mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 05:33:40 +02:00
Compare commits
3 Commits
b28273ce8d
...
a035f42c76
Author | SHA1 | Date | |
---|---|---|---|
![]() |
a035f42c76 | ||
![]() |
5d4a51d287 | ||
![]() |
7bb0f7d963 |
@ -37,7 +37,8 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
|
||||
gama = 0.031091d0
|
||||
! correlation energy lsda1
|
||||
call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
|
||||
|
||||
! correlation energy per particle
|
||||
e_c_lsda1 = e_c_lsda1/rho
|
||||
xi = spin_d/rho
|
||||
rs = (cst_43 * pi * rho)**(-cst_13)
|
||||
s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 )
|
||||
@ -61,7 +62,11 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
|
||||
g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0
|
||||
h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
|
||||
! interpolation function
|
||||
fc_alpha = dexp(-c_1c * alpha * inv_1alph) * step_f(cst_1alph) - d_c * dexp(c_2c * inv_1alph) * step_f(-cst_1alph)
|
||||
if(cst_1alph.gt.0.d0)then
|
||||
fc_alpha = dexp(-c_1c * alpha * inv_1alph)
|
||||
else
|
||||
fc_alpha = - d_c * dexp(c_2c * inv_1alph)
|
||||
endif
|
||||
! first part of the correlation energy
|
||||
e_c_1 = e_c_lsda1 + h1
|
||||
|
||||
@ -82,19 +87,10 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
|
||||
ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
|
||||
end
|
||||
|
||||
double precision function step_f(x)
|
||||
implicit none
|
||||
double precision, intent(in) :: x
|
||||
if(x.lt.0.d0)then
|
||||
step_f = 0.d0
|
||||
else
|
||||
step_f = 1.d0
|
||||
endif
|
||||
end
|
||||
|
||||
double precision function beta_rs(rs)
|
||||
implicit none
|
||||
double precision, intent(in) ::rs
|
||||
beta_rs(rs) = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
|
||||
beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
|
||||
|
||||
end
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user