rank_max

QuantumPackage · Jul 29, 2024 · edf3a27 · edf3a27
1 parent cb8bef2
commit edf3a27
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f
@@ -174,8 +174,11 @@ double precision function get_ao_integ_chol(i,j,k,l)
  np = int(np8,4)
  if (np <= 0) stop 'np<=0'
 
-! rank_max = min(np,20*elec_num*elec_num)
  rank_max = np
+ ! Avoid too large arrays when there are many electrons
+ if (elec_num > 10) then
+ rank_max = min(np,20*elec_num*elec_num)
+ endif
  call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
  call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))