Added jastrow_jast_qmckl_spin_independent

plugins/local/jastrow/EZFIO.cfg

@@ -95,6 +95,12 @@ type: double precision
 size: (jastrow.jast_qmckl_c_vector_size)
 interface: ezfio, provider
 
+[jast_qmckl_spin_independent]
+doc: If True, cusp is 0.25 for same-spin pairs and 0.5 for opposite. Otherwise, 0.5 for both
+type: logical
+interface: ezfio, provider
+default: True
+
 [j1e_size]
 type: integer
 doc: number of functions per atom in 1e-Jastrow

plugins/local/non_h_ints_mu/qmckl.irp.f

@@ -9,7 +9,10 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
 
   qmckl_ctx_jastrow = qmckl_context_create()
 
-  rc =  qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, 1)
+  if (.not.jast_qmckl_spin_independent) then
+    print *, 'WARNING: In QMCkl Jastrow, jast_qmckl_spin_independent should to be set to True'
+  endif
+  rc =  qmckl_set_jastrow_champ_spin_independent(qmckl_ctx_jastrow, jast_qmckl_spin_independent)
   rc = qmckl_check(qmckl_ctx_jastrow, rc)
   if (rc /= QMCKL_SUCCESS) stop -1
 

scripts/import_champ_jastrow.py

@@ -66,4 +66,5 @@ if __name__ == '__main__':
   ezfio.set_jastrow_jast_qmckl_a_vector(jastrow['vec_a'])
   ezfio.set_jastrow_jast_qmckl_b_vector(jastrow['vec_b'])
   ezfio.set_jastrow_jast_qmckl_c_vector(jastrow['vec_c'])
+  ezfio.set_jastrow_jast_qmckl_spin_independent(True)
 

src/ao_basis/spherical_to_cartesian.irp.f

@@ -805,3 +805,74 @@ END_PROVIDER
 
 
 
+ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
+&BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_normalization, (ao_num)]
+  implicit none
+  BEGIN_DOC
+! Coefficients to go from cartesian to spherical coordinates in the current
+! basis set
+!
+!  S_cart^-1 <cart|sphe>
+  END_DOC
+  integer :: i
+  integer, external              :: ao_power_index
+  integer                        :: ibegin,j,k
+  integer                        :: prev, ao_sphe_count
+  prev = 0
+  ao_cart_to_sphe_coef(:,:) = 0.d0
+  ao_cart_to_sphe_normalization(:) = 1.d0
+
+  if (ao_cartesian) then
+    ! Identity matrix
+    do i=1,ao_sphe_num
+      ao_cart_to_sphe_coef(i,i) = 1.d0
+    enddo
+
+  else
+    ! Assume order provided by ao_power_index
+    i = 1
+    ao_sphe_count = 0
+    do while (i <= ao_num)
+      select case ( ao_l(i) )
+        case (0)
+          ao_sphe_count += 1
+          ao_cart_to_sphe_coef(i,ao_sphe_count) = 1.d0
+          ao_cart_to_sphe_normalization(i) = 1.d0
+          i += 1
+        BEGIN_TEMPLATE
+        case ($SHELL)
+          if (ao_power(i,1) == $SHELL) then
+            do k=1,size(cart_to_sphe_$SHELL,2)
+              do j=1,size(cart_to_sphe_$SHELL,1)
+                ao_cart_to_sphe_coef(i+j-1,ao_sphe_count+k) = cart_to_sphe_$SHELL(j,k)
+              enddo
+            enddo
+            do j=1,size(cart_to_sphe_$SHELL,1)
+              ao_cart_to_sphe_normalization(i+j-1) = cart_to_sphe_norm_$SHELL(j)
+            enddo
+            i += size(cart_to_sphe_$SHELL,1)
+            ao_sphe_count += size(cart_to_sphe_$SHELL,2)
+          endif
+        SUBST [ SHELL ]
+          1;;
+          2;;
+          3;;
+          4;;
+          5;;
+          6;;
+          7;;
+          8;;
+          9;;
+        END_TEMPLATE
+        case default
+          stop 'Error in ao_cart_to_sphe : angular momentum too high'
+      end select
+    enddo
+
+  endif
+
+  if (ao_sphe_count /= ao_sphe_num) then
+    call qp_bug(irp_here, ao_sphe_count, "ao_sphe_count /= ao_sphe_num")
+  endif
+END_PROVIDER
+

src/ao_one_e_ints/ao_ortho_canonical.irp.f

@@ -1,74 +1,3 @@
- BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
-&BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_normalization, (ao_num)]
-  implicit none
-  BEGIN_DOC
-! Coefficients to go from cartesian to spherical coordinates in the current
-! basis set
-!
-!  S_cart^-1 <cart|sphe>
-  END_DOC
-  integer :: i
-  integer, external              :: ao_power_index
-  integer                        :: ibegin,j,k
-  integer                        :: prev, ao_sphe_count
-  prev = 0
-  ao_cart_to_sphe_coef(:,:) = 0.d0
-  ao_cart_to_sphe_normalization(:) = 1.d0
-
-  if (ao_cartesian) then
-    ! Identity matrix
-    do i=1,ao_sphe_num
-      ao_cart_to_sphe_coef(i,i) = 1.d0
-    enddo
-
-  else
-    ! Assume order provided by ao_power_index
-    i = 1
-    ao_sphe_count = 0
-    do while (i <= ao_num)
-      select case ( ao_l(i) )
-        case (0)
-          ao_sphe_count += 1
-          ao_cart_to_sphe_coef(i,ao_sphe_count) = 1.d0
-          ao_cart_to_sphe_normalization(i) = 1.d0
-          i += 1
-        BEGIN_TEMPLATE
-        case ($SHELL)
-          if (ao_power(i,1) == $SHELL) then
-            do k=1,size(cart_to_sphe_$SHELL,2)
-              do j=1,size(cart_to_sphe_$SHELL,1)
-                ao_cart_to_sphe_coef(i+j-1,ao_sphe_count+k) = cart_to_sphe_$SHELL(j,k)
-              enddo
-            enddo
-            do j=1,size(cart_to_sphe_$SHELL,1)
-              ao_cart_to_sphe_normalization(i+j-1) = cart_to_sphe_norm_$SHELL(j)
-            enddo
-            i += size(cart_to_sphe_$SHELL,1)
-            ao_sphe_count += size(cart_to_sphe_$SHELL,2)
-          endif
-        SUBST [ SHELL ]
-          1;;
-          2;;
-          3;;
-          4;;
-          5;;
-          6;;
-          7;;
-          8;;
-          9;;
-        END_TEMPLATE
-        case default
-          stop 'Error in ao_cart_to_sphe : angular momentum too high'
-      end select
-    enddo
-
-  endif
-
-  if (ao_sphe_count /= ao_sphe_num) then
-    call qp_bug(irp_here, ao_sphe_count, "ao_sphe_count /= ao_sphe_num")
-  endif
-END_PROVIDER
-
 BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_overlap, (ao_sphe_num,ao_sphe_num) ]
  implicit none
  BEGIN_DOC