Massof {
}
sub Dichteof {
my ($El) = @_;
my %Dichte = (
"H", 0.08,
"He", 0.12,
"Li", 0.53,
"Be", 1.85,
"B", 2.35,
"C", 3.51,
"N", 1.03,
"O", 2.00,
"F", 1.11,
"Ne", 1.50,
"Na", 0.97,
"Mg", 1.74,
"Al", 2.70,
"Si", 2.33,
"P", 1.00,
"S", 2.07,
"Cl", 2.03,
"Ar", 1.77,
"K", 0.86,
"Ca", 1.54,
"Sc", 2.99,
"Ti", 4.51,
"V", 6.09,
"Cr", 7.14,
"Mn", 7.44,
"Fe", 7.87,
"Co", 8.89,
"Ni", 8.91,
"Cu", 8.92,
"Zn", 7.14,
"Ga", 5.91,
"Ge", 5.32,
"As", 5.72,
"Se", 4.19,
"Br", 3.14,
"Kr", 3.10,
"Rb", 1.53,
"Sr", 2.63,
"Y", 4.47,
"Zr", 6.51,
"Nb", 8.58,
"Mo", 10.28,
"Tc", 11.49,
"Ru", 12.45,
"Rh", 12.41,
"Pd", 12.02,
"Ag", 10.49,
"Cd", 8.64,
"In", 7.31,
"Sn", 7.29,
"Sb", 6.69,
"Te", 6.25,
"I", 4.94,
"Xe", 3.80,
"Cs", 1.90,
"Ba", 3.65,
"La", 6.16,
"Ce", 6.77,
"Pr", 6.48,
"Nd", 7.00,
"Pm", 7.22,
"Sm", 7.54,
"Eu", 5.25,
"Gd", 7.89,
"Tb", 8.25,
"Dy", 8.56,
"Ho", 8.78,
"Er", 9.05,
"Tm", 9.32,
"Yb", 6.97,
"Lu", 9.84,
"Hf", 13.31,
"Ta", 16.68,
"W", 19.26,
"Re", 21.03,
"Os", 22.61,
"Ir", 22.65,
"Pt", 21.45,
"Au", 19.32,
"Hg", 13.55,
"Tl", 11.85,
"Pb", 11.34,
"Bi", 9.80,
"Po", 9.20,
"At", 0.10,
"Rn", 0.10,
"Fr", 0.10,
"Ra", 5.50,
"Ac", 10.07,
"Th", 11.72,
"Pa", 15.37,
"U", 18.97,
"", 0.0000
);
return $Dichte{$El};
}
sub Elastof {
my ($El) = @_;
@ -635,7 +533,7 @@ sub Stopicru {
}
sub Densities {
# Database of densities for different compounds
# Database of densities for different compounds and elements
my ($Compound) = @_;
my %Densities = (
@ -669,14 +567,24 @@ sub Densities {
"GaAs",5.32,
"Mn12-Acetate",1.65,
"C60",1.65,
"H",0.08,
"He",0.12,
"Li",0.53,
"Be",1.85,
"B",2.34,
"C",2.26,
"N",1.03,
"O",2.00,
"F",1.11,
"Ne",1.50,
"Na",0.97,
"Mg",1.74,
"Al",2.7,
"Si",2.33,
"P",1.00,
"S",2.07,
"Cl",2.03,
"Ar",1.77,
"K",0.86,
"Ca",1.55,
"Sc",2.99,
@ -691,7 +599,11 @@ sub Densities {
"Zn",7.13,
"Ga",5.91,
"Ge",5.32,
"As",5.72,
"Se",4.79,
"Br",3.14,
"Kr",3.10,
"Rb",1.53,
"Sr",2.54,
"Y",4.47,
"Zr",6.51,
@ -708,11 +620,14 @@ sub Densities {
"Sb",6.68,
"Te",6.24,
"I",4.93,
"Xe",3.80,
"Cs",1.90,
"Ba",3.59,
"La",6.15,
"Ce",6.77,
"Pr",6.77,
"Nd",7.01,
"Pm",7.22,
"Sm",7.52,
"Eu",5.24,
"Gd",7.9,
@ -720,6 +635,7 @@ sub Densities {
"Dy",8.55,
"Ho",8.8,
"Er",9.07,
"Tm",9.32,
"Yb",6.9,
"Lu",9.84,
"Hf",13.31,