ddx_definitions Module Reference

Compile-time constants and definitions. More...

Variables
integer, parameter	dp = kind(1.0d0)
	Kind of double precision. More...
real(dp), parameter	zero = 0d0
real(dp), parameter	one = 1d0
real(dp), parameter	two = 2d0
real(dp), parameter	three = 3d0
real(dp), parameter	four = 4d0
real(dp), parameter	pt5 = 5d-1
real(dp), parameter	sqrt2 = sqrt(two)
real(dp), parameter	sqrt3 = sqrt(three)
real(dp), parameter	pi4 = atan(one)
real(dp), parameter	pi = four * pi4
real(dp), parameter	fourpi = four * pi
real(dp), parameter	twopi = two * pi
real(dp), parameter	sqrt4pi = four * sqrt(pi4)
real(dp), parameter	machine_eps = epsilon(zero)
real(dp), parameter	toang = 0.52917721092d0
real(dp), parameter	tokcal = 627.509469d0
real(dp), parameter	tokj = 2625.509469d0
real(dp), parameter	tobohr = one / toang
integer, parameter	nllg = 32
	Number of supported Lebedev grids. More...
integer, dimension(nllg), parameter	ng0 = (/ 6, 14, 26, 38, 50, 74, 86, 110, 146, 170, 194, 230, 266, 302, 350, 434, 590, 770, 974, 1202, 1454, 1730, 2030, 2354, 2702, 3074, 3470, 3890, 4334, 4802, 5294, 5810 /)
	Number of grid points of each Lebedev grid. More...
character(len=255), dimension(3), parameter	model_str = (/ "COSMO", "PCM ", "LPB " /)
	Names of ddX models. More...

Detailed Description

Compile-time constants and definitions.

Variable Documentation

dp

integer, parameter ddx_definitions::dp = kind(1.0d0)

Kind of double precision.

Definition at line 19 of file ddx_definitions.f90.

zero

real(dp), parameter ddx_definitions::zero = 0d0

Definition at line 22 of file ddx_definitions.f90.

one

real(dp), parameter ddx_definitions::one = 1d0

Definition at line 22 of file ddx_definitions.f90.

two

real(dp), parameter ddx_definitions::two = 2d0

Definition at line 22 of file ddx_definitions.f90.

three

real(dp), parameter ddx_definitions::three = 3d0

Definition at line 22 of file ddx_definitions.f90.

four

real(dp), parameter ddx_definitions::four = 4d0

Definition at line 23 of file ddx_definitions.f90.

pt5

real(dp), parameter ddx_definitions::pt5 = 5d-1

Definition at line 23 of file ddx_definitions.f90.

sqrt2

real(dp), parameter ddx_definitions::sqrt2 = sqrt(two)

Definition at line 24 of file ddx_definitions.f90.

sqrt3

real(dp), parameter ddx_definitions::sqrt3 = sqrt(three)

Definition at line 25 of file ddx_definitions.f90.

pi4

real(dp), parameter ddx_definitions::pi4 = atan(one)

Definition at line 26 of file ddx_definitions.f90.

pi

real(dp), parameter ddx_definitions::pi = four * pi4

Definition at line 27 of file ddx_definitions.f90.

fourpi

real(dp), parameter ddx_definitions::fourpi = four * pi

Definition at line 28 of file ddx_definitions.f90.

twopi

real(dp), parameter ddx_definitions::twopi = two * pi

Definition at line 29 of file ddx_definitions.f90.

sqrt4pi

real(dp), parameter ddx_definitions::sqrt4pi = four * sqrt(pi4)

Definition at line 30 of file ddx_definitions.f90.

machine_eps

real(dp), parameter ddx_definitions::machine_eps = epsilon(zero)

Definition at line 31 of file ddx_definitions.f90.

toang

real(dp), parameter ddx_definitions::toang = 0.52917721092d0

Definition at line 32 of file ddx_definitions.f90.

tokcal

real(dp), parameter ddx_definitions::tokcal = 627.509469d0

Definition at line 33 of file ddx_definitions.f90.

tokj

real(dp), parameter ddx_definitions::tokj = 2625.509469d0

Definition at line 34 of file ddx_definitions.f90.

tobohr

real(dp), parameter ddx_definitions::tobohr = one / toang

Definition at line 35 of file ddx_definitions.f90.

nllg

integer, parameter ddx_definitions::nllg = 32

Number of supported Lebedev grids.

Definition at line 37 of file ddx_definitions.f90.

ng0

integer, dimension(nllg), parameter ddx_definitions::ng0 = (/ 6, 14, 26, 38, 50, 74, 86, 110, 146, 170, 194, 230, 266, 302, 350, 434, 590, 770, 974, 1202, 1454, 1730, 2030, 2354, 2702, 3074, 3470, 3890, 4334, 4802, 5294, 5810 /)

Number of grid points of each Lebedev grid.

Definition at line 39 of file ddx_definitions.f90.

model_str

character(len=255), dimension(3), parameter ddx_definitions::model_str = (/ "COSMO", "PCM ", "LPB " /)

Names of ddX models.

Definition at line 43 of file ddx_definitions.f90.