diff --git a/deriv_num b/deriv_num index 8285475..c8f64bd 100755 Binary files a/deriv_num and b/deriv_num differ diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f index bff5d4d..dd17379 100644 --- a/el_nuc_el.irp.f +++ b/el_nuc_el.irp.f @@ -10,42 +10,41 @@ BEGIN_PROVIDER [ double precision, factor_een ] double precision :: f(nnuc,0:ncord-2,0:ncord-2) double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1) - factor_een = factor_een_blas - return - +! factor_een = factor_een_blas +! return factor_een = 0.0d0 do p = 2, ncord - do k = 0, p - 1 - if (k /= 0) then - lmax = p - k - else - lmax = p - k - 2 - endif - do l = 0, lmax - if ( iand(p - k - l, 1) == 1) cycle + do k = 0, p - 1 + if (k /= 0) then + lmax = p - k + else + lmax = p - k - 2 + endif + do l = 0, lmax + if ( iand(p - k - l, 1) == 1) cycle - m = (p - k - l) / 2 - - do a = 1, nnuc - accu2 = 0.d0 - cn = cord_vect_lkp(l, k, p, typenuc_arr(a)) - do j = 2, nelec - accu = 0.d0 - do i = 1, j-1 - accu = accu + rescale_een_e(i,j,k) * & - rescale_een_n(i,a,m) * rescale_een_n(j,a,m+l) + & - rescale_een_e(i,j,k) * & - rescale_een_n(i,a,m+l) * rescale_een_n(j,a,m) - enddo - accu2 = accu2 + accu - enddo - factor_een = factor_een + accu2 * cn - enddo + m = (p - k - l) / 2 + do a = 1, nnuc + accu2 = 0.d0 + cn = cord_vect_lkp(l, k, p, typenuc_arr(a)) + do j = 1, nelec + accu = 0.d0 + do i = 1, nelec + accu = accu + & + rescale_een_e(i,j,k) * & + rescale_een_n(i,a,m) * & + rescale_een_n(j,a,m+l) + enddo + accu2 = accu2 + accu + enddo + factor_een = factor_een + accu2 * cn enddo - enddo + + enddo + enddo enddo END_PROVIDER diff --git a/jastrow b/jastrow index 0a1ebd8..05b2e62 100755 Binary files a/jastrow and b/jastrow differ