mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-11-03 12:43:58 +01:00
removing old files
This commit is contained in:
Ravindra Shinde
parent
80445c3f67
commit
5edd886ef0
9
parser/old/.gitignore
vendored
9
parser/old/.gitignore
vendored
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.DS_Store
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*.mod
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*.o
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test_m_config
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*.a
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example_1
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example_2
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/example_2_output.cfg
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/example_2_output.md
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@ -1,34 +0,0 @@
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# Use gfortran unless already defined
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F90 ?= ifort
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ifeq ($(F90), gfortran)
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FFLAGS ?= -O2 -g -std=f2008 -Wall -Wextra
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else ifeq ($(F90), ifort)
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FFLAGS := -O2 -stand f08 -warn all
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endif
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OBJS := m_config.o
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LIB := libconfig_fortran.a
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EXAMPLES := example_1 example_2
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.PHONY: all test clean
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all: $(LIB) $(EXAMPLES)
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$(LIB): $(OBJS)
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$(RM) $@
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$(AR) rcs $@ $^
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clean:
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$(RM) $(EXAMPLES) m_config.o m_config.mod $(LIB)
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# Dependency information
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$(EXAMPLES): m_config.o
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# How to get .o object files from .f90 source files
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%.o: %.f90
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$(F90) -c -o $@ $< $(FFLAGS)
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# How to get executables from .o object files
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%: %.o
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$(F90) -o $@ $^ $(FFLAGS)
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@ -1,164 +0,0 @@
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# config_fortran
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A configuration file parser for Fortran. The intended usage is as follows:
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1. You create your configuration variables, by providing a default value and
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a description.
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2. You read in a text file in which new values are specified for (some of) the
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variables.
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3. You use the updated values in your program, so that there is no need to recompile.
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Steps 1 and 2 can also be reversed, so that you read in the configuration files
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before specifying the variables. Variables can be of type integer, real,
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logical/bool, or string, and they can also be an array of such types.
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## Example
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Suppose you want to use a grid of size `n_grid`, then you could do:
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integer :: n_grid
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type(CFG_t) :: my_cfg
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call CFG_add(my_cfg, "grid_size", 1024, "Size of the grid")
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call CFG_read_file(my_cfg, "my_input_file.txt")
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call CFG_get(my_cfg, "grid_size", n_grid)
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Here, the default grid size will be 1024. If the file `my_input_file.txt` contains a line
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grid_size = 512
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the actual grid size used in your program will be 512. It is also possible to
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read the file first, and to combine the `add` and the `get`:
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integer :: n_grid = 1024
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type(CFG_t) :: my_cfg
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call CFG_read_file(my_cfg, "my_input_file.txt")
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call CFG_add_get(my_cfg, "grid_size", n_grid, "Size of the grid")
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When parsing the input file, the variable `n_grid` will be stored as plain text,
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since its type is not yet known. The call `CFG_add_get` converts it to the right
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type. The files `example_1.f90` and `example_2.f90` provide further usage
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examples.
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The current configuration can be stored in a file with `CFG_write`, which can
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then be used as input again. It is also possible to write markdown files with
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`CFG_write_markdown`. Writing to the special file name `"stdout"` causes the
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configuration to be printed to the screen. By specifying the optional argument
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`hide_unused=.true.`, only the variables whose value was used through a
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`CFG_get` (or `CFG_add_get`) are included.
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## Command line arguments
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A routine `CFG_update_from_arguments` is included, which parses command line arguments. Currently, two types of arguments are supported, as shown in the examples below.
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# Read in two configuration files
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./my_program config_1.cfg config_2.cfg
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# Read in two variables
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./my_program -var_1=value -var_2=value
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# Read in an array of variables
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./my_program -var_2='value value'
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# Mix the above options
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./my_program config_1.cfg config_2.cfg -var_1=value -var_2=value
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Note that variable specifications should be preceded by a dash (`-`).
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## Configuration file syntax
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There are different types of lines:
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1. Blank lines, or lines only containing a comment (`# ...` or `; ...`), which are ignored.
