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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-23 02:57:24 +02:00

cleaned some dirty non ascii character

This commit is contained in:
Emmanuel Giner LCT 2020-03-31 18:40:20 +02:00
parent b4d6ffeffa
commit a659174451
6 changed files with 43 additions and 6 deletions

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@ -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

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@ -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

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@ -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`.
!
!

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@ -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

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@ -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)

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@ -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