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Added the the Hartree and Bohr value in SI, and defined the atomic units to GPa conversion. #76

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merged 5 commits into from
May 8, 2024
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Added the the Hartree and Bohr value in SI, and defined the atomic units to GPa conversion. #76

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a419774
Added the the Hartree and Bohr value in SI, and defined the atomic un…
Minotakm May 7, 2024
e85d768
Update src/qe_tools/_constants.py
Minotakm May 8, 2024
dff88f0
Update src/qe_tools/_constants.py
Minotakm May 8, 2024
8d585e7
Update src/qe_tools/_constants.py
Minotakm May 8, 2024
371187a
Update src/qe_tools/_constants.py
Minotakm May 8, 2024
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4 changes: 4 additions & 0 deletions src/qe_tools/_constants.py
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Expand Up @@ -23,6 +23,9 @@
timeau_to_sec=2.418884326155573e-17,
invcm_to_THz=0.0299792458,

## Values taken from https://gitlab.com/QEF/q-e/-/blob/develop/Modules/constants.f90
ha_si=4.3597447222071e-18, # J
bohr_si=0.529177210903e-10, # m
# From the definition of Quantum ESPRESSO, conversion from atomic mass
# units to Rydberg units:
# REAL(DP), PARAMETER :: AMU_SI = 1.660538782E-27_DP ! Kg
Expand All @@ -34,3 +37,4 @@

DEFAULT.hartree_to_ev = DEFAULT.ry_to_ev * 2.
DEFAULT.bohr_si = DEFAULT.bohr_to_ang * DEFAULT.ang_to_m
DEFAULT.au_gpa = DEFAULT.ha_si / (DEFAULT.bohr_si**3.) / 1.0e9
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