From 7bb0f7d963397f4e53a3409159fecc1e28754821 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner LCT Date: Mon, 17 Jun 2019 11:37:15 +0200 Subject: [PATCH] working on scan --- src/dft_utils_one_e/ec_scan.irp.f | 117 +++++++++++++++++++++++++++--- 1 file changed, 105 insertions(+), 12 deletions(-) diff --git a/src/dft_utils_one_e/ec_scan.irp.f b/src/dft_utils_one_e/ec_scan.irp.f index 7a4b587b..0833ddec 100644 --- a/src/dft_utils_one_e/ec_scan.irp.f +++ b/src/dft_utils_one_e/ec_scan.irp.f @@ -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 +87,107 @@ 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(rs) = 0.066725d0 end + +double precision function ec_scan_print(rho_a,rho_b,tau,grad_rho_2) + include 'constants.include.F' + implicit none + double precision, intent(in) :: rho_a,rho_b,tau,grad_rho_2 + double precision :: cst_13,cst_23,cst_43,cst_53,rho_inv,cst_18,cst_3pi2 + double precision :: thr,nup,ndo,xi,s,spin_d,drho,drho2,rho,inv_1alph,e_c_lsda1,h0 + double precision :: rs,t_w,t_unif,ds_xi,alpha,fc_alpha,step_f,cst_1alph,beta_inf + double precision :: c_1c,c_2c,d_c,e_c_ldsa1,h1,phi,t,beta_rs,gama,a,w_1,g_at2,phi_3,e_c_1 + double precision :: b_1c,b_2c,b_3c,dx_xi,gc_xi,e_c_lsda0,w_0,g_inf,cx_xi,x_inf,f0,e_c_0 + thr = 1.d-12 + nup = max(rho_a,thr) + ndo = max(rho_b,thr) + rho = nup + ndo + ec_scan_print = 0.d0 + if((rho).lt.thr)return + ! constants ... + rho_inv = 1.d0/rho + cst_13 = 1.d0/3.d0 + cst_23 = 2.d0 * cst_13 + cst_43 = 4.d0 * cst_13 + cst_53 = 5.d0 * cst_13 + cst_18 = 1.d0/8.d0 + cst_3pi2 = 3.d0 * pi*pi + drho2 = max(grad_rho_2,thr) + drho = dsqrt(drho2) + 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_2c = 1.5d0 + d_c = 0.7d0 + b_1c = 0.0285764d0 + b_2c = 0.0889d0 + b_3c = 0.125541d0 + 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 ) + t_w = drho2 * cst_18 * rho_inv + 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 = max(t_unif,thr) + alpha = (tau - t_w)/t_unif + cst_1alph= 1.d0 - alpha + 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 + phi = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23) + phi_3 = phi*phi*phi + t = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0) + w_1 = dexp(-e_c_lsda1/(gama * phi_3)) - 1.d0 + a = beta_rs(rs) /(gama * w_1) + 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)) + print*,'w_1 g_at2 ' + print*, w_1 , g_at2 + print*,'gama phi_3 1.d0 + w_1 * (1.d0 - g_at2)' + print*, gama , phi_3 , 1.d0 + w_1 * (1.d0 - g_at2) + ! interpolation function + 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 + print*,'e_c_lsda1 h1 ' + print*, e_c_lsda1 , h1 + + dx_xi = 0.5d0 * ( (1.d0+xi)**cst_43 + (1.d0 - xi)**cst_43) + gc_xi = (1.d0 - 2.3631d0 * (dx_xi - 1.d0) ) * (1.d0 - xi**12.d0) + e_c_lsda0= - b_1c / (1.d0 + b_2c * rs**0.5d0 + b_3c * rs) + w_0 = dexp(-e_c_lsda0/b_1c) - 1.d0 + beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0 + cx_xi = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi + + x_inf = 0.128026d0 + f0 = -0.9d0 + 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)) + e_c_0 = (e_c_lsda0 + h0) * gc_xi + + ec_scan_print = e_c_1 + fc_alpha * (e_c_0 - e_c_1) + write(*,*)' e_c_1 , fc_alpha , e_c_0 ' + write(*,*) e_c_1 , fc_alpha , e_c_0 +end