diff --git a/doc/user-man/compile-make.rst b/doc/user-man/compile-make.rst
index c92b063..ed6bfa2 100644
--- a/doc/user-man/compile-make.rst
+++ b/doc/user-man/compile-make.rst
@@ -35,7 +35,7 @@ To compile the code in this way, proceed as follows:
* The pscf/git/make directory will contain files named config.mk_r
and Makefile. Make a copy of the file config.mk_r, by entering::
- cd config.mk_r config.mk
+ cp config.mk_r config.mk
* Examine and edit the new config.mk file to reflect your environment,
and to specify an installation directory. See below for further
@@ -118,6 +118,10 @@ This will install:
* python modules in $(INSTALL)/lib/python2.7/site-packages/pscf/
+ * matlab scripts in $(INSTALL)/lib/matlab
+
+ * text files in $(INSTALL)/share
+
where $(INSTALL) denotes the value of the makefile variable defined in
the config.mk file.
diff --git a/make/.gitignore b/make/.gitignore
index 7c6209d..6108c5c 100644
--- a/make/.gitignore
+++ b/make/.gitignore
@@ -1,4 +1,5 @@
*.f
+*.f90
*.o
*.mod
pscf
diff --git a/make/INSTALL b/make/INSTALL
index c8c5bbf..c14e323 100644
--- a/make/INSTALL
+++ b/make/INSTALL
@@ -29,7 +29,7 @@ FFTW fast fourier transform library.
2. Change directory (cd) to the pscf/make directory (i.e., this
directory) and copy the file config.mk_r to config.mk, by entering
-> cp Makefile_r Makefile
+> cp config.mk_r config.mk
Explanation: The file config.mk_r is a default version of a
configuration file that is stored in the git repository. Users can
diff --git a/src/SRC_FILES b/src/SRC_FILES
index 9cea48f..d3b164e 100644
--- a/src/SRC_FILES
+++ b/src/SRC_FILES
@@ -1,10 +1,10 @@
File Name Conventions:
- Files named _mod.f are Fortran 90 modules
- Files named .fp.f are preprocessor input files.
+ Files named _mod.f90 are Fortran 90 modules
+ Files named .fp.f90 are preprocessor input files.
- The un-preprocessed version of the main program is src/pscf.fp.f.
+ The un-preprocessed version of the main program is src/pscf.fp.f90.
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
@@ -17,9 +17,9 @@ File Name Conventions:
src/
----
-pscf.fp.f
+pscf.fp.f90
Main program (preprocessor input file). Used to generate the
- compilable fortran file pscf.f in the build directory.
+ compilable fortran file pscf.f90 in the build directory.
const_mod
Defines global variable dim (= # dimensions of space) and
@@ -47,15 +47,15 @@ io/version_mod
src/grid/
---------
-grid/fft3_mod.f
+grid/fft3_mod.f90
Fortran 90 wrappers for FFTW Fourier transform functions,
- for FFTW version 3 (Either this or fft2_mod.f is linked)
+ for FFTW version 3 (Either this or fft2_mod.f90 is linked)
-grid/fft2_mod.f
+grid/fft2_mod.f90
Fortran 90 wrappers for FFTW Fourier transform functions,
- for FFTW version 2 (Either this or fft3_mod.f is linked)
+ for FFTW version 2 (Either this or fft3_mod.f90 is linked)
-grid/grid_mod.f
+grid/grid_mod.f90
Defines scf data structures on an FFT grid, and routines
to allocate, deallocate, and manipulate these structures.
Defines ngrid, rho_grid, omega_grid, and ksq_grid. Also
@@ -91,7 +91,7 @@ crystal/basis_mod
comment within basis_mod, which is reproduced in the
developer/api documentation for the module.
-crystal/grid_basis_mod.f
+crystal/grid_basis_mod.f90
Contains routines to convert between representations of a
field as a 1D array of coefficients of symmetry-adpated
basis functions and as a set of values defined at points
@@ -106,20 +106,20 @@ scf/chemistry_mod
molecular volume fractions etc.), and routines to input and
output this data.
