mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 19:05:29 +02:00
48 lines
2.8 KiB
Fortran
48 lines
2.8 KiB
Fortran
integer, parameter :: max_dim = 511
|
|
integer, parameter :: SIMD_vector = 32
|
|
integer, parameter :: N_int_max = 128
|
|
|
|
double precision, parameter :: pi = dacos(-1.d0)
|
|
double precision, parameter :: inv_pi = 1.d0/dacos(-1.d0)
|
|
double precision, parameter :: sqpi = dsqrt(dacos(-1.d0))
|
|
double precision, parameter :: pi_5_2 = 34.9868366552d0
|
|
double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0)
|
|
double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0)
|
|
double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0))
|
|
double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0))
|
|
double precision, parameter :: thresh = 1.d-15
|
|
double precision, parameter :: cx_lda = -0.73855876638202234d0
|
|
double precision, parameter :: c_2_4_3 = 2.5198420997897464d0
|
|
double precision, parameter :: cst_lda = -0.93052573634909996d0
|
|
double precision, parameter :: c_4_3 = 4.d0/3.d0
|
|
double precision, parameter :: c_1_3 = 1.d0/3.d0
|
|
double precision, parameter :: sq_op5 = dsqrt(0.5d0)
|
|
double precision, parameter :: dlog_2pi = dlog(2.d0*dacos(-1.d0))
|
|
|
|
! physical constants and units conversion factors
|
|
double precision, parameter :: k_boltzman_si = 1.38066d-23 ! K k^-1
|
|
double precision, parameter :: k_boltzman_au = 3.1667d-6 ! Hartree k^-1
|
|
double precision, parameter :: k_boltzman_m1_au = 315795.26d0 ! Hartree^-1 k
|
|
double precision, parameter :: bohr_radius_si = 0.529177d-10 ! m
|
|
double precision, parameter :: bohr_radius_cm = 0.529177d-8 ! cm
|
|
double precision, parameter :: bohr_radius_angs = 0.529177d0 ! Angstrom
|
|
double precision, parameter :: electronmass_si = 9.10953d-31 ! Kg
|
|
double precision, parameter :: electronmass_uma = 5.4858d-4 ! uma
|
|
double precision, parameter :: electronvolt_si = 1.6021892d-19 ! J
|
|
double precision, parameter :: uma_si = 1.66057d-27 ! Kg
|
|
double precision, parameter :: debye_si = 3.33564d-30 ! coulomb meter
|
|
double precision, parameter :: debye_au = 0.393427228d0 ! e * Bohr
|
|
double precision, parameter :: angstrom_to_au = 1.889727d0 ! au
|
|
double precision, parameter :: au_to_ohmcmm1 = 46000.0d0 ! (ohm cm)^-1
|
|
double precision, parameter :: au_to_kb = 294210.0d0 ! kbar
|
|
double precision, parameter :: au_to_eV = 27.211652d0
|
|
double precision, parameter :: uma_to_au = 1822.89d0
|
|
double precision, parameter :: au_to_terahertz = 2.4189d-5
|
|
double precision, parameter :: au_to_sec = 2.4189d-17
|
|
double precision, parameter :: au_to_fsec = 2.4189d-2
|
|
double precision, parameter :: Wcm2 = 3.5d16
|
|
double precision, parameter :: amconv = 1.66042d-24/9.1095d-28*0.5d0 ! mass conversion: a.m.u to a.u. (ry)
|
|
double precision, parameter :: uakbar = 147105.d0 ! pressure conversion from ry/(a.u)^3 to k
|
|
|
|
|