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2. Lines indicating the start of a category: `[category_name]`
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3. Lines with an `=`-sign. If they are part of a user-defined category, they
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should start with an indent.
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4. Lines with a `+=` sign. For a scalar string variable, this will append to the
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string. On an array, this will append an element to the array. On other types
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of variables, this operation gives an error.
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An example of a configuration file is shown below
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age = 29
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name = John
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[weather]
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temperature = 25.2
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humidity = 23.5
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happy = .true.
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weather%temperature = 23.9
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Note that `temperature` and `humidity` are indented, and that `happy` is not,
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which means that `happy` is not part of weather (it is in the default unnamed
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category). At least two spaces or a tab counts as indentation. Outside an indented
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`[weather]` group, you can directly refer to its members by using e.g.
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`weather%temperature`, as is done on the last line. To place variables in a
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category, you add them like this:
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call CFG_add(my_cfg, "weather%temperature", 25.0_dp, "The temperature")
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Variables can also be arrays:
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name_of_variable = value1 [value2 value3 ...] # Optional comment
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The extra values `[value2 value3 ...]` are omitted for a scalar variable. You
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can create variables of varying array size, by specifying `dynamic_size=.true.`
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when creating a config variable:
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call CFG_add(my_cfg, "numbers", [1, 2], "Comment", dynamic_size=.true.)
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## Methods
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* `CFG_add`: Add a variable to the configuration
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* `CFG_get`: Get the value of a variable
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* `CFG_add_get`: First `CFG_add`, then `CFG_get`
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* `CFG_check`: Check whether all variables read from files have been defined.
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This is automatically performed on `CFG_write` and `CFG_write_markdown`.
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* `CFG_get_size`: Get the array size of a variable
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* `CFG_get_type`: Get the type of a variable
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* `CFG_sort`: Sort the configuration (for faster lookup when there are many variables)
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* `CFG_write`: Write the configuration to a standard text/config file, which can
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be read in again. By default, only the variables that were used are printed.
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* `CFG_write_markdown`: Write the configuration to a file in markdown format
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* `CFG_read_file`: Read in a configuration file
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* `CFG_update_from_arguments`: Read in the program's arguments as configuration files.
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* `CFG_clear`: Clear config for reuse
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## Requirements
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A modern Fortran compiler that supports Fortran 2008. The included `Makefile`
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was written for `gfortran` (the default) and `ifort`, which you can enable by
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typing `make F90=ifort`.
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## Comparison to Fortran namelists
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Benefits of config_fortran:
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* You can read in (1D) arrays of unknown size
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* Settings have documentation, and you can write "documented" output in text or markdown format
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* If you don't want to use global variables, you have to open and read namelists in each module that requires parameters. I think it's nicer to read in a config_fortran type object once and pass that to the modules
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* You can spread out settings over multiple files, which is convenient for setting up parameter studies (this can be done with namelists, but it's not trivial)
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* Flexibility: although namelist implementations slightly differ, you cannot change them like you can config_fortran. Config_fortran for example allows to write only those settings that have been requested in a program.
