mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 15:53:42 +02:00
38 lines
990 B
Fortran
38 lines
990 B
Fortran
double precision function mu_rs_c(rho)
|
|
implicit none
|
|
double precision, intent(in) :: rho
|
|
include 'constants.include.F'
|
|
double precision :: cst_rs,alpha_rs,rs
|
|
cst_rs = (4.d0 * dacos(-1.d0)/3.d0)**(-1.d0/3.d0)
|
|
alpha_rs = 2.d0 * dsqrt((9.d0 * dacos(-1.d0)/4.d0)**(-1.d0/3.d0)) / sqpi
|
|
|
|
rs = cst_rs * rho**(-1.d0/3.d0)
|
|
mu_rs_c = alpha_rs/dsqrt(rs)
|
|
|
|
end
|
|
|
|
double precision function mu_grad_rho_func(r)
|
|
implicit none
|
|
double precision , intent(in) :: r(3)
|
|
integer :: m
|
|
double precision :: rho, dm_a, dm_b, grad_dm_a(3), grad_dm_b(3)
|
|
double precision :: eta, grad_rho(3), grad_sqr
|
|
eta = mu_erf
|
|
call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
|
|
rho = dm_a + dm_b
|
|
do m = 1,3
|
|
grad_rho(m) = grad_dm_a(m) + grad_dm_b(m)
|
|
enddo
|
|
grad_sqr=0.d0
|
|
do m = 1,3
|
|
grad_sqr=grad_sqr+grad_rho(m)*grad_rho(m)
|
|
enddo
|
|
grad_sqr = dsqrt(grad_sqr)
|
|
if (rho<1.d-12) then
|
|
mu_grad_rho_func = 1.d-10
|
|
else
|
|
mu_grad_rho_func = eta * grad_sqr / rho
|
|
endif
|
|
|
|
end
|