Fix ao_sphe_overlap

etc/openmp.rc

@@ -1 +1 @@
-export OMP_NESTED=True
+#export OMP_NESTED=True

src/ao_one_e_ints/ao_ortho_canonical.irp.f

@@ -1,5 +1,5 @@
  BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
-&BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num ]
+&BEGIN_PROVIDER [ integer, ao_sphe_num ]
   implicit none
   BEGIN_DOC
 ! Coefficients to go from cartesian to spherical coordinates in the current
@@ -13,23 +13,23 @@
   ao_cart_to_sphe_coef(:,:) = 0.d0
   ! Assume order provided by ao_power_index
   i = 1
-  ao_cart_to_sphe_num = 0
+  ao_sphe_num = 0
   do while (i <= ao_num)
     select case ( ao_l(i) )
       case (0)
-        ao_cart_to_sphe_num += 1
-        ao_cart_to_sphe_coef(i,ao_cart_to_sphe_num) = 1.d0
+        ao_sphe_num += 1
+        ao_cart_to_sphe_coef(i,ao_sphe_num) = 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_$SHELL,1)
-              ao_cart_to_sphe_coef(i+j-1,ao_cart_to_sphe_num+k) = cart_to_sphe_$SHELL(j,k)
+              ao_cart_to_sphe_coef(i+j-1,ao_sphe_num+k) = cart_to_sphe_$SHELL(j,k)
             enddo
           enddo
           i += size(cart_to_sphe_$SHELL,1)
-          ao_cart_to_sphe_num += size(cart_to_sphe_$SHELL,2)
+          ao_sphe_num += size(cart_to_sphe_$SHELL,2)
         endif
       SUBST [ SHELL ]
         1;;
@@ -49,36 +49,36 @@
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_overlap, (ao_cart_to_sphe_num,ao_cart_to_sphe_num) ]
+BEGIN_PROVIDER [ double precision, ao_sphe_overlap, (ao_sphe_num,ao_sphe_num) ]
  implicit none
  BEGIN_DOC
  ! |AO| overlap matrix in the spherical basis set
  END_DOC
- double precision, allocatable :: S(:,:)
- allocate (S(ao_cart_to_sphe_num,ao_num))
+ double precision, allocatable :: tmp(:,:)
+ allocate (tmp(ao_sphe_num,ao_num))
 
- call dgemm('T','N',ao_cart_to_sphe_num,ao_num,ao_num, 1.d0, &
+ call dgemm('T','N',ao_sphe_num,ao_num,ao_num, 1.d0, &
    ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
-   ao_overlap,size(ao_overlap,1), 0.d0, &
-   S, size(S,1))
+   S_inv,size(ao_overlap,1), 0.d0, &
+   tmp, size(tmp,1))
 
- call dgemm('N','N',ao_cart_to_sphe_num,ao_cart_to_sphe_num,ao_num, 1.d0, &
-   S, size(S,1), &
+ call dgemm('N','N',ao_sphe_num,ao_sphe_num,ao_num, 1.d0, &
+   tmp, size(tmp,1), &
    ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), 0.d0, &
-   ao_cart_to_sphe_overlap,size(ao_cart_to_sphe_overlap,1))
+   ao_sphe_overlap,size(ao_sphe_overlap,1))
 
- deallocate(S)
+ deallocate(tmp)
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_num) ]
+BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_sphe_num,ao_num) ]
  implicit none
  BEGIN_DOC
  ! Inverse of :c:data:`ao_cart_to_sphe_coef`
  END_DOC
 
  call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),&
-   ao_num,ao_cart_to_sphe_num, &
+   ao_num,ao_sphe_num, &
    ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1), lin_dep_cutoff)
 END_PROVIDER
 
@@ -120,17 +120,17 @@ END_PROVIDER
 
     double precision, allocatable :: S(:,:)
 
-    allocate(S(ao_cart_to_sphe_num,ao_cart_to_sphe_num))
+    allocate(S(ao_sphe_num,ao_sphe_num))
     S = 0.d0
-    do i=1,ao_cart_to_sphe_num
+    do i=1,ao_sphe_num
       S(i,i) = 1.d0
     enddo
 
-    ao_ortho_canonical_num = ao_cart_to_sphe_num
-    call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
-      ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff)
+    ao_ortho_canonical_num = ao_sphe_num
+    call ortho_canonical(ao_sphe_overlap, size(ao_sphe_overlap,1), &
+      ao_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff)
 
-    call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, &
+    call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_sphe_num, 1.d0, &
       ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), &
       S, size(S,1), &
       0.d0, ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1))
@@ -167,3 +167,4 @@ BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonica
     enddo
   enddo
 END_PROVIDER
+

src/mo_basis/mos.irp.f

@@ -346,3 +346,12 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
   deallocate(T)
 end
 
+
+BEGIN_PROVIDER [ double precision, mo_coef_spherical]
+ implicit none
+ BEGIN_DOC
+ ! MO coefficients in the basis of spherical harmonics AOs.
+ END_DOC
+ 
+END_PROVIDER
+