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Benefits of namelist format:
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* More standard, although not completely the same for different vendors/versions yet
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* Support for array(3) = ... syntax
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* Support for array = 10*'dummy' syntax
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(*Of course, points 2 & 3 could easily be implemented in config_fortran*)
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## Alternatives
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* [libconfig](http://www.hyperrealm.com/libconfig/) (C/C++)
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* [config4*](http://www.config4star.org/) (C/C++)
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* [KRACKEN](http://www.urbanjost.altervista.org/LIBRARY/libCLI/arguments/src2015/krackenhelp.html) (Fortran argument parser)
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* [FLAP](https://github.com/szaghi/FLAP) (Fortran 2003+ argument parser)
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* [FiNeR](https://github.com/szaghi/FiNeR) (Fortran 2003+ config file parser)
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## TODO
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* Write tests
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@ -1,14 +0,0 @@
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12
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benzene example
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C 0.00000 1.40272 0.00000
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H 0.00000 2.49029 0.00000
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C -1.21479 0.70136 0.00000
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H -2.15666 1.24515 0.00000
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C -1.21479 -0.70136 0.00000
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H -2.15666 -1.24515 0.00000
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C 0.00000 -1.40272 0.00000
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H 0.00000 -2.49029 0.00000
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C 1.21479 -0.70136 0.00000
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H 2.15666 -1.24515 0.00000
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C 1.21479 0.70136 0.00000
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H 2.15666 1.24515 0.00000
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@ -1,138 +0,0 @@
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program test_m_config
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use m_config
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integer, parameter :: dp = kind(0.0d0)
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type(CFG_t) :: my_cfg
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! Some dummy variables
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real(dp), allocatable :: trial_energy(:)
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integer :: n_reals
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character(len=20) :: fmt_string
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character(len=20) :: sections
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logical :: optimize_wavefunction, optimize_ci
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logical :: optimize_jastrow, optimize_orbitals
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! general block
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character(len=100) :: title, filename, molecule
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character(len=50) :: output_directory
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character(len=50) :: pool
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character(len=50) :: basis
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character(len=50) :: pseudo
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! mixed block
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character(len=20) :: unit
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integer :: maximum_iterations
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logical :: restart_vmc
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! title and external files
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call CFG_add(my_cfg, "title", "this/is/a/filename", &
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"A string containing a filename")
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call CFG_add(my_cfg, "filename", "this/is/a/filename", &
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"A string containing a filename")
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call CFG_add(my_cfg, "molecule", "h2o.xyz", &
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"Molecule's coordinates in xyz file format")
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! General block
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call CFG_add(my_cfg, "general%output_directory", "./", &
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"output directory")
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call CFG_add(my_cfg, "general%pool", "./pool", &
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"a pool directory containing required files")
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call CFG_add(my_cfg, "general%basis", "./pool/basis", &
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"a basis file with its location")
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call CFG_add(my_cfg, "general%pseudo", "./pool/pseudo", &
