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quantum-espresso/Modules/constants.f90

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- many small changes ( comments and standartd output layout ) - some new pseudo - some new cp_examples - NEW shared module constants, this is the merge of FPMD and PW constants module - NEW fpmd2upf pseudo converter (from fpmd format to upf ) carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 06:39:33 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
! Copyright (C) 2002-2006 Quantum-Espresso group
- many small changes ( comments and standartd output layout ) - some new pseudo - some new cp_examples - NEW shared module constants, this is the merge of FPMD and PW constants module - NEW fpmd2upf pseudo converter (from fpmd format to upf ) carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
2003-01-27 06:39:33 +08:00
! 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 .
!
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!----------------------------------------------------------------------------
MODULE constants
!----------------------------------------------------------------------------
!
dbl => DP (defined as previously dbl was) syntax for declarations: real(DP), without "kind=" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 22:09:42 +08:00
USE kinds, ONLY : DP
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
! ... The constants needed everywhere
!
IMPLICIT NONE
!
SAVE
!
Some cleanup of unit conversion variables (more to come): scmass => amu_au , au => autoev git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3183 c92efa57-630b-4861-b058-cf58834340f0
2006-06-16 18:10:53 +08:00
! ... Mathematical constants
!
REAL(DP), PARAMETER :: pi = 3.14159265358979323846_DP
REAL(DP), PARAMETER :: tpi= 2.0_DP * pi
REAL(DP), PARAMETER :: fpi= 4.0_DP * pi
REAL(DP), PARAMETER :: sqrtpi = 1.77245385090551602729_DP
REAL(DP), PARAMETER :: sqrtpm1= 1.0_DP / sqrtpi
REAL(DP), PARAMETER :: sqrt2 = 1.41421356237309504880_DP
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
! ... Physical constants, SI (NIST CODATA 2002)
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
REAL(DP), PARAMETER :: H_PLANCK_SI = 6.6260693D-34 ! J s
REAL(DP), PARAMETER :: K_BOLTZMANN_SI = 1.3806505D-23 ! J K^-1
REAL(DP), PARAMETER :: ELECTRON_SI = 1.60217653D-19 ! C
REAL(DP), PARAMETER :: ELECTRONVOLT_SI = 1.60217653D-19 ! J
REAL(DP), PARAMETER :: ELECTRONMASS_SI = 9.1093826D-31 ! Kg
REAL(DP), PARAMETER :: HARTREE_SI = 4.35974417D-18 ! J
REAL(DP), PARAMETER :: RYDBERG_SI = HARTREE_SI/2.0_DP! J
REAL(DP), PARAMETER :: BOHR_RADIUS_SI = 0.5291772108D-10 ! m
REAL(DP), PARAMETER :: AMU_SI = 1.66053886D-27 ! Kg
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
! ... Physical constants, atomic units:
! ... AU for "Hartree" atomic units (e = m = hbar = 1)
! ... RY for "Rydberg" atomic units (e^2=2, m=1/2, hbar=1)
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
REAL(DP), PARAMETER :: K_BOLTZMANN_AU = K_BOLTZMANN_SI / HARTREE_SI
REAL(DP), PARAMETER :: K_BOLTZMANN_RY = K_BOLTZMANN_SI / RYDBERG_SI
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
! ... Unit conversion factors: energy and masses
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
REAL(DP), PARAMETER :: AUTOEV = HARTREE_SI / ELECTRONVOLT_SI
REAL(DP), PARAMETER :: RYTOEV = AUTOEV / 2.0_DP
REAL(DP), PARAMETER :: AMU_AU = AMU_SI / ELECTRONMASS_SI
REAL(DP), PARAMETER :: AMU_RY = AMU_AU / 2.0_DP
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
! ... Unit conversion factors: atomic unit of time, in s and ps
Added eps16 (1.0D-16) and eps32 (1.0D-32). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@368 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 19:35:48 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
REAL(DP), PARAMETER :: AU_SEC = H_PLANCK_SI/tpi/HARTREE_SI
REAL(DP), PARAMETER :: AU_PS = AU_SEC * 1.0D+12
Added eps16 (1.0D-16) and eps32 (1.0D-32). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@368 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 19:35:48 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
! ... Unit conversion factors: pressure (1 Pa = 1 J/m^3, 1GPa = 10 Kbar )
Added eps16 (1.0D-16) and eps32 (1.0D-32). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@368 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 19:35:48 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
REAL(DP), PARAMETER :: AU_GPA = HARTREE_SI / BOHR_RADIUS_SI ** 3 &
/ 1.0D+9
REAL(DP), PARAMETER :: RY_KBAR = 10.0_dp * AU_GPA / 2.0_dp
!
