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Updated reference files of the tutorial. In addition an debug line wa…
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…s removed from input.cpp.
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ttadano committed Feb 29, 2016
1 parent b58d360 commit 2c0ba3d
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Showing 3 changed files with 1,281 additions and 1,282 deletions.
1 change: 0 additions & 1 deletion alm/input.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -599,7 +599,6 @@ void Input::parse_cutoff_radii()

for (order = 0; order < maxorder; ++order) {
// Accept any strings starting with 'N' or 'n' as 'None'
std::cout << cutoff_line[order+1] << std::endl;
if ((cutoff_line[order+1][0] == 'N') || (cutoff_line[order+1][0] == 'n')) {
// Minus value for cutoff radius.
// This is a flag for neglecting cutoff radius
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17 changes: 8 additions & 9 deletions example/Si/reference/si222.fcs
Original file line number Diff line number Diff line change
@@ -1,12 +1,11 @@
******************** Force Constants (FCs) ********************
* Force constants are printed in Rydberg atomic units. *
* FC2: Ry/a0^2 FC3: Ry/a0^3 FC4: Ry/a0^4 etc. *
* FC?: Ry/a0^? *
* a0= Bohr radius *
* *
* The value shown in the last column is the distance *
* between the most distant atomic pairs. *
***************************************************************
*********************** Force Constants (FCs) ***********************
* Force constants are printed in Rydberg atomic units. *
* FC2: Ry/a0^2 FC3: Ry/a0^3 FC4: Ry/a0^4 etc. *
* FC?: Ry/a0^? a0 = Bohr radius *
* *
* The value shown in the last column is the distance *
* between the most distant atomic pairs. *
*********************************************************************

----------------------------------------------------------------------
Index FCs P Pairs Distance [Bohr]
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