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add conversions
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Kevin Moore committed Mar 18, 2022
1 parent 8704b93 commit 047ff27
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8 changes: 8 additions & 0 deletions phydat/phycon.py
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KJ2KCAL = qcc.conversion_factor('kJ/mol', 'kcal/mol')
KJ2EH = qcc.conversion_factor('kJ/mol', 'hartree')
EH2KJ = qcc.conversion_factor('hartree', 'kJ/mol')
EH2J = qcc.conversion_factor('hartree', 'J')
J2EH = qcc.conversion_factor('J', 'hartree')
K2EH = qcc.conversion_factor('kelvin', 'hartree')
KEL2CAL = qcc.conversion_factor('kelvin', 'cal/mol')
WAVEN2KCAL = qcc.conversion_factor('wavenumber', 'kcal/mol')
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EH2WAVEN = qcc.conversion_factor('hartree', 'wavenumber')
EH2KJ = qcc.conversion_factor('hartree', 'kJ/mol')
EH2K = qcc.conversion_factor('hartree', 'kelvin')
WAVEN2J = qcc.conversion_factor('wavenumber', 'hartree')
J2WAVEN = qcc.conversion_factor('hartree', 'wavenumber')

# Length/Angle Conversion Factors
ANG2BOHR = qcc.conversion_factor('angstrom', 'bohr')
BOHR2ANG = qcc.conversion_factor('bohr', 'angstrom')
ANG2M = qcc.conversion_factor('angstrom', 'meter')
M2ANG = qcc.conversion_factor('meter', 'angstrom')
BOHR2M = qcc.conversion_factor('bohr', 'meter')
M2BOHR = qcc.conversion_factor('meter', 'bohr')
BOHR2CM = 5.29177e-9
DEG2RAD = qcc.conversion_factor('degree', 'radian')
RAD2DEG = qcc.conversion_factor('radian', 'degree')
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