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added scan functional
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@ -22,6 +22,7 @@
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BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)]
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&BEGIN_PROVIDER[double precision, mos_grad_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
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@ -35,8 +36,37 @@
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do m=1,3
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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)
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enddo
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integer :: i,j
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do i = 1, n_points_final_grid
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do j = 1, mo_num
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do m = 1, 3
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mos_grad_in_r_array_tranp(m,j,i) = mos_grad_in_r_array(j,i,m)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)]
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implicit none
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integer :: i,m,j
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alpha_dens_kin_in_r = 0.d0
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beta_dens_kin_in_r = 0.d0
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do i = 1, n_points_final_grid
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do j = 1, elec_alpha_num
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do m = 1, 3
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alpha_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
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enddo
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enddo
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do j = 1, elec_beta_num
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do m = 1, 3
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beta_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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@ -35,11 +35,8 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
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include 'constants.include.F'
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! Input variables
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double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2
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! Local variables
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double precision :: a,b,c,d,c_f,omega,delta
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double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom
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double precision :: thr,huge_num,rho_inv
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@ -47,8 +44,6 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
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double precision :: tmp1,tmp2,tmp3,tmp4
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double precision :: big1,big2,big3
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! Output variables
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! Constants of the LYP correlation functional
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@ -57,15 +52,25 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
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c = 0.2533d0
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d = 0.349d0
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thr = 1d-10
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ec_lyp_88 = 0.d0
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thr = 1d-15
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huge_num = 1.d0/thr
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if(dabs(rho_a).lt.thr)then
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return
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endif
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if(dabs(rho_b).lt.thr)then
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return
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endif
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if(rho.lt.0.d0)then
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print*,'pb !! rho.lt.0.d0'
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stop
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endif
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rho_13 = rho**(1d0/3d0)
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rho_113 = rho**(11d0/3d0)
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rho_13 = rho**(1.d0/3.d0)
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rho_113 = rho**(11.d0/3.d0)
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if(dabs(rho_13) < thr) then
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rho_inv_13 = huge_num
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@ -76,13 +81,13 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
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if (dabs(rho_113) < thr) then
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rho_inv_113 = huge_num
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else
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rho_inv_113 = 1d0/rho_113
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rho_inv_113 = 1.d0/rho_113
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endif
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if (dabs(rho) < thr) then
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rho_inv = huge_num
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else
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rho_inv = 1d0/rho
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rho_inv = 1.d0/rho
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endif
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! Useful quantities to predefine
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@ -90,21 +95,21 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
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denom = 1d0/(1d0 + d*rho_inv_13)
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omega = rho_inv_113*exp(-c*rho_inv_13)*denom
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delta = c*rho_inv_13 + d*rho_inv_13*denom
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c_f = 0.3d0*(3d0*pi*pi)**(2d0/3d0)
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c_f = 0.3d0*(3.d0*pi*pi)**(2.d0/3.d0)
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rho_2 = rho *rho
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rho_a_2 = rho_a*rho_a
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rho_b_2 = rho_b*rho_b
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cst_2_113 = 2d0**(11d0/3d0)
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cst_8_3 = 8d0/3d0
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cst_2_113 = 2.d0**(11.d0/3.d0)
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cst_8_3 = 8.d0/3.d0
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! first term in the equation (2) of Preuss CPL, 1989
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big1 = 4d0*denom*rho_a*rho_b*rho_inv
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big1 = 4.d0*denom*rho_a*rho_b*rho_inv
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tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3)
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tmp2 = (47d0/18d0 - 7d0/18d0*delta)*grad_rho_2
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tmp2 = (47.d0/18.d0 - 7.d0/18.d0*delta)*grad_rho_2
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tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2)
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tmp4 = - (delta - 11d0)/9d0*(rho_a*rho_inv*grad_rho_a_2 + rho_b*rho_inv*grad_rho_b_2)
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big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4)
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@ -114,7 +119,6 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
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tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2)
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big3 = tmp1 + tmp2 + tmp3
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ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3
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end
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102
src/dft_utils_one_e/ec_scan.irp.f
Normal file
102
src/dft_utils_one_e/ec_scan.irp.f
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@ -0,0 +1,102 @@
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double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
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include 'constants.include.F'
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implicit none
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double precision, intent(in) :: rho_a,rho_b,tau,grad_rho_2
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double precision :: cst_13,cst_23,cst_43,cst_53,rho_inv,cst_18,cst_3pi2
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double precision :: thr,nup,ndo,xi,s,spin_d,drho,drho2,rho,inv_1alph,e_c_lsda1,h0
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double precision :: rs,t_w,t_unif,ds_xi,alpha,fc_alpha,step_f,cst_1alph,beta_inf
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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
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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
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thr = 1.d-12
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nup = max(rho_a,thr)
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ndo = max(rho_b,thr)
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rho = nup + ndo
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ec_scan = 0.d0
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if((rho).lt.thr)return
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! constants ...
