Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

scripts/module/module_handler.py

@@ -7,14 +7,17 @@ Usage:
     module_handler.py print_descendant      [<module_name>...]
     module_handler.py clean                 [ --all | <module_name>...]
     module_handler.py tidy                  [ --all | <module_name>...]
+    module_handler.py create_git_ignore     [ --all | <module_name>...]
 
 Options:
     print_descendant        Print the genealogy of the needed modules
     clean                   Used for ninja clean
     tidy                    A light version of clean, where only the intermediate
                             files are removed
+    create_git_ignore       deprecated
     NEED                    The path of NEED file.
                             by default try to open the file in the current path
+
 """
 import os
 import sys
@@ -212,7 +215,7 @@ if __name__ == '__main__':
         # Remove all produced ezfio_config files
         for filename in os.listdir( os.path.join(QP_EZFIO, "config") ):
             os.remove( os.path.join(QP_EZFIO, "config", filename) )
-            
+
 
     elif not arguments['<module_name>']:
         dir_ = os.getcwd()
@@ -237,7 +240,7 @@ if __name__ == '__main__':
 
         l_dir = ['IRPF90_temp', 'IRPF90_man']
         l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile",
-                  "Makefile.depend", ".ninja_log", ".ninja_deps", 
+                  "Makefile.depend", ".ninja_log", ".ninja_deps",
                   "ezfio_interface.irp.f"]
 
         for module in l_module:

src/ao_basis/aos.irp.f

@@ -40,16 +40,19 @@ END_PROVIDER
 
   do i=1,ao_num
 
-    powA(1) = ao_power(i,1) +  ao_power(i,2) +  ao_power(i,3)
-    powA(2) = 0
-    powA(3) = 0
+!    powA(1) = ao_power(i,1) +  ao_power(i,2) +  ao_power(i,3)
+!    powA(2) = 0
+!    powA(3) = 0
+    powA(1) = ao_power(i,1)
+    powA(2) = ao_power(i,2)
+    powA(3) = ao_power(i,3)
 
     ! Normalization of the primitives
     if (primitives_normalized) then
       do j=1,ao_prim_num(i)
         call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
            powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
-        ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
+        ao_coef_normalized(i,j) = ao_coef(i,j)/dsqrt(norm)
       enddo
     else
       do j=1,ao_prim_num(i)
@@ -70,7 +73,7 @@ END_PROVIDER
           norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
         enddo
       enddo
-      ao_coef_normalization_factor(i) = 1.d0/sqrt(norm)
+      ao_coef_normalization_factor(i) = 1.d0/dsqrt(norm)
     else
       ao_coef_normalization_factor(i) = 1.d0
     endif

src/mo_two_e_ints/map_integrals.irp.f

@@ -298,10 +298,6 @@ end
  banned_excitation = .False.
  use_banned_excitation = .False.
 
- ! DEACTIVATED
- return
- ! DEACTIVATED
-
  integer :: i,j, icount
  integer(key_kind)              :: idx
  double precision :: tmp