Cleaning

plugins/Hartree_Fock/debug_libint.irp.f

@@ -12,6 +12,7 @@
    integer :: n1,n2,n3,n4
    integer :: f1,f2,f3,f4,f1234
 
+   PROVIDE has_libint
    ! =================== !
    ! Loop over the shell !
    ! =================== !
@@ -85,7 +86,6 @@
                            !Verify with the manu's one
                            ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
    
-                           if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) )  THEN
 
                               print*, bf1,bf2,bf3,bf4
                               print*,"r", ref
@@ -94,6 +94,7 @@
                               print*,"l/r", libint/ref
                               print*,"n", norm
 
+                           if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) )  THEN
                               call exit(1)
                            end if
 

src/Integrals_Bielec/q_package.ezfio_config

@@ -4,3 +4,5 @@ work
 save
   empty     logical
 
+libint
+  empty     logical

src/Integrals_Monoelec/shell.irp.f

@@ -1,30 +1,45 @@
 use libint_module
-BEGIN_PROVIDER [ logical, libint_initialized ]
- implicit none
- BEGIN_DOC
- ! if true, libint is initialized
- END_DOC
- call init_libint(trim(ezfio_filename)//char((0)))
+BEGIN_PROVIDER [ logical, has_libint ]
+  implicit none
+  BEGIN_DOC
+  ! If true, use libint
+  END_DOC
+  character                      :: y
+  call getenv('QP_LIBINT', y)
+  if (y=='1') then
+    has_libint = .True.
+    call init_libint(trim(ezfio_filename)//char((0)))
+  else
+    PROVIDE ezfio_filename
+    has_libint = .False.
+  endif
+    
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, shell_num ]
- implicit none
- BEGIN_DOC
- ! Number of shells
- END_DOC
- PROVIDE libint_initialized
- shell_num = get_nb_shell()
-
+  implicit none
+  BEGIN_DOC
+  ! Number of shells
+  END_DOC
+  if (has_libint) then
+    shell_num = get_nb_shell()
+  else
+    stop 'shell_num not implemented without libint'
+  endif
+  
 END_PROVIDER
 
 
 BEGIN_PROVIDER [ integer, shell_idx, (2,shell_num) ]
- implicit none
- BEGIN_DOC
- ! Contains the 1st and last AO index in each shell
- END_DOC
- PROVIDE libint_initialized
- call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
+  implicit none
+  BEGIN_DOC
+  ! Contains the 1st and last AO index in each shell
+  END_DOC
+  if (has_libint) then
+    call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
+  else
+    stop 'shell_idx not implemented without libint'
+  endif
 END_PROVIDER