Psi4
include/psi4/physconst.h
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1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
7  *
8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
11  * This file is part of Psi4.
12  *
13  * Psi4 is free software; you can redistribute it and/or modify
14  * it under the terms of the GNU Lesser General Public License as published by
15  * the Free Software Foundation, version 3.
16  *
17  * Psi4 is distributed in the hope that it will be useful,
18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20  * GNU Lesser General Public License for more details.
21  *
22  * You should have received a copy of the GNU Lesser General Public License along
23  * with Psi4; if not, write to the Free Software Foundation, Inc.,
24  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25  *
26  * @END LICENSE
27  */
28 
29 /*
30 ** PHYSCONST.H : Includes physical constants
31 ** D. Sherrill, April 1993
32 ** Edward F. Valeev, March 1998
33 */
34 
35 /* revised 5/7/93 to agree w/ 1986 CODATA
36  * recommended values J. Phys. Chem. Ref. Data 17, 1795 (1988)
37  * all values revised
38  *
39  * revised 4/28/02 to agree with NIST online database
40  * updated au2amu, hartree2J, hartree2wavenumbers
41  *
42  * revised 10/28/02 by TDC to include vacuum permittivity (_e0)
43  * Avagadro's number (_na).
44  *
45  * Added electron rest mass from NIST database 6/27/03.
46  * -TDC
47  */
48 
49 #ifndef _psi_include_physconst_h_
50 #define _psi_include_physconst_h_
51 
52 /*
53  * Make sure that you comment any new additions to this, so they are inlined into the manual
54  * as well as the phyconst.py python file. Note the format of the existing comment markers.
55  */
56 #define pc_pi 3.14159265358979323846264338327950288
57 #define pc_twopi 6.2831853071795862320E0
58 #define pc_h 6.62606896E-34 /*- The Planck constant (Js) -*/
59 #define pc_c 2.99792458E8 /*- Speed of light (ms$^{-1}$) -*/
60 #define pc_kb 1.3806504E-23 /*- The Boltzmann constant (JK$^{-1}$) -*/
61 #define pc_R 8.314472 /*- Universal gas constant (JK$^{-1}$mol$^{-1}$) -*/
62 #define pc_bohr2angstroms 0.52917720859 /*- Bohr to Angstroms conversion factor -*/
63 #define pc_bohr2m 0.52917720859E-10 /*- Bohr to meters conversion factor -*/
64 #define pc_bohr2cm 0.52917720859E-8 /*- Bohr to centimeters conversion factor -*/
65 #define pc_amu2g 1.660538782E-24 /*- Atomic mass units to grams conversion factor -*/
66 #define pc_amu2kg 1.660538782E-27 /*- Atomic mass units to kg conversion factor -*/
67 #define pc_au2amu 5.485799097E-4 /*- Atomic units (m$@@e$) to atomic mass units conversion factor -*/
68 #define pc_hartree2J 4.359744E-18 /*- Hartree to joule conversion factor -*/
69 #define pc_hartree2aJ 4.359744 /*- Hartree to attojoule (10$^{-18}$J) conversion factor -*/
70 #define pc_cal2J 4.184 /*- Calorie to joule conversion factor -*/
71 #define pc_dipmom_au2si 8.47835281E-30 /*- Atomic units to SI units (Cm) conversion factor for dipoles -*/
72 #define pc_dipmom_au2debye 2.54174623 /*- Atomic units to Debye conversion factor for dipoles -*/
73 #define pc_dipmom_debye2si 3.335640952E-30 /*- Debye to SI units (Cm) conversion factor for dipoles -*/
74 #define pc_c_au 137.035999679 /*- Speed of light in atomic units -*/
75 #define pc_hartree2ev 27.21138 /*- Hartree to eV conversion factor -*/
76 #define pc_hartree2wavenumbers 219474.6 /*- Hartree to cm$^{-1}$ conversion factor -*/
77 #define pc_hartree2kcalmol 627.5095 /*- Hartree to kcal mol$^{-1}$ conversion factor -*/
78 #define pc_hartree2kJmol 2625.500 /*- Hartree to kilojoule mol$^{-1}$ conversion factor -*/
79 #define pc_hartree2MHz 6.579684E9 /*- Hartree to MHz conversion factor -*/
80 #define pc_kcalmol2wavenumbers 349.7551 /*- kcal mol$^{-1}$ to cm$^{-1}$ conversion factor -*/
81 #define pc_e0 8.854187817E-12 /*- Vacuum permittivity (Fm$^{-1}$)-*/
82 #define pc_na 6.02214179E23 /*- Avagadro's number -*/
83 #define pc_me 9.10938215E-31 /*- Electron rest mass (in kg)-*/
84 
85 /* For Cray X1 compilers */
86 #ifndef M_PI
87 #define M_PI 3.14159265358979323846
88 #endif
89 
90 #endif /* header guard */