mirror of https://gitlab.com/QEF/q-e.git
flib/ is no more: documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12586 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
e2dc46af1d
commit
ecc67b8508
|
@ -375,7 +375,7 @@ input_description -distribution {Quantum Espresso} -package CP -program cp.x {
|
|||
and tx, ty, tz as for case ibrav=5
|
||||
Note: if you prefer x,y,z as axis in the cubic limit,
|
||||
set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty
|
||||
See also the note in flib/latgen.f90
|
||||
See also the note in Modules/latgen.f90
|
||||
|
||||
6 Tetragonal P (st) celldm(3)=c/a
|
||||
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a)
|
||||
|
|
|
@ -1001,8 +1001,7 @@ others. In that case, define them as "\$(FFLAGS) -something\_else".
|
|||
|
||||
- "try\_fflags\_noopt": flags for Fortran 77 with all optimizations
|
||||
turned off: this is usually "-O0".
|
||||
These flags must be used for compiling flib/dlamch.f (part of our
|
||||
version of Lapack): it won't work properly with optimization.
|
||||
These flags used to be needed to compile flib/dlamch.f; likely obsolete
|
||||
|
||||
- "try\_ldflags": flags for the linking phase (not including the list
|
||||
of libraries: this is decided later).
|
||||
|
|
|
@ -361,11 +361,11 @@ The \qe\ distribution contains several directories. Some of them are
|
|||
common to all packages:
|
||||
|
||||
\begin{tabular}{ll}
|
||||
\texttt{Modules/} & source files for modules that are common to all programs\\
|
||||
\texttt{Modules/} & fortran modules and utilities used by all programs\\
|
||||
\texttt{include/} & files *.h included by fortran and C source files\\
|
||||
\texttt{clib/} & external libraries written in C\\
|
||||
\texttt{flib/} & external libraries written in Fortran\\
|
||||
\texttt{FFTxlib/} & FFT libraries\\
|
||||
\texttt{FFTXlib/} & FFT libraries\\
|
||||
\texttt{LAXlib/} & Linear Algenra (parallel) libraries\\
|
||||
\texttt{install/} & installation scripts and utilities\\
|
||||
\texttt{pseudo}/ & pseudopotential files used by examples\\
|
||||
\texttt{upftools/}& converters to unified pseudopotential format (UPF)\\
|
||||
|
|
|
@ -234,7 +234,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program projw
|
|||
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
|
||||
|
||||
where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
|
||||
This is determined in file flib/ylmr2.f90 that calculates spherical harmonics.
|
||||
This is determined in file Modules/ylmr2.f90 that calculates spherical harmonics.
|
||||
|
||||
for l=1:
|
||||
1 pz (m=0)
|
||||
|
|
|
@ -459,7 +459,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
|
|||
and tx, ty, tz as for case ibrav=5
|
||||
Note: if you prefer x,y,z as axis in the cubic limit,
|
||||
set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty
|
||||
See also the note in flib/latgen.f90
|
||||
See also the note in Modules/latgen.f90
|
||||
|
||||
6 Tetragonal P (st) celldm(3)=c/a
|
||||
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a)
|
||||
|
@ -990,7 +990,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
|
|||
default { .FALSE. }
|
||||
status {
|
||||
DFT+U (formerly known as LDA+U) currently works only for
|
||||
a few selected elements. Modify flib/set_hubbard_l.f90 and
|
||||
a few selected elements. Modify Modules/set_hubbard_l.f90 and
|
||||
PW/src/tabd.f90 if you plan to use DFT+U with an element that
|
||||
is not configured there.
|
||||
}
|
||||
|
|
|
@ -415,7 +415,7 @@ DFT+U (formerly known as LDA+U) calculation can be
|
|||
performed within a simplified rotationally invariant form
|
||||
of the $U$ Hubbard correction. Note that for all atoms having
|
||||
a $U$ value there should be an item in function
|
||||
\texttt{flib/set\_hubbard\_l.f90} and one in
|
||||
\texttt{Modules/set\_hubbard\_l.f90} and one in
|
||||
subroutine \texttt{PW/src/tabd.f90}, defining respectively
|
||||
the angular momentum and the occupancy of the orbitals with
|
||||
the Hubbard correction. If your Hubbard-corrected atoms are not
|
||||
|
|
|
@ -198,7 +198,7 @@ input_description -distribution {Quantum Espresso} -program ld1.x {
|
|||
'PBE' Perdew, Becke and Ernzerhof GGA
|
||||
'BLYP' ...
|
||||
|
||||
For the complete list, see module "functionals" in ../flib/
|
||||
For the complete list, see module "functionals" in ../Modules/
|
||||
The default is 'PZ' for all-electron calculations,
|
||||
it is read from the PP file in a PP calculation.
|
||||
}
|
||||
|
|
Loading…
Reference in New Issue