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updates header guards from qcelemental

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loriab committed Sep 29, 2018
1 parent 0f7c857 commit 53e9dde0ccc38d3ccf265a23b5a6d14070ec906d
Showing with 11 additions and 12 deletions.
  1. +5 −3 psi4/include/psi4/masses.h
  2. +6 −9 psi4/include/psi4/physconst.h
@@ -62,11 +62,13 @@
#ifndef _psi_include_masses_h_
#define _psi_include_masses_h_
#ifndef _qcelemental_masses_h_
#define _qcelemental_masses_h_
/* This file is autogenerated from the QCElemental python module */
static const char *atomic_labels[] = {
"GH", "H", "HE", "LI", "BE", "B", "C", "N", "O", "F", "NE", "NA", "MG", "AL", "SI", "P", "S",
"X", "H", "HE", "LI", "BE", "B", "C", "N", "O", "F", "NE", "NA", "MG", "AL", "SI", "P", "S",
"CL", "AR", "K", "CA", "SC", "TI", "V", "CR", "MN", "FE", "CO", "NI", "CU", "ZN", "GA", "GE", "AS",
"SE", "BR", "KR", "RB", "SR", "Y", "ZR", "NB", "MO", "TC", "RU", "RH", "PD", "AG", "CD", "IN", "SN",
"SB", "TE", "I", "XE", "CS", "BA", "LA", "CE", "PR", "ND", "PM", "SM", "EU", "GD", "TB", "DY", "HO",
@@ -51,16 +51,12 @@
#ifndef _psi_include_physconst_h_
#define _psi_include_physconst_h_
#ifndef _qcelemental_physconst_h_
#define _qcelemental_physconst_h_
* This file is autogenerated from qcelemental python module
* Make sure that you comment any new additions to this, so they are inlined into the manual
* as well as the python file. Note the format of the existing comment markers.
/* This file is autogenerated from the QCElemental python module */
// clang-format off
/* clang-format off */
#define pc_pi 3.14159265358979323846264338327950288
#define pc_twopi 6.283185307179586476925286767
#define pc__220_lattice_spacing_of_silicon 1.920155714E-10 /*- {220} lattice spacing of silicon [m] uncertainty=0.000 0032 e-12 -*/
@@ -425,7 +421,8 @@
#define pc_e0 8.854187817E-12 /*- e0 [F m^-1] Vacuum permittivity (Fm$^{-1}$) -*/
#define pc_na 6.022140857E+23 /*- na [mol^-1] Avogadro's number -*/
#define pc_me 9.10938356E-31 /*- me [kg] Electron rest mass (in kg) -*/
// clang-format on
/* clang-format on */
/* For Cray X1 compilers */
#ifndef M_PI
#define M_PI 3.14159265358979323846

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