added 1e-term to Mu_Nu

plugins/local/non_h_ints_mu/jast_1e_utils.irp.f

@@ -126,9 +126,9 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
   integer                       :: ij, kl, mn
   integer                       :: info, n_svd, LWORK
   double precision              :: g
-  double precision              :: t0, t1
+  double precision              :: t0, t1, svd_t0, svd_t1
   double precision              :: cutoff_svd, D1_inv
-  double precision              :: accu, norm, diff
+  double precision, allocatable :: diff(:)
   double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
   double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
   double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
@@ -211,9 +211,6 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
   enddo
 
   call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
-  !call dgemm( "T", "N", ao_num*ao_num, 1, n_points_final_grid, 1.d0            &
-  !          , tmp(1,1,1), n_points_final_grid, u1e_tmp(1), n_points_final_grid &
-  !          , 0.d0, b(1), ao_num*ao_num)
 
   deallocate(u1e_tmp)
   deallocate(tmp)
@@ -223,6 +220,8 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
 
   allocate(D(ao_num*ao_num), U(ao_num*ao_num,ao_num*ao_num), Vt(ao_num*ao_num,ao_num*ao_num))
 
+  call wall_time(svd_t0)
+
   allocate(work(1))
   lwork = -1
   call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A(1,1,1,1), ao_num*ao_num &
@@ -244,6 +243,9 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
 
   deallocate(work)
 
+  call wall_time(svd_t1)
+  print*, ' SVD time (min) ', (svd_t1-svd_t0)/60.d0
+
   if(D(1) .lt. 1d-14) then
     print*, ' largest singular value is very small:', D(1)
     n_svd = 1
@@ -289,24 +291,12 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
 
   ! ---
 
-  accu = 0.d0
+  allocate(diff(ao_num*ao_num))
-  norm = 0.d0
-  do k = 1, ao_num
-    do l = 1, ao_num
-      kl = (k-1)*ao_num + l
-      diff = 0.d0
-      do i = 1, ao_num
-        do j = 1, ao_num
-          diff += A_tmp(k,l,i,j) * coef_fit(j,i)
-        enddo
-      enddo
 
-      !print*, kl, b(kl)
+  call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A_tmp(1,1,1,1), ao_num*ao_num, coef_fit(1,1), 1, 0.d0, diff(1), 1)
-      accu += dabs(diff - b(kl))
+  print*, ' accu total on Ax = b (%) = ', 100.d0*sum(dabs(diff-b))/sum(dabs(b))
-      norm += dabs(b(kl))
+
-    enddo
+  deallocate(diff)
-  enddo
-  print*, ' accu total on Ax = b (%) = ', 100.d0*accu/norm
   deallocate(A_tmp)
 
   ! ---

plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f

@@ -558,6 +558,8 @@ subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
   double precision, allocatable :: env_r2(:)
   double precision, allocatable :: u2b_r12(:)
   double precision, allocatable :: gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
+  double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
+  double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
   double precision, external    :: env_nucl
 
   PROVIDE j1e_type j2e_type env_type
@@ -604,6 +606,46 @@ subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
 
     endif ! env_type
 
+  elseif(j2e_type .eq. "Mu_Nu") then
+
+    if(env_type .eq. "None") then
+
+      call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, resx, resy, resz)
+
+    else
+
+      ! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
+
+      allocate(env_r2(n_grid2))
+      allocate(u2b_mu(n_grid2))
+      allocate(u2b_nu(n_grid2))
+      allocate(gradx1_mu(n_grid2), grady1_mu(n_grid2), gradz1_mu(n_grid2))
+      allocate(gradx1_nu(n_grid2), grady1_nu(n_grid2), gradz1_nu(n_grid2))
+
+      env_r1 = env_nucl(r1)
+      call grad1_env_nucl(r1, grad1_env)
+      call env_nucl_r1_seq(n_grid2, env_r2)
+
+      call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
+      call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
+
+      call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, gradx1_mu, grady1_mu, gradz1_mu)
+      call grad1_jmu_r1_seq(nu_erf, r1, n_grid2, gradx1_nu, grady1_nu, gradz1_nu)
+
+      do jpoint = 1, n_points_extra_final_grid
+        resx(jpoint) = gradx1_nu(jpoint) + ((gradx1_mu(jpoint) - gradx1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(1)) * env_r2(jpoint)
+        resy(jpoint) = grady1_nu(jpoint) + ((grady1_mu(jpoint) - grady1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(2)) * env_r2(jpoint)
+        resz(jpoint) = gradz1_nu(jpoint) + ((gradz1_mu(jpoint) - gradz1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(3)) * env_r2(jpoint)
+      enddo
+
+      deallocate(env_r2)
+      deallocate(u2b_mu)
+      deallocate(u2b_nu)
+      deallocate(gradx1_mu, grady1_mu, gradz1_mu)
+      deallocate(gradx1_nu, grady1_nu, gradz1_nu)
+
+    endif ! env_type
+
   else
 
     print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
@@ -635,6 +677,7 @@ subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
   double precision              :: grad1_env(3), r1(3)
   double precision, allocatable :: env_r2(:)
   double precision, allocatable :: u2b_r12(:)
+  double precision, allocatable :: u2b_mu(:), u2b_nu(:)
   double precision, external    :: env_nucl
 
   PROVIDE j1e_type j2e_type env_type
@@ -672,6 +715,36 @@ subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
 
     endif ! env_type
 
+  elseif(j2e_type .eq. "Mu_Nu") then
+
+    if(env_type .eq. "None") then
+
+      call jmu_r1_seq(mu_erf, r1, n_grid2, res)
+
+    else
+
+      ! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
+
+      allocate(env_r2(n_grid2))
+      allocate(u2b_mu(n_grid2))
+      allocate(u2b_nu(n_grid2))
+
+      env_r1 = env_nucl(r1)
+      call env_nucl_r1_seq(n_grid2, env_r2)
+
+      call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
+      call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
+
+      do jpoint = 1, n_points_extra_final_grid
+        res(jpoint) = u2b_nu(jpoint) + (u2b_mu(jpoint) - u2b_nu(jpoint)) * env_r1 * env_r2(jpoint)
+      enddo
+
+      deallocate(env_r2)
+      deallocate(u2b_mu)
+      deallocate(u2b_nu)
+
+    endif ! env_type
+
   else
 
     print *, ' Error in get_u12_withsq_r1_seq: Unknown Jastrow'

plugins/local/non_h_ints_mu/tc_integ_num.irp.f

@@ -45,7 +45,6 @@
   !$OMP END DO
   !$OMP END PARALLEL
 
-  ! n_points_final_grid = n_blocks * n_pass + n_rest
   call total_memory(mem)
   mem      = max(1.d0, qp_max_mem - mem)
   n_double = mem * 1.d8