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module types
implicit none
private
public dp
integer, parameter :: dp = kind(0.d0)
end module
module constants
! Some constants
use types, only: dp
implicit none
private
public pi, e_, i_, bohr2ang, ang2bohr, Ha2eV, kB, K2au, density2gcm3, u2au, &
s2au, kJmol2Ha
! Constants contain more digits than double precision, so that
! they are rounded correctly. Single letter constants contain underscore so
! that they do not clash with user variables ("e" and "i" are frequently used as
! loop variables)
real(dp), parameter :: pi = 3.1415926535897932384626433832795_dp
real(dp), parameter :: e_ = 2.7182818284590452353602874713527_dp
complex(dp), parameter :: i_ = (0, 1)
real(dp), parameter :: Na = 6.02214129e23_dp ! Avogadro constant
! Standard uncertainty 0.00000027 (Source: 2010 CODATA)
real(dp), parameter :: Ha2eV = 27.21138505_dp ! 1 Ha = (1 * Ha2eV) eV
! Standard uncertainty is 0.00000060 eV (Source: 2010 CODATA)
real(dp), parameter :: J2Ha = 2.29371248e17_dp ! 1 J = (1 * J2Ha) Ha
! Standard uncertainty is 0.00000010 eV (Source: 2010 CODATA)
! Reduced Planck constant
real(dp), parameter :: hbar = 1.054571726e-34_dp ! [J s]
! Standard uncertainty is 0.000000047 eV (Source: 2010 CODATA)
! Covert Ha to cm^{-1} (energy equivalent)
! 1 Ha = (1 * Ha2invcm) cm^{-1}
real(dp), parameter :: Ha2invcm = 219474.6313708_dp
! Standard uncertainty is 0.0000011 cm^{-1} (Source: 2010 CODATA)
real(dp), parameter :: kB = 1.3806488e-23_dp ! Boltzmann constant [J/K]
! Standard uncertainty is 0.0000013 J/K (Source: 2010 CODATA)
real(dp), parameter :: me = 9.10938291e-31_dp ! electron rest mass [kg]
! Standard uncertainty is 0.00000040 eV (Source: 2010 CODATA)
! Converts K to a.u.:
real(dp), parameter :: K2au = J2Ha*kB ! 1 K = (1 * K2au) a.u.
! Conversion between Bohr (Hartree atomic units) and Angstrom
real(dp), parameter :: bohr2ang = 0.529177249_dp
real(dp), parameter :: ang2bohr = 1 / bohr2ang
! Converts eV to kcal/mol, it is assumed, that the number in eV is given per
! molecule. 1 eV = (1 * eV2kcalmol) kcal/mol
real(dp), parameter :: kcalmol2kJmol = 4.184_dp
real(dp), parameter :: kJmol2Ha = 1000 * J2Ha / Na
! Converts density from a.u. to g/cm^3
real(dp), parameter :: density2gcm3 = me*1e3_dp / (bohr2ang*1e-8_dp)**3
! Converts u (atomic mass unit) to a.u.
real(dp), parameter :: u2au = 1 / (Na * me * 1e3_dp)
! Converts s to a.u.
real(dp), parameter :: s2au = 1 / (J2Ha*hbar)
end module
program modules_03
use constants, only: Ha2eV
print *, Ha2eV
end program
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