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"a pseudopotential file with its location")
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! a block containing mixed data
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call CFG_add(my_cfg, "mixed%unit", "eV", &
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"Energy unit")
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call CFG_add(my_cfg, "mixed%maximum_iterations", 250, &
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"Maximum iterations")
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call CFG_add(my_cfg, "mixed%trial_energy", (/13.37_dp, 13.40_dp, 13.80_dp , 14.00_dp /), &
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"Trial energies", dynamic_size=.true.)
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call CFG_add(my_cfg, "mixed%restart_vmc", .true., &
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"Restart VMC ? ")
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! optimization block logical
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call CFG_add(my_cfg, "optimization_flags%optimize_wavefunction", .false., &
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"optimize wavefunctions")
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call CFG_add(my_cfg, "optimization_flags%optimize_ci", .false., &
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"optimize ci")
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call CFG_add(my_cfg, "optimization_flags%optimize_orbitals", .false., &
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"optimize orbitals")
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call CFG_add(my_cfg, "optimization_flags%optimize_jastrow", .false., &
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"optimize jastrow")
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! Sort the configuration (this can speed up looking for variables, but only if
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! you have a sufficiently large number of them)
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call CFG_sort(my_cfg)
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print *, "Reading in example_1_input.cfg"
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call CFG_read_file(my_cfg, "example_1_input.cfg") ! Update values with file
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print *, "----------------------------------------"
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print *, "----------------------------------------"
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print *, "The code below demonstrates how to get values: "
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print *, "----------------------------------------"
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print *, ""
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! Ravindra added stuff
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! title and external files
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call CFG_get(my_cfg, "title", title)
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call CFG_get(my_cfg, "filename", filename)
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call CFG_get(my_cfg, "molecule", molecule)
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call CFG_get(my_cfg, "general%output_directory", output_directory)
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call CFG_get(my_cfg, "general%pool", pool)
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call CFG_get(my_cfg, "general%basis", basis)
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call CFG_get(my_cfg, "general%pseudo", pseudo)
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call CFG_get(my_cfg, "mixed%unit", unit)
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call CFG_get(my_cfg, "mixed%maximum_iterations", maximum_iterations)
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call CFG_get(my_cfg, "mixed%restart_vmc", restart_vmc)
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call CFG_get_size(my_cfg, "mixed%trial_energy", n_reals)
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! Generate format string for trial energy values
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write(fmt_string, "(A,I0,A)") "(A25,", n_reals, "F10.5)"
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allocate(trial_energy(n_reals))
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call CFG_get(my_cfg, "mixed%trial_energy", trial_energy)
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! write(*, fmt_string) "Trial Energies ", trial_energy
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deallocate(trial_energy)
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call CFG_get(my_cfg, "optimization_flags%optimize_wavefunction", optimize_wavefunction)
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call CFG_get(my_cfg, "optimization_flags%optimize_ci", optimize_ci)
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call CFG_get(my_cfg, "optimization_flags%optimize_orbitals", optimize_orbitals)
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call CFG_get(my_cfg, "optimization_flags%optimize_jastrow", optimize_jastrow)
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! final printing part
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call CFG_write(my_cfg, "stdout") ! Write to stdout
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call CFG_write(my_cfg, "example_1_output.cfg") ! Write to file
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call CFG_write_markdown(my_cfg, "example_1_output.md") ! Write markdown file
