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added kinetic density

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Emmanuel Giner LCT 2019-06-13 19:07:01 +02:00 committed by Anthony Scemama
parent 35f7f7b773
commit f877b41ef5
2 changed files with 30 additions and 17 deletions
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15
src/dft_utils_in_r/kin_dens.irp.f Normal file
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@ -0,0 +1,15 @@
BEGIN_PROVIDER [double precision, kinetic_density_generalized, (n_points_final_grid)]
implicit none
integer :: i,j,m,i_point
kinetic_density_generalized = 0.d0
do i_point = 1, n_points_final_grid
do i = 1, mo_num
do j = 1, mo_num
do m = 1, 3
kinetic_density_generalized(i_point) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i_point) * mos_grad_in_r_array_tranp(m,i,i_point) * one_e_dm_mo_for_dft(j,i,1)
enddo
enddo
enddo
enddo
END_PROVIDER

32
src/dft_utils_one_e/ec_scan.irp.f
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@ -23,7 +23,11 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
cst_3pi2 = 3.d0 * pi*pi cst_3pi2 = 3.d0 * pi*pi
drho2 = max(grad_rho_2,thr) drho2 = max(grad_rho_2,thr)
drho = dsqrt(drho2) drho = dsqrt(drho2)
spin_d = max(nup-ndo,thr) if((nup-ndo).gt.0.d0)then
spin_d = max(nup-ndo,thr)
else
spin_d = min(nup-ndo,-thr)
endif
c_1c = 0.64d0 c_1c = 0.64d0
c_2c = 1.5d0 c_2c = 1.5d0
d_c = 0.7d0 d_c = 0.7d0
@ -37,20 +41,24 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
xi = spin_d/rho xi = spin_d/rho
rs = (cst_43 * pi * rho)**(-cst_13) rs = (cst_43 * pi * rho)**(-cst_13)
s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 ) s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 )
t_w = drho2 * cst_18 t_w = drho2 * cst_18 * rho_inv
ds_xi = 0.5d0 * ( (1.d0+xi)**cst_53 + (1.d0 - xi)**cst_53) ds_xi = 0.5d0 * ( (1.d0+xi)**cst_53 + (1.d0 - xi)**cst_53)
t_unif = 0.3d0 * (cst_3pi2)**cst_23 * rho**cst_53*ds_xi t_unif = 0.3d0 * (cst_3pi2)**cst_23 * rho**cst_53*ds_xi
t_unif = max(t_unif,thr) t_unif = max(t_unif,thr)
alpha = (tau - t_w)/t_unif alpha = (tau - t_w)/t_unif
cst_1alph= 1.d0 - alpha cst_1alph= 1.d0 - alpha
cst_1alph= max(cst_1alph,thr) if(cst_1alph.gt.0.d0)then
cst_1alph= max(cst_1alph,thr)
else
cst_1alph= min(cst_1alph,-thr)
endif
inv_1alph= 1.d0/cst_1alph inv_1alph= 1.d0/cst_1alph
phi = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23) phi = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23)
phi_3 = phi*phi*phi phi_3 = phi*phi*phi
t = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0) t = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0)
w_1 = dexp(-e_c_lsda1/(gama * phi_3)) w_1 = dexp(-e_c_lsda1/(gama * phi_3)) - 1.d0
a = beta_rs(rs) /(gama * w_1) a = beta_rs(rs) /(gama * w_1)
g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t) 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)) h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
! interpolation function ! 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) fc_alpha = dexp(-c_1c * alpha * inv_1alph) * step_f(cst_1alph) - d_c * dexp(c_2c * inv_1alph) * step_f(-cst_1alph)
@ -64,24 +72,14 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0 beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0
cx_xi = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi cx_xi = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi
if(dabs(xi).lt.thr)then x_inf = 0.128026d0
x_inf = 0.128026d0
else
x_inf = (cst_3pi2/16.d0)**cst_23 * beta_inf * phi/(cx_xi - f0)
endif
f0 = -0.9d0 f0 = -0.9d0
g_inf = 1.d0/(1.d0 + 4.d0 * x_inf * s*s)**0.25d0 g_inf = 1.d0/(1.d0 + 4.d0 * x_inf * s*s)**0.25d0
h0 = b_1c * dlog(1.d0 + w_0 * (1.d0 * g_inf)) h0 = b_1c * dlog(1.d0 + w_0 * (1.d0 - g_inf))
e_c_0 = (e_c_lsda0 + h0) * gc_xi e_c_0 = (e_c_lsda0 + h0) * gc_xi
ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1) ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
if(isnan(ec_scan))then
print*,'isnan(ec_scan)'
print*,'e_c_1 + fc_alpha * e_c_0'
print*, e_c_1 , fc_alpha , e_c_0
stop
endif
end end
double precision function step_f(x) double precision function step_f(x)