BLAS for VGL

el_nuc_el.irp.f

@@ -8,8 +8,8 @@ BEGIN_PROVIDER [ double precision, factor_een ]
   integer                        :: i, j, a, p, k, l, lmax, m, n
   double precision               :: cn, accu2, accu
 
-  factor_een = factor_een_blas
+!  factor_een = factor_een_blas
-  return
+!  return
 
  factor_een = 0.0d0
 

el_nuc_el_blas.irp.f

@@ -1,57 +1,5 @@
-BEGIN_PROVIDER [ double precision, factor_een_blas ]
+ BEGIN_PROVIDER [ double precision, factor_een_blas ]
-  implicit none
+&BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
-  BEGIN_DOC
-  ! ElectronE-electron-nuclei contribution to Jastrow factor
-  !
-  ! 4124.84239750000
-  END_DOC
-  integer                        :: i, j, a, p, k, l, lmax, m, n
-  double precision               :: cn(nnuc), accu
-  double precision               :: f(nnuc,0:ncord-2,0:ncord-2)
-  double precision               :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1)
-
- factor_een_blas = 0.0d0
-
- ! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
- do k=0,ncord-1
-   call dgemm('N','N', nelec, nnuc*(ncord+1), nelec, 1.d0,           &
-       rescale_een_e(1,1,k), size(rescale_een_e,1),                  &
-       rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0,            &
-       tmp_c(1,1,0,k), size(tmp_c,1))
- enddo
-
- do p = 2, ncord
-   do k = 0, p - 1
-     m = p-k
-     if (k > 0) then
-       lmax = m
-     else
-       lmax = m - 2
-     endif
-
-     n = shiftr(m,1)
-     do l = iand(m, 1), lmax, 2
-
-       do a = 1, nnuc
-         cn(a) = cord_vect_lkp(l, k, p, typenuc_arr(a))
-       enddo
-
-       do a = 1, nnuc
-         accu = 0.d0
-         do i=1,nelec
-           accu = accu + rescale_een_n(i,a,n) * tmp_c(i,a,n+l,k)
-         enddo
-         factor_een_blas = factor_een_blas + accu * cn(a)
-       enddo
-       n = n-1
-
-     enddo
-   enddo
- enddo
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
  implicit none
  BEGIN_DOC
  ! Dimensions 1-3 : dx, dy, dz
@@ -59,11 +7,12 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
  END_DOC
 
  integer                        :: i, j, a, p, k, l, lmax, m, n
- double precision               :: cn(ncord), x
+ double precision               :: cn(ncord), accu
  double precision               :: f(nnuc,0:ncord-2,0:ncord-2)
  double precision               :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1)
  double precision               :: dtmp_c(4,nelec,nnuc,0:ncord,0:ncord-1)
 
+ factor_een_blas = 0.0d0
  factor_een_deriv_e_blas(1:4,1:nelec) = 0.0d0
 
  ! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl}
@@ -100,7 +49,10 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
        enddo
 
        do a = 1, nnuc
+         accu = 0.d0
+
          do j=1,nelec
+           accu = accu + rescale_een_n(j,a,n) * tmp_c(j,a,n+l,k)
 
            factor_een_deriv_e_blas(1:4,j) = factor_een_deriv_e_blas(1:4,j) + (&
                tmp_c(j,a,n,k) * rescale_een_n_deriv_e(1:4,j,a,n+l) + &
@@ -109,16 +61,18 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ]
                tmp_c(j,a,n+l,k)*rescale_een_n_deriv_e(1:4,j,a,n)     &
                ) * cn(a)
 
-           factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + 2.d0*(&
+           factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + (&
                dtmp_c(1,j,a,n  ,k) * rescale_een_n_deriv_e(1,j,a,n+l) +&
                dtmp_c(2,j,a,n  ,k) * rescale_een_n_deriv_e(2,j,a,n+l) +&
                dtmp_c(3,j,a,n  ,k) * rescale_een_n_deriv_e(3,j,a,n+l) +&
                dtmp_c(1,j,a,n+l,k) * rescale_een_n_deriv_e(1,j,a,n  ) +&
                dtmp_c(2,j,a,n+l,k) * rescale_een_n_deriv_e(2,j,a,n  ) +&
                dtmp_c(3,j,a,n+l,k) * rescale_een_n_deriv_e(3,j,a,n  )&
-               )*cn(a)
+               )*cn(a)*2.d0
 
          enddo
+         factor_een_blas = factor_een_blas + accu * cn(a)
+
        enddo
        n = n-1