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end program test_m_config
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@ -1,29 +0,0 @@
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# Quotation marks for strings are optional
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title = "A sample champ input file specification in config format"
|
|
||||||
|
|
||||||
# A string containing a filename:
|
|
||||||
filename = 'another_file'
|
|
||||||
|
|
||||||
# load molecular coordinates using special keyword molecule
|
|
||||||
molecule = benzene.xyz
|
|
||||||
|
|
||||||
|
|
||||||
[general]
|
|
||||||
output_directory = "./"
|
|
||||||
pool = ./pool
|
|
||||||
basis = ./pool/BFD-T-normf0
|
|
||||||
pseudo = "./pool/BFD"
|
|
||||||
|
|
||||||
[mixed]
|
|
||||||
# energy units
|
|
||||||
unit = "Ha"
|
|
||||||
maximum_iterations = 1000 # max_iter
|
|
||||||
trial_energy = 12.0 12.4 12.6 12.8 13.0 # a range can be specified
|
|
||||||
restart_vmc = true # .true. T true TRUE
|
|
||||||
|
|
||||||
[optimization_flags]
|
|
||||||
optimize_wavefunction = F # Comments after the keywords allowed
|
|
||||||
optimize_ci = true
|
|
||||||
optimize_orbitals = .true.
|
|
||||||
optimize_jastrow = true
|
|
||||||
@ -1,48 +0,0 @@
|
|||||||
# A string containing a filename:
|
|
||||||
filename = 'another_file'
|
|
||||||
|
|
||||||
[general]
|
|
||||||
# a basis file with its location:
|
|
||||||
basis = './pool/BFD-T-normf0'
|
|
||||||
|
|
||||||
# output directory:
|
|
||||||
output_directory = './'
|
|
||||||
|
|
||||||
# a pool directory containing required files:
|
|
||||||
pool = './pool'
|
|
||||||
|
|
||||||
# a pseudopotential file with its location:
|
|
||||||
pseudo = './pool/BFD'
|
|
||||||
|
|
||||||
[mixed]
|
|
||||||
# Maximum iterations:
|
|
||||||
maximum_iterations = 1000
|
|
||||||
|
|
||||||
# Restart VMC ?:
|
|
||||||
restart_vmc = T
|
|
||||||
|
|
||||||
# Trial energies:
|
|
||||||
trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000
|
|
||||||
|
|
||||||
# Energy unit:
|
|
||||||
unit = 'Ha'
|
|
||||||
|
|
||||||
# Molecule's coordinates in xyz file format:
|
|
||||||
molecule = 'benzene.xyz'
|
|
||||||
|
|
||||||
[optimization_flags]
|
|
||||||
# optimize ci:
|
|
||||||
optimize_ci = T
|
|
||||||
|
|
||||||
# optimize jastrow:
|
|
||||||
optimize_jastrow = T
|
|
||||||
|
|
||||||
# optimize orbitals:
|
|
||||||
optimize_orbitals = T
|
|
||||||
|
|
||||||
# optimize wavefunctions:
|
|
||||||
optimize_wavefunction = F
|
|
||||||
|
|
||||||
# A string containing a filename:
|
|
||||||
title = 'A sample champ input file specification in config format'
|
|
||||||
|
|
||||||
@ -1,74 +0,0 @@
|
|||||||
# Configuration file (markdown format)
|
|
||||||
|
|
||||||
## No category
|
|
||||||
|
|
||||||
* A string containing a filename
|
|
||||||
|
|
||||||
filename = 'another_file'
|
|
||||||
|
|
||||||
## general
|
|
||||||
|
|
||||||
* a basis file with its location
|
|
||||||
|
|
||||||
basis = './pool/BFD-T-normf0'
|
|
||||||
|
|
||||||
* output directory
|
|
||||||
|
|
||||||
output_directory = './'
|
|
||||||
|
|
||||||
* a pool directory containing required files
|
|
||||||
|
|
||||||
pool = './pool'
|
|
||||||
|
|
||||||
* a pseudopotential file with its location
|
|
||||||
|
|
||||||
pseudo = './pool/BFD'
|
|
||||||
|
|
||||||
## mixed
|
|
||||||
|
|
||||||
* Maximum iterations
|
|
||||||
|
|
||||||
maximum_iterations = 1000
|
|
||||||
|
|
||||||
* Restart VMC ?
|
|
||||||
|
|
||||||
restart_vmc = T
|
|
||||||
|
|
||||||
* Trial energies
|
|
||||||
|
|
||||||
trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000
|
|
||||||
|
|
||||||
* Energy unit
|
|
||||||
|
|
||||||
unit = 'Ha'
|
|
||||||
|
|
||||||
## No category
|
|
||||||
|
|
||||||
* Molecule's coordinates in xyz file format
|
|
||||||
|
|
||||||
molecule = 'benzene.xyz'
|
|
||||||
|
|
||||||
## optimization_flags
|
|
||||||
|
|
||||||
* optimize ci
|
|
||||||
|
|
||||||
optimize_ci = T
|
|
||||||
|
|
||||||
* optimize jastrow
|
|
||||||
|
|
||||||
optimize_jastrow = T
|
|
||||||
|
|
||||||
* optimize orbitals
|
|
||||||
|
|
||||||
optimize_orbitals = T
|
|
||||||
|
|
||||||
* optimize wavefunctions
|
|
||||||
|
|
||||||
optimize_wavefunction = F
|
|
||||||
|
|
||||||
## No category
|
|
||||||
|
|
||||||
* A string containing a filename
|
|
||||||
|
|
||||||
title = 'A sample champ input file specification in config format'
|
|
||||||
|
|
||||||
@ -1,39 +0,0 @@
|
|||||||
program test_m_config2
|
|
||||||
use m_config
|
|
||||||
|
|
||||||
integer, parameter :: dp = kind(0.0d0)
|
|
||||||
type(CFG_t) :: my_cfg
|
|
||||||
|
|
||||||
! Some dummy variables
|
|
||||||
integer :: my_int
|
|
||||||
|
|
||||||
print *, "Testing m_config.f90 (test 2)"
|
|
||||||
print *, "This program reads its arguments as configuration files"
|
|
||||||
print *, "Try running it like this:"
|
|
||||||
print *, "./example_2"
|
|
||||||
print *, "./example_2 example_2_input.cfg -array%int='13 37'"
|
|
||||||
print *, ""
|
|
||||||
|
|
||||||
call CFG_update_from_arguments(my_cfg)
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "scalar%real", 1.0_dp, "my_real")
|
|
||||||
call CFG_add(my_cfg, "scalar%logic", .true., "my_logic")
|
|
||||||
|
|
||||||
print *, "Using CFG_add_get you can immediately get the value"
|
|
||||||
print *, "that previously has been read in, for example:"
|
|
||||||
my_int = 5
|
|
||||||
call CFG_add_get(my_cfg, "scalar%int", my_int, "my_int")
|
|
||||||
print *, "scalar%int: ", my_int
|
|
||||||
print *, ""
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "scalar%string", "a string", "my_string")
|
|
||||||
call CFG_add(my_cfg, "array%real", [1.0_dp, 2.0_dp], "my_reals", dynamic_size=.true.)
