Merge branch 'dev' into cleaning_dft

scripts/utility/qp_clean_source_files.sh

@@ -0,0 +1,40 @@
+#!/bin/bash
+#
+# Cleans the source files from non-ascii characters
+#
+# Tue Mar 31 18:28:42 CEST 2020
+#
+
+function help() {
+  cat << EOF
+Cleans the source files of QP from non-ascii characters.
+
+Usage:
+
+    $(basename $0) [-h|--help]
+
+Options:
+
+    -h    --help    Prints the help message
+
+EOF
+  exit 0
+}
+
+# Check the QP_ROOT directory
+if [[ -z ${QP_ROOT} ]] ; then
+  echo "The QP_ROOT environment variable is not set."
+  echo "Please reload the quantum_package.rc file."
+  exit 1
+fi
+
+
+FILES=$(grep -e "[\x{00FF}-\x{FFFF}]" ${QP_ROOT}/src/*/*.f | cut -d ':' -f 1 | sort | uniq)
+for F in $FILES ; do
+  echo "Cleaning $F"
+#  vim -c "% s/\%xA0/ /g" -c ":wq" $F
+  perl -pi -e 's/[^[:ascii:]]/ /g' $F
+done
+
+
+

src/casscf/superci_dm.irp.f

@@ -135,7 +135,7 @@ END_PROVIDER
  BEGIN_PROVIDER [double precision, mat_tmp_dm_super_ci, (n_act_orb,n_act_orb)]
  implicit none
  BEGIN_DOC
- ! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
+ ! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
  !
  ! !!!!! WARNING !!!!!! there is a TYPO: a MINUS SIGN SHOULD APPEAR in that term 
  END_DOC

src/cisd/cisd.irp.f

@@ -14,7 +14,7 @@ program cisd
   ! * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural
   !   orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
   !   solution,
-  !   do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
+  !   do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
   !   orbitals as a guess for the :c:func:`scf`.
   !
   !

src/davidson/u0_h_u0.irp.f

@@ -2,9 +2,9 @@
 &BEGIN_PROVIDER [ double precision, psi_s2, (N_states) ]
   implicit none
   BEGIN_DOC
-! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
+! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
 ! 
-! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
+! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
   END_DOC
   call u_0_H_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
   integer :: i

src/determinants/example.irp.f

@@ -146,7 +146,7 @@ subroutine routine_example_psi_det
   double precision, allocatable  :: i_H_psi(:)
   allocate(i_H_psi(N_states))
   i_H_psi = 0.d0
-  print*,'Computing <psi_det(1) | H | psi_det > = \sum_I c_I <psi_det(1)| H | psi_det(I)>'
+  print*,'Computing <psi_det(1) | H | psi_det > = \sum_I c_I <psi_det(1)| H | psi_det(I)>'
   do i = 1, idx(0) ! number of Slater determinants connected to the first one
     print*,'Determinant connected'
     call debug_det(psi_det(1,1,idx(i)),N_int)

src/tools/print_wf.irp.f

@@ -95,7 +95,7 @@ subroutine routine
     print*,'h2,p2 = ',h2,p2
    endif
 
-   print*,'<Ref| H |D_I> = ',hij
+   print*,'<Ref| H |D_I> = ',hij
    print*,'Delta E       = ',h00-hii
    print*,'coef pert (1) = ',coef_1
    print*,'coef 2x2      = ',coef_2_2