Added use_only_lr for long-range only integrals

QuantumPackage · Oct 16, 2023 · ad498b0 · ad498b0
1 parent 8b34372
commit ad498b0
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Showing 2 changed files with 13 additions and 8 deletions.
diff --git a/src/ao_two_e_ints/EZFIO.cfg b/src/ao_two_e_ints/EZFIO.cfg
@@ -42,3 +42,8 @@ doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
 interface: ezfio,provider,ocaml
 default: None
 
+[use_only_lr]
+type: logical
+doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
+interface: ezfio, provider, ocaml
+default: False
diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f
@@ -21,23 +21,25 @@ double precision function ao_two_e_integral(i, j, k, l)
   double precision               :: P_new(0:max_dim,3),P_center(3),fact_p,pp
   double precision               :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
 
-  double precision               :: ao_two_e_integral_schwartz_accel
-
-  double precision               :: ao_two_e_integral_cosgtos
+  double precision, external     :: ao_two_e_integral_erf
+  double precision, external     :: ao_two_e_integral_cosgtos
+  double precision, external     :: ao_two_e_integral_schwartz_accel
 
 
   if(use_cosgtos) then
     !print *, ' use_cosgtos for ao_two_e_integral ?', use_cosgtos
 
     ao_two_e_integral = ao_two_e_integral_cosgtos(i, j, k, l)
 
-  else
+  else if (use_only_lr) then
 
-    if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
+    ao_two_e_integral = ao_two_e_integral_erf(i, j, k, l)
+
+  else if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
 
        ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
 
-    else
+  else
 
       dim1 = n_pt_max_integrals
 
@@ -117,8 +119,6 @@ double precision function ao_two_e_integral(i, j, k, l)
           enddo   ! q
         enddo    ! p
 
-      endif
-
     endif
 
   endif