|
|
||||||
call CFG_add(my_cfg, "array%logic", [.true., .true.], "my_logics", dynamic_size=.true.)
|
|
||||||
call CFG_add(my_cfg, "array%int", [1, 2], "my_ints", dynamic_size=.true.)
|
|
||||||
call CFG_add(my_cfg, "array%string", ["A", "B"], "my_strings", dynamic_size=.true.)
|
|
||||||
|
|
||||||
call CFG_write(my_cfg, "stdout", custom_first=.true.) ! Write to screen
|
|
||||||
call CFG_write(my_cfg, "example_2_output.cfg") ! Write to file
|
|
||||||
call CFG_write_markdown(my_cfg, "example_2_output.md") ! Write markdown file
|
|
||||||
|
|
||||||
end program test_m_config2
|
|
||||||
@ -1,25 +0,0 @@
|
|||||||
[array]
|
|
||||||
# my_string_array:
|
|
||||||
string = 'hello' 'you'
|
|
||||||
|
|
||||||
# my_int_array:
|
|
||||||
int = 5 6
|
|
||||||
|
|
||||||
# my_logic_array:
|
|
||||||
logic = f f
|
|
||||||
|
|
||||||
# my_real_array:
|
|
||||||
real = 5. 6.
|
|
||||||
|
|
||||||
[scalar]
|
|
||||||
# my_string:
|
|
||||||
string = 'book'
|
|
||||||
|
|
||||||
# my_int:
|
|
||||||
int = 2
|
|
||||||
|
|
||||||
# my_logic:
|
|
||||||
logic = F
|
|
||||||
|
|
||||||
# my_real:
|
|
||||||
real = 2.
|
|
||||||
@ -1,26 +0,0 @@
|
|||||||
[array]
|
|
||||||
# my_ints:
|
|
||||||
int = 1 2
|
|
||||||
|
|
||||||
# my_logics:
|
|
||||||
logic = T T
|
|
||||||
|
|
||||||
# my_reals:
|
|
||||||
real = 1.0000E+00 2.0000E+00
|
|
||||||
|
|
||||||
# my_strings:
|
|
||||||
string = 'A' 'B'
|
|
||||||
|
|
||||||
[scalar]
|
|
||||||
# my_int:
|
|
||||||
int = 5
|
|
||||||
|
|
||||||
# my_logic:
|
|
||||||
logic = T
|
|
||||||
|
|
||||||
# my_real:
|
|
||||||
real = 1.0000E+00
|
|
||||||
|
|
||||||
# my_string:
|
|
||||||
string = 'a string'
|
|
||||||
|
|
||||||
@ -1,38 +0,0 @@
|
|||||||
# Configuration file (markdown format)
|
|
||||||
|
|
||||||
## array
|
|
||||||
|
|
||||||
* my_ints
|
|
||||||
|
|
||||||
int = 1 2
|
|
||||||
|
|
||||||
* my_logics
|
|
||||||
|
|
||||||
logic = T T
|
|
||||||
|
|
||||||
* my_reals
|
|
||||||
|
|
||||||
real = 0.1000E+01 0.2000E+01
|
|
||||||
|
|
||||||
* my_strings
|
|
||||||
|
|
||||||
string = 'A' 'B'
|
|
||||||
|
|
||||||
## scalar
|
|
||||||
|
|
||||||
* my_int
|
|
||||||
|
|
||||||
int = 5
|
|
||||||
|
|
||||||
* my_logic
|
|
||||||
|
|
||||||
logic = T
|
|
||||||
|
|
||||||
* my_real
|
|
||||||
|
|
||||||
real = 0.1000E+01
|
|
||||||
|
|
||||||
* my_string
|
|
||||||
|
|
||||||
string = 'a string'
|
|
||||||
|
|
||||||
File diff suppressed because it is too large
Load Diff
@ -1,674 +0,0 @@
|
|||||||
GNU GENERAL PUBLIC LICENSE
|
|
||||||
Version 3, 29 June 2007
|
|
||||||
|
|
||||||
Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
|
|
||||||
Everyone is permitted to copy and distribute verbatim copies
|
|
||||||
of this license document, but changing it is not allowed.
