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iafoss
2020-05-18 17:28:48 -04:00
parent be93ef7b20
commit e26be18b1e
66 changed files with 3277 additions and 3532 deletions
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38
lib/mesont/TPMLib.f90
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@ -15,7 +15,7 @@
module TPMLib !*************************************************************************************
!
! TMD Library: Basic constants, types, and mathematical functions
! Basic constants, types, and mathematical functions.
!
!---------------------------------------------------------------------------------------------------
!
@ -41,20 +41,20 @@ implicit none
! Physical unit constants
!---------------------------------------------------------------------------------------------------
real(c_double), parameter :: K_AMU = 1.66056E-27 ! a.m.u. (atomic mass unit, Dalton)
real(c_double), parameter :: K_EV = 1.60217646e-19 ! eV (electron-volt)
real(c_double), parameter :: K_AMU = 1.66056E-27 ! a.m.u. (atomic mass unit, Dalton)
real(c_double), parameter :: K_EV = 1.60217646e-19 ! eV (electron-volt)
real(c_double), parameter :: K_MDLU = 1.0E-10 ! MD length unit (m)
real(c_double), parameter :: K_MDEU = K_EV ! MD energy unit (J)
real(c_double), parameter :: K_MDMU = K_AMU ! MD mass unit (kg)
real(c_double), parameter :: K_MDFU = K_MDEU / K_MDLU ! MD force unit (N)
real(c_double), parameter :: K_MDCU = K_MDEU / K_MDMU ! MD specific heat unit (J/(kg*K))
real(c_double), parameter :: K_MDLU = 1.0E-10 ! MD length unit (m)
real(c_double), parameter :: K_MDEU = K_EV ! MD energy unit (J)
real(c_double), parameter :: K_MDMU = K_AMU ! MD mass unit (kg)
real(c_double), parameter :: K_MDFU = K_MDEU / K_MDLU ! MD force unit (N)
real(c_double), parameter :: K_MDCU = K_MDEU / K_MDMU ! MD specific heat unit (J/(kg*K))
!---------------------------------------------------------------------------------------------------
! Global variables
!---------------------------------------------------------------------------------------------------
integer(c_int) :: StdUID = 31
integer(c_int) :: StdUID = 31
contains !******************************************************************************************
@ -62,19 +62,19 @@ contains !**********************************************************************
! Simple mathematical functions
!---------------------------------------------------------------------------------------------------
real(c_double) function rad ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double) function rad ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double), intent(in) :: X
!-------------------------------------------------------------------------------------------
rad = X * M_PI_180
end function rad !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double) function sqr ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double) function sqr ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double), intent(in) :: X
!-------------------------------------------------------------------------------------------
sqr = X * X
end function sqr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
integer(c_int) function signum ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
integer(c_int) function signum ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double), intent(in) :: X
!-------------------------------------------------------------------------------------------
if ( X > 0 ) then
@ -90,27 +90,25 @@ contains !**********************************************************************
! Vector & matrix functions
!---------------------------------------------------------------------------------------------------
real(c_double) function S_V3xx ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double) function S_V3xx ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double), dimension(0:2), intent(in) :: V
!-------------------------------------------------------------------------------------------
S_V3xx = V(0) * V(0) + V(1) * V(1) + V(2) * V(2)
end function S_V3xx !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double) function S_V3xV3 ( V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double) function S_V3xV3 ( V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double), dimension(0:2), intent(in) :: V1, V2
!-------------------------------------------------------------------------------------------
S_V3xV3 = V1(0) * V2(0) + V1(1) * V2(1) + V1(2) * V2(2)
end function S_V3xV3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double) function S_V3norm3 ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double) function S_V3norm3 ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
real(c_double), dimension(0:2), intent(in) :: V
!-------------------------------------------------------------------------------------------
S_V3norm3 = dsqrt ( V(0) * V(0) + V(1) * V(1) + V(2) * V(2) )
end function S_V3norm3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine V3_ort ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Vector production
!-------------------------------------------------------------------------------------------
real(c_double), dimension(0:2), intent(inout) :: V
!-------------------------------------------------------------------------------------------
real(c_double) :: Vabs
@ -122,8 +120,6 @@ contains !**********************************************************************
end subroutine V3_ort !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine V3_V3xxV3 ( V, V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Vector production
!-------------------------------------------------------------------------------------------
real(c_double), dimension(0:2), intent(out) :: V
real(c_double), dimension(0:2), intent(in) :: V1, V2
!-------------------------------------------------------------------------------------------
@ -175,10 +171,10 @@ contains !**********************************************************************
end subroutine EulerAngles !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!---------------------------------------------------------------------------------------------------
! File inout and output
! File input and output
!---------------------------------------------------------------------------------------------------
integer(c_int) function OpenFile ( Name, Params, Path ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
integer(c_int) function OpenFile ( Name, Params, Path ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
character*(*), intent(in) :: Name, Params, Path
!-------------------------------------------------------------------------------------------
integer(c_int) :: Fuid