From 35f7f7b773fb3a63f73d4087b3c790eac7ded98a Mon Sep 17 00:00:00 2001 From: Emmanuel Giner LCT Date: Thu, 13 Jun 2019 15:58:04 +0200 Subject: [PATCH] added scan functional --- src/dft_utils_in_r/mo_in_r.irp.f | 30 +++++++++ src/dft_utils_one_e/ec_lyp.irp.f | 36 ++++++----- src/dft_utils_one_e/ec_scan.irp.f | 102 ++++++++++++++++++++++++++++++ 3 files changed, 152 insertions(+), 16 deletions(-) create mode 100644 src/dft_utils_one_e/ec_scan.irp.f diff --git a/src/dft_utils_in_r/mo_in_r.irp.f b/src/dft_utils_in_r/mo_in_r.irp.f index 9c92481c..60cd59f2 100644 --- a/src/dft_utils_in_r/mo_in_r.irp.f +++ b/src/dft_utils_in_r/mo_in_r.irp.f @@ -22,6 +22,7 @@ BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)] +&BEGIN_PROVIDER[double precision, mos_grad_in_r_array_tranp,(3,mo_num,n_points_final_grid)] implicit none BEGIN_DOC ! mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point @@ -35,8 +36,37 @@ do m=1,3 call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num) enddo + integer :: i,j + do i = 1, n_points_final_grid + do j = 1, mo_num + do m = 1, 3 + mos_grad_in_r_array_tranp(m,j,i) = mos_grad_in_r_array(j,i,m) + enddo + enddo + enddo END_PROVIDER + BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)] +&BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)] + implicit none + integer :: i,m,j + alpha_dens_kin_in_r = 0.d0 + beta_dens_kin_in_r = 0.d0 + do i = 1, n_points_final_grid + do j = 1, elec_alpha_num + do m = 1, 3 + alpha_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0 + enddo + enddo + do j = 1, elec_beta_num + do m = 1, 3 + beta_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0 + enddo + enddo + enddo + + END_PROVIDER + BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)] implicit none BEGIN_DOC diff --git a/src/dft_utils_one_e/ec_lyp.irp.f b/src/dft_utils_one_e/ec_lyp.irp.f index 0e3daa65..22d15a9c 100644 --- a/src/dft_utils_one_e/ec_lyp.irp.f +++ b/src/dft_utils_one_e/ec_lyp.irp.f @@ -35,11 +35,8 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr include 'constants.include.F' ! Input variables - double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2 - ! Local variables - double precision :: a,b,c,d,c_f,omega,delta double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom double precision :: thr,huge_num,rho_inv @@ -47,8 +44,6 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr double precision :: tmp1,tmp2,tmp3,tmp4 double precision :: big1,big2,big3 -! Output variables - ! Constants of the LYP correlation functional @@ -57,15 +52,25 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr c = 0.2533d0 d = 0.349d0 - thr = 1d-10 + ec_lyp_88 = 0.d0 + + thr = 1d-15 huge_num = 1.d0/thr + if(dabs(rho_a).lt.thr)then + return + endif + + if(dabs(rho_b).lt.thr)then + return + endif if(rho.lt.0.d0)then print*,'pb !! rho.lt.0.d0' stop endif - rho_13 = rho**(1d0/3d0) - rho_113 = rho**(11d0/3d0) + + rho_13 = rho**(1.d0/3.d0) + rho_113 = rho**(11.d0/3.d0) if(dabs(rho_13) < thr) then rho_inv_13 = huge_num @@ -76,13 +81,13 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr if (dabs(rho_113) < thr) then rho_inv_113 = huge_num else - rho_inv_113 = 1d0/rho_113 + rho_inv_113 = 1.d0/rho_113 endif if (dabs(rho) < thr) then rho_inv = huge_num else - rho_inv = 1d0/rho + rho_inv = 1.d0/rho endif ! Useful quantities to predefine @@ -90,21 +95,21 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr denom = 1d0/(1d0 + d*rho_inv_13) omega = rho_inv_113*exp(-c*rho_inv_13)*denom delta = c*rho_inv_13 + d*rho_inv_13*denom - c_f = 0.3d0*(3d0*pi*pi)**(2d0/3d0) + c_f = 0.3d0*(3.d0*pi*pi)**(2.d0/3.d0) rho_2 = rho *rho rho_a_2 = rho_a*rho_a rho_b_2 = rho_b*rho_b - cst_2_113 = 2d0**(11d0/3d0) - cst_8_3 = 8d0/3d0 + cst_2_113 = 2.d0**(11.d0/3.d0) + cst_8_3 = 8.d0/3.d0 ! first term in the equation (2) of Preuss CPL, 1989 - big1 = 4d0*denom*rho_a*rho_b*rho_inv + big1 = 4.d0*denom*rho_a*rho_b*rho_inv tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3) - tmp2 = (47d0/18d0 - 7d0/18d0*delta)*grad_rho_2 + tmp2 = (47.d0/18.d0 - 7.d0/18.d0*delta)*grad_rho_2 tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2) tmp4 = - (delta - 11d0)/9d0*(rho_a*rho_inv*grad_rho_a_2 + rho_b*rho_inv*grad_rho_b_2) big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4) @@ -114,7 +119,6 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2) big3 = tmp1 + tmp2 + tmp3 - ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3 end diff --git a/src/dft_utils_one_e/ec_scan.irp.f b/src/dft_utils_one_e/ec_scan.irp.f new file mode 100644 index 00000000..0aa4b5ca --- /dev/null +++ b/src/dft_utils_one_e/ec_scan.irp.f @@ -0,0 +1,102 @@ +double precision function ec_scan(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 = 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) + spin_d = max(nup-ndo,thr) + 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) + + 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 + 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 + cst_1alph= max(cst_1alph,thr) + 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)) + a = beta_rs(rs) /(gama * w_1) + g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t) + 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) + ! first part of the correlation energy + e_c_1 = 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 + + if(dabs(xi).lt.thr)then + x_inf = 0.128026d0 + else + x_inf = (cst_3pi2/16.d0)**cst_23 * beta_inf * phi/(cx_xi - f0) + endif + 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 = 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 + +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) + +end