|
|
||||||
|
|
||||||
Preamble
|
|
||||||
|
|
||||||
The GNU General Public License is a free, copyleft license for
|
|
||||||
software and other kinds of works.
|
|
||||||
|
|
||||||
The licenses for most software and other practical works are designed
|
|
||||||
to take away your freedom to share and change the works. By contrast,
|
|
||||||
the GNU General Public License is intended to guarantee your freedom to
|
|
||||||
share and change all versions of a program--to make sure it remains free
|
|
||||||
software for all its users. We, the Free Software Foundation, use the
|
|
||||||
GNU General Public License for most of our software; it applies also to
|
|
||||||
any other work released this way by its authors. You can apply it to
|
|
||||||
your programs, too.
|
|
||||||
|
|
||||||
When we speak of free software, we are referring to freedom, not
|
|
||||||
price. Our General Public Licenses are designed to make sure that you
|
|
||||||
have the freedom to distribute copies of free software (and charge for
|
|
||||||
them if you wish), that you receive source code or can get it if you
|
|
||||||
want it, that you can change the software or use pieces of it in new
|
|
||||||
free programs, and that you know you can do these things.
|
|
||||||
|
|
||||||
To protect your rights, we need to prevent others from denying you
|
|
||||||
these rights or asking you to surrender the rights. Therefore, you have
|
|
||||||
certain responsibilities if you distribute copies of the software, or if
|
|
||||||
you modify it: responsibilities to respect the freedom of others.
|
|
||||||
|
|
||||||
For example, if you distribute copies of such a program, whether
|
|
||||||
gratis or for a fee, you must pass on to the recipients the same
|
|
||||||
freedoms that you received. You must make sure that they, too, receive
|
|
||||||
or can get the source code. And you must show them these terms so they
|
|
||||||
know their rights.
|
|
||||||
|
|
||||||
Developers that use the GNU GPL protect your rights with two steps:
|
|
||||||
(1) assert copyright on the software, and (2) offer you this License
|
|
||||||
giving you legal permission to copy, distribute and/or modify it.
|
|
||||||
|
|
||||||
For the developers' and authors' protection, the GPL clearly explains
|
|
||||||
that there is no warranty for this free software. For both users' and
|
|
||||||
authors' sake, the GPL requires that modified versions be marked as
|
|
||||||
changed, so that their problems will not be attributed erroneously to
|
|
||||||
authors of previous versions.
|
|
||||||
|
|
||||||
Some devices are designed to deny users access to install or run
|
|
||||||
modified versions of the software inside them, although the manufacturer
|
|
||||||
can do so. This is fundamentally incompatible with the aim of
|
|
||||||
protecting users' freedom to change the software. The systematic
|
|
||||||
pattern of such abuse occurs in the area of products for individuals to
|
|
||||||
use, which is precisely where it is most unacceptable. Therefore, we
|
|
||||||
have designed this version of the GPL to prohibit the practice for those
|
|
||||||
products. If such problems arise substantially in other domains, we
|
|
||||||
stand ready to extend this provision to those domains in future versions
|
|
||||||
of the GPL, as needed to protect the freedom of users.
|
|
||||||
|
|
||||||
Finally, every program is threatened constantly by software patents.
