Commit ebebc946 authored by giannozz's avatar giannozz

Merge branch 'develop' into 'develop'

some very small corrections

See merge request QEF/q-e!355
parents 6a40a891 57c0cbbf
......@@ -96,7 +96,7 @@ just typing \texttt{make neb}, from the main \qe\ directory.
the following codes in \texttt{NEB/src}:
\begin{itemize}
\item \nebx: calculates reaction barriers and pathways using NEB.
\item \texttt{path\_int.x}: generates a reaction path (a set of points
\item \texttt{path\_interpolation.x}: generates a reaction path (a set of points
in the configuration space of the atomic system, called ``images''), by
interpolating the supplied path. The new path can have a
different number of images than the old one and the initial and final
......@@ -163,7 +163,7 @@ architectures the precise numbers could be slightly different, in
particular if different FFT dimensions are automatically selected. For
this reason, a plain diff of your results against the reference data
doesn't work, or at least, it requires human inspection of the
results.
results.
\section{Parallelism}
\label{Sec:para}
......
......@@ -128,8 +128,8 @@ nq1, nq2, nq3 ! the mesh of q points
or
xq ! the coordinates of a q point
start_iq ! initial q to calculate
last_iq ! last q to calculate
start_q ! initial q to calculate
last_q ! last q to calculate
start_irr ! initial representation to calculate
last_irr ! last representation to calculate
\end{verbatim}
......@@ -211,11 +211,11 @@ the routines where these quantities are calculated are:
on output.
\item
4.4) The dielectric constant is a real \texttt{3x3} tensor:
4.5) The dielectric constant is a real \texttt{3x3} tensor:
\texttt{epsilon} (calculated in \texttt{dielec}).
\item
4.5) Zeu is a real array: \texttt{zstareu(3,3,nat)}. The first index is
4.6) Zeu is a real array: \texttt{zstareu(3,3,nat)}. The first index is
the electric field, while the other two indices give the atom that moves and the
direction.
......@@ -225,7 +225,7 @@ that is calculated by the routine \texttt{el\_opt}. It requires the response
to the electric field perturbation.
\item
The raman tensor is a real array \texttt{zstarue(3,3,3,nat)} that
The raman tensor is a real array \texttt{ramtns(3,3,3,nat)} that
gives the derivatives of the dielectric constant when the atom nat moves.
The third index give the direction of the displacement.
It requires the first and the second order response of the wavefunctions
......@@ -241,7 +241,7 @@ The US and PAW schemes have additional parts,
one of them calculated inside \texttt{dynmat0} with a call to
\texttt{addusdynmat}, and another part calculated in \texttt{drho}.
There is then a contribution that requires the response of the
wavefunctions calculated in \texttt{drhodv} and \texttt{drhodv\_loc}
wavefunctions calculated in \texttt{drhodv} and \texttt{drhodvloc}
which is common to the NC, US, and PAW schemes. The latter two schemes
have other contributions calculated in \texttt{drhodvus}. This
routine contains also the additional PAW term.
......@@ -293,21 +293,21 @@ done_start_zstar, if .TRUE. zstareu0 is known
done_zeu, if .TRUE. zeu is known
done_lraman, if .TRUE. the raman tensor is known
done_elop, if .TRUE. the electron-optical coefficient is known
done_trans, if .TRUE. the dynamical matrix is known
done_zue, if .TRUE. zue is known
done_elph if .TRUE. the electron-phonon coupling coefficient is known
\end{verbatim}
%done_trans, if .TRUE. the dynamical matrix is known
The variables that control the grid are:
\begin{verbatim}
comp_iq(nqs)=.TRUE. ! .FALSE. when this q is not computed in
! this run (controlled by start_iq, last_iq,
! this run (controlled by start_q, last_q,
! or by the image controller)
comp_irr_iq(0:3*nat,nqs)=.TRUE. ! .FALSE. for the representations that are
! not calculated in this run.
! (controlled by start_iq, last_iq,
! (controlled by start_q, last_q,
! start_irr, last_irr,
! or by the image controller)
......@@ -652,7 +652,9 @@ check_restart_recover.f90 Check if a restart or recover file is present
in the outdir directory
\end{verbatim}
Routines that select the small group of {\bf q} and other symmetry related
Note: in the following some of the listed routines are contained in folder
\texttt{LR\_Modules}).
Routines that select the small group of {\bf q} and other symmetry related
quantities used by the \phx\ code:
\begin{verbatim}
......@@ -664,13 +666,15 @@ set_small_group_of_q.f90 This is a driver that selects among the s matrices
mode_group.f90 Find the small group of q and of the mode (used with modenum)
smallgq.f90 (set_giq) Find the G vectors associated to each rotation: Sq=q+G.
sgam_ph.f90 Finds the rtau vectors. These are Bravais lattice vectors that
link an atom na to its rotated atom nb if these two atoms are
not in the same cell. These quantities are needed to rotate
the modes and to symmetrize the potentials.
\end{verbatim}
%.....sgam_ph is present in the old versions only....
%sgam_ph.f90 Finds the rtau vectors. These are Bravais lattice vectors that
% link an atom na to its rotated atom nb if these two atoms are
% not in the same cell. These quantities are needed to rotate
% the modes and to symmetrize the potentials.
%\end{verbatim}
Routines that manipulate or generate the irreducible representations,
the {\bf q}-point mesh and all the preparatory stuff that is needed by the
\phx\ code:
......
......@@ -39,7 +39,7 @@ SUBROUTINE check_initial_status(auxdyn)
! nsymq_iq : the order of the small group of q for each q
!
! The following variables are set by this routine on the basis of
! start_irr, last_irr, start_iq, last_iq, OR of modenum, OR of ifat and
! start_irr, last_irr, start_q, last_q, OR of modenum, OR of ifat and
! atomo:
!
! comp_iq : =.TRUE. if the q point is calculated in this run
......
......@@ -60,7 +60,7 @@ SUBROUTINE electrons()
!
REAL(DP) :: &
charge, &! the total charge
ee, exxen ! used to compute exchange energy
exxen ! used to compute exchange energy
REAL(dp), EXTERNAL :: exxenergyace
INTEGER :: &
idum, &! dummy counter on iterations
......
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