diff --git a/deriv_num b/deriv_num index 064ef5b..2430595 100755 Binary files a/deriv_num and b/deriv_num differ diff --git a/deriv_num.irp.f b/deriv_num.irp.f index 8debb1c..e5a3ddc 100644 --- a/deriv_num.irp.f +++ b/deriv_num.irp.f @@ -37,6 +37,7 @@ print *, '' SUBST [X, Y, Z] factor_ee ; ; 1;; END_TEMPLATE + !factor_een ; ; 1;; !rescale_een_e ; (1,3,1) ; 1,3,1 ;; !rescale_een_n ; (1,1,2) ; 1,1,2 ;; @@ -48,5 +49,4 @@ END_TEMPLATE !elnuc_dist ; (1,1); 1,1 ;; !elec_dist ; (1,2); 1,2 ;; - end program diff --git a/jastrow b/jastrow index 0f6c31a..1f5540f 100755 Binary files a/jastrow and b/jastrow differ diff --git a/jastrow.irp.f b/jastrow.irp.f index fd34fc7..340650c 100644 --- a/jastrow.irp.f +++ b/jastrow.irp.f @@ -2,5 +2,6 @@ program jastrow implicit none print *, 'The total Jastrow factor' print *, jastrow_full + !PROVIDE jastrow_full end program diff --git a/jastrow_provider.irp.f b/jastrow_provider.irp.f index d66a07e..1a65d05 100644 --- a/jastrow_provider.irp.f +++ b/jastrow_provider.irp.f @@ -9,10 +9,6 @@ BEGIN_PROVIDER [ double precision, jastrow_full ] print *, "J_en = ", factor_en print *, "J_een = ", factor_een print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een - print *, "\nabla_ix J_een", factor_een_deriv_e(1, :) - print *, "\nabla_iy J_een", factor_een_deriv_e(2, :) - print *, "\nabla_iz J_een", factor_een_deriv_e(3, :) - print *, "\nabla_i^2 J_een", factor_een_deriv_e(4, :) jastrow_full = dexp(factor_ee + factor_en + factor_een)