Corrected tests in AOs

src/AOs/README.rst

@@ -29,7 +29,7 @@ Assumptions
 
    \int \left(\chi_i({\bf r}) \right)^2 dr = 1
 
-* The AO coefficients in the EZFIO files are not normalized
+* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
 * The AO coefficients and exponents are ordered in increasing order of exponents
 
 

src/AOs/tests/test_aos.irp.f

@@ -0,0 +1,16 @@
+program test_aos
+  implicit none
+  integer                        :: i,j,n
+  character*(32), parameter      :: f = '(A,i3,x,i2,x,A,E25.16)'
+  
+  do i=1,ao_num
+    print *, 'nucl', i, ':', ao_nucl(i)
+    do j=1,ao_prim_num(i)
+      print f, 'expo', i, j, ':', ao_expo_transp(j,i)
+      print f, 'coef', i, j, ':', ao_coef_transp(j,i)
+    enddo
+    do j=1,3
+      print *, 'power',i, j, ':', ao_power(i,j)
+    enddo
+  enddo
+end

src/AOs/tests/test_overlap.irp.f

@@ -1,12 +0,0 @@
-program test_normalization
-  implicit none
-  integer                        :: i,j
-  character*(64), parameter      :: f = '(i3.3,a,i3.3,a3,F12.8)'
-  do j=1,ao_num
-    do i=1,ao_num
-      if (abs(ao_overlap(i,j)) > 1.d-6) then
-        print f, i,'_',j, ' : ', ao_overlap(i,j)
-      endif
-    enddo
-  enddo
-end