devel/trexio/export_trexio.irp.f

@@ -71,101 +71,99 @@ subroutine run
 ! Pseudo-potentials
 ! -----------------
 
-  if (do_pseudo) then
+  print *, 'ECP'
 
-    print *, 'ECP'
-    integer                       :: num
+  integer                       :: num
 
-    num = 0
-    do k=1,pseudo_klocmax
+  num = 0
+  do k=1,pseudo_klocmax
+    do i=1,nucl_num
+      if (pseudo_dz_k(i,k) /= 0.d0) then
+        num = num+1
+      end if
+    end do
+  end do
+
+  do l=0,pseudo_lmax
+    do k=1,pseudo_kmax
       do i=1,nucl_num
-        if (pseudo_dz_k(i,k) /= 0.d0) then
+        if (pseudo_dz_kl(i,k,l) /= 0.d0) then
           num = num+1
         end if
       end do
     end do
+  end do
 
+  integer, allocatable          :: ang_mom(:), nucleus_index(:), power(:), lmax(:)
+  double precision, allocatable :: exponent(:), coefficient(:)
+
+  allocate(ang_mom(num), nucleus_index(num), exponent(num), coefficient(num), power(num), &
+           lmax(nucl_num) )
+
+  do i=1,nucl_num
+    lmax(i) = -1
     do l=0,pseudo_lmax
       do k=1,pseudo_kmax
-        do i=1,nucl_num
-          if (pseudo_dz_kl(i,k,l) /= 0.d0) then
-            num = num+1
-          end if
-        end do
-      end do
-    end do
-
-    integer, allocatable          :: ang_mom(:), nucleus_index(:), power(:), lmax(:)
-    double precision, allocatable :: exponent(:), coefficient(:)
-
-    allocate(ang_mom(num), nucleus_index(num), exponent(num), coefficient(num), power(num), &
-            lmax(nucl_num) )
-
-    do i=1,nucl_num
-      lmax(i) = -1
-      do l=0,pseudo_lmax
-        do k=1,pseudo_kmax
-          if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
-            lmax(i) = max(lmax(i), l)
-          end if
-        end do
-      end do
-    end do
-
-    j = 0
-    do i=1,nucl_num
-      do k=1,pseudo_klocmax
-        if (pseudo_dz_k_transp(k,i) /= 0.d0) then
-          j = j+1
-          ang_mom(j) = lmax(i)+1
-          nucleus_index(j) = i
-          exponent(j) = pseudo_dz_k_transp(k,i)
-          coefficient(j) = pseudo_v_k_transp(k,i)
-          power(j) = pseudo_n_k_transp(k,i)
+        if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
+          lmax(i) = max(lmax(i), l)
         end if
       end do
+    end do
+  end do
 
-      do l=0,lmax(i)
-        do k=1,pseudo_kmax
-          if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
-            j = j+1
-            ang_mom(j) = l
-            nucleus_index(j) = i
-            exponent(j) = pseudo_dz_kl_transp(k,l,i)
-            coefficient(j) = pseudo_v_kl_transp(k,l,i)
-            power(j) = pseudo_n_kl_transp(k,l,i)
-          end if
-        end do
-      end do
+  j = 0
+  do i=1,nucl_num
+    do k=1,pseudo_klocmax
+      if (pseudo_dz_k_transp(k,i) /= 0.d0) then
+        j = j+1
+        ang_mom(j) = lmax(i)+1
+        nucleus_index(j) = i
+        exponent(j) = pseudo_dz_k_transp(k,i)
+        coefficient(j) = pseudo_v_k_transp(k,i)
+        power(j) = pseudo_n_k_transp(k,i)
+      end if
     end do
 
+    do l=0,lmax(i)
+      do k=1,pseudo_kmax
+        if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
+          j = j+1
+          ang_mom(j) = l
+          nucleus_index(j) = i
+          exponent(j) = pseudo_dz_kl_transp(k,l,i)
+          coefficient(j) = pseudo_v_kl_transp(k,l,i)
+          power(j) = pseudo_n_kl_transp(k,l,i)
+        end if
+      end do
+    end do
+  end do
 
-    lmax(:) = lmax(:)+1
-    rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
-    call check_success(rc)
 
-    rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
-    call check_success(rc)
+  lmax(:) = lmax(:)+1
+  rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
+  call check_success(rc)
 
-    rc = trexio_write_ecp_num(f, num)
-    call check_success(rc)
+  rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
+  call check_success(rc)
 
-    rc = trexio_write_ecp_ang_mom(f, ang_mom)
-    call check_success(rc)
+  rc = trexio_write_ecp_num(f, num)
+  call check_success(rc)
 
-    rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
-    call check_success(rc)
+  rc = trexio_write_ecp_ang_mom(f, ang_mom)
+  call check_success(rc)
 
-    rc = trexio_write_ecp_exponent(f, exponent)
-    call check_success(rc)
+  rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
+  call check_success(rc)
 
-    rc = trexio_write_ecp_coefficient(f, coefficient)
-    call check_success(rc)
+  rc = trexio_write_ecp_exponent(f, exponent)
+  call check_success(rc)
 
-    rc = trexio_write_ecp_power(f, power)
-    call check_success(rc)
+  rc = trexio_write_ecp_coefficient(f, coefficient)
+  call check_success(rc)
+
+  rc = trexio_write_ecp_power(f, power)
+  call check_success(rc)
 
-  endif
 
 
 ! Basis