Naive feen ok. Progressive opt

el_nuc_el.irp.f

@@ -64,3 +64,103 @@ BEGIN_PROVIDER [double precision, factor_een]
  factor_een = 0.5d0 * factor_een
 
 END_PROVIDER
+
+BEGIN_PROVIDER [double precision, factor_een_naive]
+ implicit none
+ BEGIN_DOC
+ ! Electron-electron nucleus contribution to Jastrow factor in a naive way
+ END_DOC
+ integer :: i, j, alpha, p, k, l, lmax, cindex
+ double precision :: ria, rja, rij
+
+ PROVIDE cord_vect
+ factor_een_naive = 0.0d0
+ 
+ do alpha = 1, nnuc
+    do j = 2, nelec
+       rja = rescale_een_n(j, alpha)
+       do i = 1, j - 1
+          ria = rescale_een_n(i, alpha)
+          rij = rescale_een_e(i, j)
+          cindex = 0
+          do p = 2, ncord
+             do k = p - 1, 0, -1
+                if ( k /= 0 ) then
+                   lmax = p - k
+                else
+                   lmax = p - k - 2
+                end if
+                do l = lmax, 0, -1
+                   if ( iand(p - k - l, 1) == 0 ) then
+                      cindex = cindex + 1
+                      factor_een_naive = factor_een_naive + &
+                           cord_vect(cindex, typenuc_arr(alpha)) * &
+                           rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1)
+                      print *, "a", (ria * rja) ** rshift(p - k - l, 1)
+                   end if
+                end do
+             end do
+          end do
+       end do
+    end do
+ end do
+
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, factor_een_prog]
+ implicit none
+ BEGIN_DOC
+ ! Electron-electron nucleus contribution to Jastrow factor in a naive way
+ END_DOC
+ integer :: alpha, i, j, p, k, l, lmax, m, cindex
+ double precision :: ria, rja, rij, rij_inv
+ double precision :: c, c_inv, t, x, y, z ! Placeholders for optimization
+                                                                                                 
+ PROVIDE cord_vect
+ factor_een_prog = 0.0d0
+                                                                                                 
+ do alpha = 1, nnuc
+    do j = 2, nelec
+       rja = rescale_een_n(j, alpha)
+       do i = 1, j - 1
+          ria = rescale_een_n(i, alpha)
+          rij = rescale_een_e(i, j)
+          rij_inv =  1.0d0 / (rij * rij)
+          c = ria * rja
+          c_inv = 1.0d0 / c
+          cindex = 0
+          do p = 2, ncord
+
+             x = 1.0d0
+             do l = 1, p - 1
+               x = x * rij
+             end do
+
+             do k = p - 1, 0, -1
+                if ( k /= 0 ) then
+                   lmax = p - k
+                else
+                   lmax = p - k - 2
+                end if
+
+                t = 1.0d0
+                do l = 1, rshift(p - k, 1)
+                  t = t * c
+                end do
+
+                do l = lmax, iand(p - k, 1), -2
+                   cindex = cindex + 1
+                   factor_een_prog = factor_een_prog + &
+                        cord_vect(cindex, typenuc_arr(alpha)) * &
+                        x * (ria ** l + rja ** l) * t
+                   t = t * c_inv
+                   x = x * rij_inv
+                end do
+
+             end do
+          end do
+       end do
+    end do
+ end do
+                                                                                                 
+END_PROVIDER

electrons.irp.f

@@ -51,6 +51,28 @@ BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
  enddo
 END_PROVIDER
 
+BEGIN_PROVIDER [double precision, asymp_jasb, (2)]
+ BEGIN_DOC
+ ! Asymptotic component subtracted from J_ee
+ END_DOC
+ implicit none
+ integer :: i, p
+ double precision :: asym_one, x
+
+ asym_one = bord_vect(1) * kappa_inv / (1.0d0 + bord_vect(2) * kappa_inv)
+ asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
+ 
+ do i = 1, 2
+    x = kappa_inv
+    do p = 2, nbord
+       x = x * kappa_inv
+       asymp_jasb(i) = asymp_jasb(i) + bord_vect(p + 1) * x
+    end do
+ end do
+
+END_PROVIDER
+ 
+
 BEGIN_PROVIDER [double precision, factor_ee]
  implicit none
  BEGIN_DOC
@@ -62,29 +84,26 @@ BEGIN_PROVIDER [double precision, factor_ee]
  factor_ee = 0.0d0
 
  do j = 1, nelec
-    do i = 1, nelec
+    do i = 1, j - 1
        x = rescale_ee(i, j) 
        pow_ser = 0.0d0
        spin_fact = 1.0d0
-       ipar = 0
+       ipar = 1
 
        do p = 2, nbord
           x = x * rescale_ee(i, j)
           pow_ser = pow_ser + bord_vect(p + 1) * x
        end do
 
-       if ((i.le.nelec_up .and. j.le.nelec_up) .or. &
-	       (i.gt.nelec_up .and. j.gt.nelec_up)) then
+       if (j.le.nelec_up .or. i.gt.nelec_up) then
            spin_fact = 0.5d0
-	   ipar = 1
+	   ipar = 2
        end if
 
        factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) &
-            / (1.0d0 + bord_vect(2) * rescale_ee(i, j)) + pow_ser
+            / (1.0d0 + bord_vect(2) * rescale_ee(i, j)) - asymp_jasb(ipar) + pow_ser
 
     end do
  end do
 
- factor_ee = 0.5d0 * factor_ee
-
 END_PROVIDER

jastrow_provider.irp.f

@@ -5,11 +5,13 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
  END_DOC
  integer :: i, j
 
- print *, factor_ee
- print *, factor_en
- print *, factor_een
+ print *, "J_ee = ", factor_ee
+ print *, "J_en = ", factor_en
+ print *, "J_een = ", factor_een
+ print *, "J_enn_naive = ", factor_een_naive
+ print *, "J_enn_prog = ", factor_een_prog
+ print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een
 
  jastrow_full = dexp(factor_ee + factor_en + factor_een)
 
 END_PROVIDER
-