From 2af293fd291481896cd5114df6f653ca0f04f797 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 8 May 2024 17:38:54 +0200 Subject: [PATCH] minor modifs in BH jastrows --- .../local/non_h_ints_mu/jast_deriv_utils_vect.irp.f | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f b/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f index db06e835..09bb6528 100644 --- a/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f +++ b/plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f @@ -340,8 +340,8 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz) endif tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA) - tmp1 = tmp1 * g12_power(opA) - tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) + tmp1 = tmp1 * g12_power(opA) * tmp + tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp !tmp1 = 0.d0 !if(mpA .gt. 0) then @@ -356,9 +356,12 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz) ! tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA)) !endif - gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)) - grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)) - gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)) +! gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)) +! grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)) +! gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)) + gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1) + grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2) + gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3) enddo ! p enddo ! i_nucl enddo ! jpoint