diff --git a/scripts/utility/qp_clean_source_files.sh b/scripts/utility/qp_clean_source_files.sh new file mode 100755 index 00000000..c2d4e366 --- /dev/null +++ b/scripts/utility/qp_clean_source_files.sh @@ -0,0 +1,37 @@ +#!/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 -P "\xA0" ${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 +done + diff --git a/src/casscf/superci_dm.irp.f b/src/casscf/superci_dm.irp.f index 0aef222b..ee831c35 100644 --- a/src/casscf/superci_dm.irp.f +++ b/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 diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f index 4153c9a6..6c55e2ff 100644 --- a/src/cisd/cisd.irp.f +++ b/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`. ! ! diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f index 6117a13e..302b8423 100644 --- a/src/davidson/u0_h_u0.irp.f +++ b/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 diff --git a/src/determinants/example.irp.f b/src/determinants/example.irp.f index 4f56f807..9b2c28b6 100644 --- a/src/determinants/example.irp.f +++ b/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 = \sum_I c_I ' + print*,'Computing = \sum_I c_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) diff --git a/src/tools/print_wf.irp.f b/src/tools/print_wf.irp.f index a92d1a51..7e51caaf 100644 --- a/src/tools/print_wf.irp.f +++ b/src/tools/print_wf.irp.f @@ -95,7 +95,7 @@ subroutine routine print*,'h2,p2 = ',h2,p2 endif - print*,' = ',hij + print*,' = ',hij print*,'Delta E = ',h00-hii print*,'coef pert (1) = ',coef_1 print*,'coef 2x2 = ',coef_2_2