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cleaned some dirty non ascii character
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scripts/utility/qp_clean_source_files.sh
Executable file
37
scripts/utility/qp_clean_source_files.sh
Executable file
@ -0,0 +1,37 @@
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#!/bin/bash
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#
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# Cleans the source files from non-ascii characters
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#
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# Tue Mar 31 18:28:42 CEST 2020
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#
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function help() {
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cat << EOF
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Cleans the source files of QP from non-ascii characters.
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Usage:
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$(basename $0) [-h|--help]
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Options:
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-h --help Prints the help message
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EOF
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exit 0
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}
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# Check the QP_ROOT directory
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if [[ -z ${QP_ROOT} ]] ; then
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echo "The QP_ROOT environment variable is not set."
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echo "Please reload the quantum_package.rc file."
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exit 1
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fi
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FILES=$(grep -P "\xA0" ${QP_ROOT}/src/*/*.f | cut -d ':' -f 1 | sort | uniq)
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for F in $FILES ; do
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echo "Cleaning $F"
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vim -c "% s/\%xA0/ /g" -c ":wq" $F
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done
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@ -135,7 +135,7 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, mat_tmp_dm_super_ci, (n_act_orb,n_act_orb)]
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implicit none
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BEGIN_DOC
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! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
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! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
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!
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! !!!!! WARNING !!!!!! there is a TYPO: a MINUS SIGN SHOULD APPEAR in that term
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END_DOC
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@ -14,7 +14,7 @@ program cisd
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! * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural
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! orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf
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! solution,
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! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
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! do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural
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! orbitals as a guess for the :c:func:`scf`.
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!
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!
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@ -2,9 +2,9 @@
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&BEGIN_PROVIDER [ double precision, psi_s2, (N_states) ]
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implicit none
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BEGIN_DOC
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! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
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! psi_energy(i) = $\langle \Psi_i | H | \Psi_i \rangle$
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!
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! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
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! psi_s2(i) = $\langle \Psi_i | S^2 | \Psi_i \rangle$
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END_DOC
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call u_0_H_u_0(psi_energy,psi_s2,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
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integer :: i
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@ -146,7 +146,7 @@ subroutine routine_example_psi_det
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double precision, allocatable :: i_H_psi(:)
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allocate(i_H_psi(N_states))
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i_H_psi = 0.d0
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print*,'Computing <psi_det(1) | H | psi_det > = \sum_I c_I <psi_det(1)| H | psi_det(I)>'
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print*,'Computing <psi_det(1) | H | psi_det > = \sum_I c_I <psi_det(1)| H | psi_det(I)>'
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do i = 1, idx(0) ! number of Slater determinants connected to the first one
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print*,'Determinant connected'
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call debug_det(psi_det(1,1,idx(i)),N_int)
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@ -95,7 +95,7 @@ subroutine routine
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print*,'h2,p2 = ',h2,p2
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endif
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print*,'<Ref| H |D_I> = ',hij
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print*,'<Ref| H |D_I> = ',hij
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print*,'Delta E = ',h00-hii
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print*,'coef pert (1) = ',coef_1
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print*,'coef 2x2 = ',coef_2_2
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