- simplified ionic positions management in FPMD ( many staff moved to
Modules/ions_base.f90
- sort_gvec.f90 ( a part of ggen common to FPMD and CP )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@794 c92efa57-630b-4861-b058-cf58834340f0
I do not include NEB dynamics modules in this version,
because I want to wait for common neb modules,
to be built as soon as this version has been released
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@617 c92efa57-630b-4861-b058-cf58834340f0
NEB like dynamics.
Note that iosys has been split into two subroutines:
read_input_file and iosys.
The first routine simply calls read_namelists
and read_cards to read in the stdin, and do not perform any initialization.
The second (iosys) do not read anythings but copy values from input_parameters
to local variables.
read_input_file is called from the new main program.
iosys is called from the cprmain subroutine (the old main program).
This is the scheme of FPMD.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@600 c92efa57-630b-4861-b058-cf58834340f0
- ^M removed from pseudo files
- wavefunctions arrais moved to module
wavefunctions_module, common to all codes
this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
added to lib/lapack.f lib/lapack_ibm.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
- substitution of USE ... with USE ... ONLY ...
- directories and filenames moved to io_files,
common to all codes
- clean up in control_flags
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90
files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).
EXAMPLE:
suppose you need to add a new input variable called "pippo"
to the namelist control, then:
1) add pippo to the input_parameters.f90 file containing the
namelist control
INTEGER :: pippo = 0
NAMELIST / control / ....., pippo
remember: always set an initialization value!
2) add pippo to the control_default subroutine
( cantained in module read_namelists.f90 )
subroutine control_default( prog )
...
IF( prog == 'PW' ) pippo = 10
...
end subroutine
this routine set the default value for pippo,
that could vary with the code
3) add pippo to the control_bcast subroutine
( cantained in module read_namelists.f90 )
subroutine control_bcast( )
...
call mp_bcast( pippo )
...
end subroutine
4) add pippo to the control_checkin subroutine
( cantained in module read_namelists.f90 )
subroutine control_checking( prog )
...
IF( pippo < 0 ) &
CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
...
end subroutine
5) Copy the value of pippo in the code internal variables
( file input.f90 )
subroutine iosys()
use input_parameters, only: ...., pippo
use pwcom, only: ....., myvar
...
call read_namelists( 'PW' )
...
myvar = pippo
...
end subroutine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
PRIVATE keyword added to all FPMD source files,
variables that have to be known outside the module
are explicitly declared as PUBLIC
CPV:
now CP uses the same input parser as FPMD
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@267 c92efa57-630b-4861-b058-cf58834340f0
This sub. share the input parsers (read_namelist and read_cards)
with FPMD. Soon it will be possible to initialize and call all
CP subroutines within FPMD, and viceversa.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@259 c92efa57-630b-4861-b058-cf58834340f0
io_base: strings with the name of the data sections added to the
restart file, this will allow R/W of data sections in any order
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
- Some common parameters that were defined in different places for different codes,
has been move to Modules/parameters
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@106 c92efa57-630b-4861-b058-cf58834340f0
- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf )
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@22 c92efa57-630b-4861-b058-cf58834340f0
cavazzon