added scan functional

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
@@ -35,6 +36,35 @@
  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)]

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_2_113 = 2.d0**(11.d0/3.d0)
- cst_8_3   = 8d0/3d0
+ 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

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