mirror of https://gitlab.com/QEF/q-e.git
50 lines
1.7 KiB
Fortran
50 lines
1.7 KiB
Fortran
!
|
|
! Copyright (C) 2015-2016 Satomichi Nishihara
|
|
!
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!--------------------------------------------------------------------------
|
|
MODULE molecule_const
|
|
!--------------------------------------------------------------------------
|
|
!
|
|
! ... this module defines constatns used for molecule_type
|
|
!
|
|
USE constants, ONLY : RYDBERG_SI, BOHR_RADIUS_CM
|
|
USE kinds, ONLY : DP
|
|
!
|
|
IMPLICIT NONE
|
|
SAVE
|
|
PRIVATE
|
|
!
|
|
! ... avogadro number
|
|
REAL(DP), PARAMETER :: AVOGADRO = 6.022142E+23_DP
|
|
! ... 1 cal = (CAL_TO_J) * J
|
|
REAL(DP), PARAMETER :: CAL_TO_J = 4.1868_DP
|
|
! ... 1 bohr^3 = (BOHR3_CM3) * cm^3
|
|
REAL(DP), PARAMETER :: BOHR3_CM3 = BOHR_RADIUS_CM * BOHR_RADIUS_CM * BOHR_RADIUS_CM
|
|
! ... 1 bohr^3 = (BOHR3_L) * L
|
|
REAL(DP), PARAMETER :: BOHR3_L = BOHR3_CM3 / 1000.0_DP
|
|
!
|
|
! ... units of energy
|
|
! ... 1 Ry = (RY_TO_KJMOL) * kJ mol^-1
|
|
REAL(DP), PARAMETER :: RY_TO_KJMOLm1 = RYDBERG_SI * AVOGADRO / 1000.0_DP
|
|
! ... 1 Ry = (RY_TO_KCALMOL) * kcal mol^-1
|
|
REAL(DP), PARAMETER :: RY_TO_KCALMOLm1 = RY_TO_KJMOLm1 / CAL_TO_J
|
|
!
|
|
! ... units of density
|
|
! ... 1 bohr^-3 = (BOHRm3_TO_MOLCMm3) * mol cm^-3
|
|
REAL(DP), PARAMETER :: BOHRm3_TO_MOLCMm3 = 1.0_DP / AVOGADRO / BOHR3_CM3
|
|
! ... 1 bohr^-3 = (BOHRm3_TO_MOLLm1) * mol L^-1
|
|
REAL(DP), PARAMETER :: BOHRm3_TO_MOLLm1 = 1.0_DP / AVOGADRO / BOHR3_L
|
|
!
|
|
! ... public components
|
|
PUBLIC :: RY_TO_KJMOLm1
|
|
PUBLIC :: RY_TO_KCALMOLm1
|
|
PUBLIC :: BOHRm3_TO_MOLCMm3
|
|
PUBLIC :: BOHRm3_TO_MOLLm1
|
|
!
|
|
END MODULE molecule_const
|