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rho_inv = 1.d0/rho
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cst_13 = 1.d0/3.d0
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cst_23 = 2.d0 * cst_13
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cst_43 = 4.d0 * cst_13
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cst_53 = 5.d0 * cst_13
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cst_18 = 1.d0/8.d0
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cst_3pi2 = 3.d0 * pi*pi
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drho2 = max(grad_rho_2,thr)
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drho = dsqrt(drho2)
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spin_d = max(nup-ndo,thr)
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c_1c = 0.64d0
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c_2c = 1.5d0
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d_c = 0.7d0
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b_1c = 0.0285764d0
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b_2c = 0.0889d0
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b_3c = 0.125541d0
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gama = 0.031091d0
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! correlation energy lsda1
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call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
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xi = spin_d/rho
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rs = (cst_43 * pi * rho)**(-cst_13)
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s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 )
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t_w = drho2 * cst_18
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ds_xi = 0.5d0 * ( (1.d0+xi)**cst_53 + (1.d0 - xi)**cst_53)
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t_unif = 0.3d0 * (cst_3pi2)**cst_23 * rho**cst_53*ds_xi
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t_unif = max(t_unif,thr)
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alpha = (tau - t_w)/t_unif
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cst_1alph= 1.d0 - alpha
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cst_1alph= max(cst_1alph,thr)
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inv_1alph= 1.d0/cst_1alph
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phi = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23)
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phi_3 = phi*phi*phi
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t = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0)
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w_1 = dexp(-e_c_lsda1/(gama * phi_3))
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a = beta_rs(rs) /(gama * w_1)
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g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)
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h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
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! interpolation function
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fc_alpha = dexp(-c_1c * alpha * inv_1alph) * step_f(cst_1alph) - d_c * dexp(c_2c * inv_1alph) * step_f(-cst_1alph)
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! first part of the correlation energy
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e_c_1 = e_c_lsda1 + h1
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dx_xi = 0.5d0 * ( (1.d0+xi)**cst_43 + (1.d0 - xi)**cst_43)
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gc_xi = (1.d0 - 2.3631d0 * (dx_xi - 1.d0) ) * (1.d0 - xi**12.d0)
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e_c_lsda0= - b_1c / (1.d0 + b_2c * rs**0.5d0 + b_3c * rs)
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w_0 = dexp(-e_c_lsda0/b_1c) - 1.d0
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beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0
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cx_xi = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi
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if(dabs(xi).lt.thr)then
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x_inf = 0.128026d0
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else
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x_inf = (cst_3pi2/16.d0)**cst_23 * beta_inf * phi/(cx_xi - f0)
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endif
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f0 = -0.9d0
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g_inf = 1.d0/(1.d0 + 4.d0 * x_inf * s*s)**0.25d0
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h0 = b_1c * dlog(1.d0 + w_0 * (1.d0 * g_inf))
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e_c_0 = (e_c_lsda0 + h0) * gc_xi
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ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
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if(isnan(ec_scan))then
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print*,'isnan(ec_scan)'
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print*,'e_c_1 + fc_alpha * e_c_0'
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print*, e_c_1 , fc_alpha , e_c_0
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stop
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endif
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end
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double precision function step_f(x)
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implicit none
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double precision, intent(in) :: x
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if(x.lt.0.d0)then
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step_f = 0.d0
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else
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step_f = 1.d0
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endif
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end
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double precision function beta_rs(rs)
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implicit none
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double precision, intent(in) ::rs
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beta_rs(rs) = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
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end
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