-scf/scf_mod.fp.f
+scf/scf_mod.fp.f90
Contains routines to solve diffusion equation by the
pseudo-spectral method, and to calculate monomer
concentration fields, the free and energy, and stress.
- Note: scf/scf_mod.fp.f is a preprocessor input file, which
- is used to generate file scf_mod.f in the build directory.
+ Note: scf/scf_mod.fp.f90 is a preprocessor input file, which
+ is used to generate file scf_mod.f90 in the build directory.
-scf/step_mod.f
+scf/step_mod.f90
Routines to integrate one time step of modified diffusion
equation, using the Rasmussen-Kaloskas pseudo-spectral
algorithm and extrapolation with respect to contour
length step size.
-scf/chain_mod.f
+scf/chain_mod.f90
Defines a derived type chain_type that contains the
q(r,s) =qf and q^{+}(r,s) =qr functions for a chain, and
information about discretization in r and s. Also defines
@@ -129,11 +129,11 @@ scf/chain_mod.f
src/iterate
------------
-iterate/iterate_mod.fp.f
+iterate/iterate_mod.fp.f90
Iterates scf equations to convergence. Currently contains
Newton-Raphson (NR) algorithm for both fixed and variable
- unit cells. Note: File iterate_mod.fp.f is a preprocessor
- input file, which is used to generate file iterate_mod.f
+ unit cells. Note: File iterate_mod.fp.f90 is a preprocessor
+ input file, which is used to generate file iterate_mod.f90
in the build directory.
iterate/sweep_mod
@@ -142,21 +142,21 @@ iterate/sweep_mod
Implements 1st and 2nd order continuation of solutions
along such a path.
-iterate/respond_pd_mod.f
+iterate/respond_pd_mod.f90
Calculate response of periodic structures in form needed to
- construct approximate Jacobian for iterate_mod.f
+ construct approximate Jacobian for iterate_mod.f90
src/response/
-------------
-response/response_mod.f
+response/response_mod.f90
Module for calculating SCF linear response of period structure
-response/response_step_mod.f
+response/response_step_mod.f90
Routines to integrate inhomogeneous PDE required in the ideal
gas perturbation theory
-response/extrapolate_mod.f
+response/extrapolate_mod.f90
Implements extrapolation with respect to contour length step
size ds.
@@ -177,9 +177,9 @@ src/attic/
The relevant preprocesor input files are:
- src/pscf.fp.f
- src/iterate/iterate_mod.fp.f
- src/scf/scf_mod.fp.f
+ src/pscf.fp.f90
+ src/iterate/iterate_mod.fp.f90
+ src/scf/scf_mod.fp.f90
These are fortran files that contain preprocessor directives that
control conditional compilation of some sections of code. The
@@ -189,9 +189,9 @@ src/attic/
a Fortran file with the same name as the preprocessor input file
without the .fp. string. The resulting fortran files are thus named:
- build/scf.f
- build/iterate_mod.f
- build/scf_mod.f
+ build/scf.f90
+ build/iterate_mod.f90
+ build/scf_mod.f90
These preprocessed fortran files installed in the build directory
from which make is invoked, rather than in the src/ directory. If
@@ -212,10 +212,10 @@ src/attic/
conditional compilation directives and are excluded from release
versions of the corresponding fortran files.
- If the *.fp.f preprocessor files are modified, and the program
+ If the *.fp.f90 preprocessor files are modified, and the program
is then recompiled using either cmake or the make file in the
- pscf/make directory, then the *.f fortran files will be regenerated
+ pscf/make directory, then the *.f90 fortran files will be regenerated
regenerated as part of the build process. When compiled with make
- in the src/make directory, the src/make/*.f fortran files are also
+ in the src/make directory, the src/make/*.f90 fortran files are also
removed by the 'make clean' command.