mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
24 lines
1.1 KiB
C
24 lines
1.1 KiB
C
integer,parameter :: ncart = 3
|
|
integer,parameter :: nspin = 2
|
|
integer,parameter :: nsp = 3
|
|
integer,parameter :: maxEns = 4
|
|
integer,parameter :: maxCC = 5
|
|
integer,parameter :: maxShell = 512
|
|
integer,parameter :: maxL = 7
|
|
integer,parameter :: n1eInt = 3
|
|
integer,parameter :: n2eInt = 4
|
|
integer,parameter :: n3eInt = 3
|
|
integer,parameter :: n4eInt = 3
|
|
integer,parameter :: maxK = 20
|
|
|
|
double precision,parameter :: threshold = 1d-15
|
|
double precision,parameter :: pi = acos(-1d0)
|
|
double precision,parameter :: HaToeV = 27.211386245988d0
|
|
double precision,parameter :: pmtoau = 0.0188973d0
|
|
double precision,parameter :: BoToAn = 0.529177210903d0
|
|
double precision,parameter :: AnToBo = 1.8897261246257702d0
|
|
double precision,parameter :: auToD = 2.5415802529d0
|
|
|
|
double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
|
|
double precision,parameter :: CxLSDA = - (3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|