LCOV - code coverage report
Current view: top level - global - constants.f90 (source / functions) Hit Total Coverage
Test: combined.info Lines: 6 6 100.0 %
Date: 2019-09-08 04:53:50 Functions: 2 2 100.0 %

          Line data    Source code
       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
       3             : ! This file is part of FLEUR and available as free software under the conditions
       4             : ! of the MIT license as expressed in the LICENSE file in more detail.
       5             : !--------------------------------------------------------------------------------
       6             : 
       7             : MODULE m_constants
       8             : 
       9             :    IMPLICIT NONE
      10             : 
      11             :    INTEGER,          PARAMETER :: noState_const = 0
      12             :    INTEGER,          PARAMETER :: coreState_const = 1
      13             :    INTEGER,          PARAMETER :: valenceState_const = 2
      14             :    INTEGER,          PARAMETER :: lmaxU_const = 3
      15             :    REAL,             PARAMETER :: pi_const=3.1415926535897932
      16             :    REAL,             PARAMETER :: tpi_const=2.*3.1415926535897932
      17             :    REAL,             PARAMETER :: fpi_const=4.*3.1415926535897932
      18             :    REAL,             PARAMETER :: sfp_const=sqrt(4.*3.1415926535897932)
      19             :    complex,          parameter :: ImagUnit=(0.0,1.0)
      20             :    REAL,             PARAMETER :: hartree_to_ev_const=27.21138602 ! value from 2014 CODATA recommended values. Uncertainty is 0.00000017
      21             :    REAL,             PARAMETER :: eVac0Default_const = -0.25
      22             :    CHARACTER(len=9), PARAMETER :: version_const = 'fleur 30'
      23             :    CHARACTER(len=49), PARAMETER :: version_const_MaX = '     MaX-Release 3.1          (www.max-centre.eu)'
      24             : 
      25             :    INTEGER, PARAMETER :: POTDEN_TYPE_OTHER     = 0    ! POTDEN_TYPE <= 0 ==> undefined
      26             :    INTEGER, PARAMETER :: POTDEN_TYPE_POTTOT    = 1    ! 0 < POTDEN_TYPE <= 1000 ==> potential
      27             :    INTEGER, PARAMETER :: POTDEN_TYPE_POTCOUL   = 2
      28             :    INTEGER, PARAMETER :: POTDEN_TYPE_POTX      = 3
      29             :    INTEGER, PARAMETER :: POTDEN_TYPE_POTYUK    = 4
      30             :    INTEGER, PARAMETER :: POTDEN_TYPE_EnergyDen = 5
      31             :    INTEGER, PARAMETER :: POTDEN_TYPE_DEN       = 1001 ! 1000 < POTDEN_TYPE ==> density
      32             : 
      33             :    CHARACTER(2),DIMENSION(0:103),PARAMETER :: namat_const=(/&
      34             :         'va',' H','He','Li','Be',' B',' C',' N',' O',' F','Ne',&
      35             :         'Na','Mg','Al','Si',' P',' S','Cl','Ar',' K','Ca','Sc','Ti',&
      36             :         ' V','Cr','Mn','Fe','Co','Ni','Cu','Zn','Ga','Ge','As','Se',&
      37             :         'Br','Kr','Rb','Sr',' Y','Zr','Nb','Mo','Tc','Ru','Rh','Pd',&
      38             :         'Ag','Cd','In','Sn','Sb','Te',' I','Xe','Cs','Ba','La','Ce',&
      39             :         'Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb',&
      40             :         'Lu','Hf','Ta',' W','Re','Os','Ir','Pt','Au','Hg','Tl','Pb',&
      41             :         'Bi','Po','At','Rn','Fr','Ra','Ac','Th','Pa',' U','Np','Pu',&
      42             :         'Am','Cm','Bk','Cf','Es','Fm','Md','No','Lw'/)
      43             : 
      44             :    CHARACTER(7),DIMENSION(29),PARAMETER :: coreStateList_const=(/&
      45             :         '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',&
      46             :         '(3p1/2)','(3p3/2)','(4s1/2)','(3d3/2)','(3d5/2)',&
      47             :         '(4p1/2)','(4p3/2)','(5s1/2)','(4d3/2)','(4d5/2)',&
      48             :         '(5p1/2)','(5p3/2)','(6s1/2)','(4f5/2)','(4f7/2)',&
      49             :         '(5d3/2)','(5d5/2)','(6p1/2)','(6p3/2)','(7s1/2)',&
      50             :         '(5f5/2)','(5f7/2)','(6d3/2)','(6d5/2)' /)
      51             : 
      52             :    INTEGER,DIMENSION(29),PARAMETER :: coreStateNumElecsList_const=(/& ! This is the number of electrons per spin
      53             :          1, 1, 1, 2, 1, 1, 2, 1, 2, 3, 1, 2, 1, 2,&
      54             :          3, 1, 2, 1, 3, 4, 2, 3, 1, 2, 1, 3, 4, 2, 3/)
      55             : 
      56             :    INTEGER,DIMENSION(29),PARAMETER :: coreStateNprncList_const=(/&
      57             :          1, 2, 2, 2, 3, 3, 3, 4, 3, 3, 4, 4, 5, 4, 4,&
      58             :          5, 5, 6, 4, 4, 5, 5, 6, 6, 7, 5, 5, 6, 6/)
      59             :    INTEGER,DIMENSION(29),PARAMETER :: coreStateKappaList_const=(/&
      60             :         -1,-1, 1,-2,-1, 1,-2,-1, 2,-3, 1,-2,-1, 2,-3,&
      61             :          1,-2,-1, 3,-4, 2,-3, 1,-2,-1, 3,-4, 2,-3/)
      62             : 
      63             :    CHARACTER(4),DIMENSION(6),PARAMETER :: nobleGasConfigList_const=(/'[He]','[Ne]','[Ar]','[Kr]','[Xe]','[Rn]'/)
      64             : 
      65             :    INTEGER,DIMENSION(6),PARAMETER :: nobleGasNumStatesList_const=(/1, 4, 7, 12, 17, 24/)
      66             : 
      67             :    CONTAINS
      68             : 
      69       85026 :    REAL PURE FUNCTION pimach()
      70             :       IMPLICIT NONE
      71             :       !  This subprogram supplies the value of the constant PI correct to
      72             :       !  machine precision where
      73             : 
      74             :       !  PI=3.1415926535897932384626433832795028841971693993751058209749446
      75             : 
      76       85026 :       pimach = 3.1415926535897932
      77       85026 :    END FUNCTION pimach
      78             : 
      79       40195 :    REAL ELEMENTAL FUNCTION c_light(fac)
      80             :       IMPLICIT NONE
      81             :       !  This subprogram supplies the value of c according to
      82             :       !  NIST standard 13.1.99 
      83             :       !  Hartree and Rydbergs changed by fac = 1.0 or 2.0
      84             : 
      85             :       REAL, INTENT (IN) :: fac
      86       40195 :       c_light = 137.0359895e0 * fac 
      87             :       !c_light = 1e6*fac
      88       40195 :    END FUNCTION c_light
      89             : 
      90             : END MODULE m_constants

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