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Editing README files
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dmorse committed Dec 5, 2016
1 parent 451d5aa commit d1ec2c2
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2 changes: 1 addition & 1 deletion README
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Expand Up @@ -58,7 +58,7 @@ tools/bin - - bash scripts
attic/ - unused or unfinished fortran files
make/ - build directory for compiling with make

An annotated list of source files is given in the file src/SRC_FILES.
An annotated list of source files is given in the file src/README.
Before modifying any fortran files, see the note at the end of that
file regarding the use of a python preprocessor script to generate
some source files.
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50 changes: 21 additions & 29 deletions src/SRC_FILES → src/README
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@@ -1,25 +1,28 @@

File Name Conventions:

Files named <base>_mod.f are Fortran 90 modules
Files named <name>.fp.f are preprocessor input files.
Files named <name>.f are Fortran 90 files
Files named <name>.fp.f are Fortran 90 preprocessor input files.

The un-preprocessed version of the main program is src/pscf.fp.f.
A corresponding compilable fortran program is generated by applying
a preprocessor script, which installs the resulting program in the
build directory. See the end of this file for a discussion of the
use of a preprocessor.
Preprocessor input files are simply Fortran 90 files that contain
blocks of code that is conditionally included and compiled only if
particular environment variables are defined. These files are
converted by the build system into corresponding Fortran 90 files
by applying a python preprocessor script that is distributed with the
pscf source code. There are only a few files that are treated in
this manner, but the main program is among them. See the comment
at the end of this file for further discussion of the use of a
preprocessor.


Main Program
-------------
Main Program:

pscf.fp.f
Main program (preprocessor input file). Used to generate the
compilable fortran file pscf.f in the build directory.
Main program preprocessor input file. Used to generate the
compilable fortran file pscf.f, which is installed in the
build directory.

Utilities
----------
Utility Modules:

const_mod.f
Defines global variable dim (= # dimensions of space) and
Expand All @@ -41,8 +44,7 @@ version_mod
integer version numbers, and routines to read and write this.
Version numbers are used to specify file format versions.

FFT Grid
---------
FFT grid Modules:

fft3_mod.f
Fortran 90 wrappers for FFTW Fourier transform functions,
Expand All @@ -59,8 +61,7 @@ grid_mod.f
contains several functions for manipulating single FFT
wavevectors, including norm, G_to_fft and G_to_bz.

Crystallography
----------------
Crystallography Modules:

unit_cell_mod.f
Creates Bravais and reciprocal basis vectors, using user
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basis functions and as a set of values defined at points
on a regular grid.

Self-Consistent Field
----------------------
Self-Consistent Field Modules:

chemistry_mod.f
Defines data structures required to specify chemistry of an
Expand Down Expand Up @@ -123,8 +123,7 @@ scf_mod.fp.f
Note: scf_mod.fp.f is a preprocessor input file, which
is used to generate file scf_mod.f in the build directory.

Iteration
---------
Iteration Modules:

iterate_mod.fp.f
Iterates scf equations to convergence. Currently contains
Expand All @@ -144,8 +143,7 @@ respond_pd_mod.f
construct approximate Jacobian for quasi-Newton method in
iterate_mod.f

Linear Response
---------------
Linear Response Modules:

response_mod.f
Module for calculating SCF linear response of period structure
Expand All @@ -158,12 +156,6 @@ extrapolate_mod.f
Implements extrapolation with respect to contour length step
size ds.

attic/
----------

Random programs, tests and utilities that are not fit for
public consumption. Please ignore.

---------------------------------------------------------------------
! Preprocessor Usage !
---------------------------------------------------------------------
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