! ... Unit conversion factors: 1 debye = 10^-18 esu*cm
! ... = 3.3356409519*10^-30 C*m
! ... = 0.208194346 e*A
! ... ( 1 esu = (0.1/c) Am, c=299792458 m/s)
!
Fixed factor 10 error in Debye iintroduced by recent cleanup of constants k_boltzman_au => k_boltzmann_au git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3365 c92efa57-630b-4861-b058-cf58834340f0
2006-09-07 21:04:29 +08:00
REAL(DP), PARAMETER :: DEBYE_SI = 3.3356409519 * 1.0D-30 ! C*m
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
REAL(DP), PARAMETER :: AU_DEBYE = ELECTRON_SI * BOHR_RADIUS_SI / &
More cleanup from Axel: - replace variables that have the names of keywords: IF (this should make the code non-compilable!), INT, SCALE. - CALL getenv -> CALL get_env (which is the only place to call getenv(). BTW, newer fortran standards now recommend to use CALL get_environment_variable, so it might be needed to have only one platform dependend place) - makefile cleanup in VIB (more consistent with subdirs, not yet perfect). - whitespace fix (avoid tabs!). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3591 c92efa57-630b-4861-b058-cf58834340f0
2006-12-11 18:19:53 +08:00
DEBYE_SI
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
!
REAL(DP), PARAMETER :: eV_to_kelvin = ELECTRONVOLT_SI / K_BOLTZMANN_SI
REAL(DP), PARAMETER :: ry_to_kelvin = RYDBERG_SI / K_BOLTZMANN_SI
Added eps16 (1.0D-16) and eps32 (1.0D-32). C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@368 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 19:35:48 +08:00
!
! ... zero up to a given accuracy
!
dbl => DP (defined as previously dbl was) syntax for declarations: real(DP), without "kind=" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 22:09:42 +08:00
REAL(DP), PARAMETER :: eps4 = 1.0D-4
some small additions to pw2wannier90. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3014 c92efa57-630b-4861-b058-cf58834340f0
2006-04-11 23:38:24 +08:00
REAL(DP), PARAMETER :: eps6 = 1.0D-6
dbl => DP (defined as previously dbl was) syntax for declarations: real(DP), without "kind=" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 22:09:42 +08:00
REAL(DP), PARAMETER :: eps8 = 1.0D-8
REAL(DP), PARAMETER :: eps14 = 1.0D-14
REAL(DP), PARAMETER :: eps16 = 1.0D-16
REAL(DP), PARAMETER :: eps32 = 1.0D-32
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Some cleanup of unit conversion variables (more to come): scmass => amu_au , au => autoev git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3183 c92efa57-630b-4861-b058-cf58834340f0
2006-06-16 18:10:53 +08:00
REAL(DP), PARAMETER :: gsmall = 1.0d-12
!
REAL(DP), PARAMETER :: e2 = 2.D0 ! the square of the electron charge
REAL(DP), PARAMETER :: degspin = 2.D0 ! the number of spins per level
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
!
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
!!!!!! COMPATIBIILITY
!
REAL(DP), PARAMETER :: amconv = AMU_RY
REAL(DP), PARAMETER :: uakbar = RY_KBAR
Cleanup in constants: factem => 1/k_boltzmann Some unused formats removed git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3380 c92efa57-630b-4861-b058-cf58834340f0
2006-09-13 01:11:36 +08:00
REAL(DP), PARAMETER :: bohr_radius_cm = bohr_radius_si * 100.0
REAL(DP), PARAMETER :: BOHR_RADIUS_ANGS = bohr_radius_cm * 1.0D8
Cleanup of physical constants and conversion factors (to be completed) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
2006-08-31 00:32:10 +08:00
REAL(DP), PARAMETER :: ANGSTROM_AU = 1.0/BOHR_RADIUS_ANGS
REAL(DP), PARAMETER :: DIP_DEBYE = AU_DEBYE
REAL(DP), PARAMETER :: AU_TERAHERTZ = AU_PS
REAL(DP), PARAMETER :: AU_TO_OHMCMM1 = 46000.0D0 ! (ohm cm)^-1
!
eV_to_kelvin PARAMETER added. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:41:05 +08:00
END MODULE constants