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add some conversions factors

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Yann Damour 2023-03-11 22:12:48 +01:00
parent 7474d39574
commit 8f8001fd09
1 changed files with 22 additions and 12 deletions
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34
src/utils/units.irp.f
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@ -1,22 +1,32 @@
BEGIN_PROVIDER [double precision, ha_to_ev]
&BEGIN_PROVIDER [double precision, au_to_D]
&BEGIN_PROVIDER [double precision, planck_cte]
&BEGIN_PROVIDER [double precision, light_speed]
&BEGIN_PROVIDER [double precision, Ha_to_J]
&BEGIN_PROVIDER [double precision, Ha_to_nm]
implicit none
BEGIN_DOC
! Converstion from Hartree to eV
! Some conversion between different units
END_DOC
ha_to_ev = 27.211396641308d0
END_PROVIDER
BEGIN_PROVIDER [double precision, au_to_D]
implicit none
BEGIN_DOC
! Converstion from au to Debye
END_DOC
! Hartree to eV
Ha_to_eV = 27.211396641308d0
! au to Debye
au_to_D = 2.5415802529d0
END_PROVIDER
! Planck's constant in SI units
planck_cte = 6.62606957d-34
! Light speed in SI units
light_speed = 2.99792458d10
! Hartree to Joule
Ha_to_J = 4.35974434d-18
! Hartree to nm
Ha_to_nm = 1d9 * (planck_cte * light_speed) / Ha_to_J
END_PROVIDER