|
|
||||||
States should not allow patents to restrict development and use of
|
|
||||||
software on general-purpose computers, but in those that do, we wish to
|
|
||||||
avoid the special danger that patents applied to a free program could
|
|
||||||
make it effectively proprietary. To prevent this, the GPL assures that
|
|
||||||
patents cannot be used to render the program non-free.
|
|
||||||
|
|
||||||
The precise terms and conditions for copying, distribution and
|
|
||||||
modification follow.
|
|
||||||
|
|
||||||
TERMS AND CONDITIONS
|
|
||||||
|
|
||||||
0. Definitions.
|
|
||||||
|
|
||||||
"This License" refers to version 3 of the GNU General Public License.
|
|
||||||
|
|
||||||
"Copyright" also means copyright-like laws that apply to other kinds of
|
|
||||||
works, such as semiconductor masks.
|
|
||||||
|
|
||||||
"The Program" refers to any copyrightable work licensed under this
|
|
||||||
License. Each licensee is addressed as "you". "Licensees" and
|
|
||||||
"recipients" may be individuals or organizations.
|
|
||||||
|
|
||||||
To "modify" a work means to copy from or adapt all or part of the work
|
|
||||||
in a fashion requiring copyright permission, other than the making of an
|
|
||||||
exact copy. The resulting work is called a "modified version" of the
|
|
||||||
earlier work or a work "based on" the earlier work.
|
|
||||||
|
|
||||||
A "covered work" means either the unmodified Program or a work based
|
|
||||||
on the Program.
|
|
||||||
|
|
||||||
To "propagate" a work means to do anything with it that, without
|
|
||||||
permission, would make you directly or secondarily liable for
|
|
||||||
infringement under applicable copyright law, except executing it on a
|
|
||||||
computer or modifying a private copy. Propagation includes copying,
|
|
||||||
distribution (with or without modification), making available to the
|
|
||||||
public, and in some countries other activities as well.
|
|
||||||
|
|
||||||
To "convey" a work means any kind of propagation that enables other
|
|
||||||
parties to make or receive copies. Mere interaction with a user through
|
|
||||||
a computer network, with no transfer of a copy, is not conveying.
|
|
||||||
|
|
||||||
An interactive user interface displays "Appropriate Legal Notices"
|
|
||||||
to the extent that it includes a convenient and prominently visible
|
|
||||||
feature that (1) displays an appropriate copyright notice, and (2)
|
|
||||||
tells the user that there is no warranty for the work (except to the
|
|
||||||
extent that warranties are provided), that licensees may convey the
|
|
||||||
work under this License, and how to view a copy of this License. If
|
|
||||||
the interface presents a list of user commands or options, such as a
|
|
||||||
menu, a prominent item in the list meets this criterion.
|
|
||||||
|
|
||||||
1. Source Code.
|
|
||||||
|
|
||||||
The "source code" for a work means the preferred form of the work
|
|
||||||
for making modifications to it. "Object code" means any non-source
|
|
||||||
form of a work.
|
|
||||||
|
|
||||||
A "Standard Interface" means an interface that either is an official
|
|
||||||
standard defined by a recognized standards body, or, in the case of
|
|
||||||
interfaces specified for a particular programming language, one that
|
|
||||||
is widely used among developers working in that language.
|
|
||||||
|
|
||||||
The "System Libraries" of an executable work include anything, other
|
|
||||||
than the work as a whole, that (a) is included in the normal form of
|
|
||||||
packaging a Major Component, but which is not part of that Major
|
|
||||||
Component, and (b) serves only to enable use of the work with that
|
|
||||||
Major Component, or to implement a Standard Interface for which an
|
|
||||||
implementation is available to the public in source code form. A
|
|
||||||
"Major Component", in this context, means a major essential component
|
|
||||||
(kernel, window system, and so on) of the specific operating system
|
|
||||||
(if any) on which the executable work runs, or a compiler used to
|
|
||||||
produce the work, or an object code interpreter used to run it.
|
|
||||||
|
|
||||||
The "Corresponding Source" for a work in object code form means all
|
|
||||||
the source code needed to generate, install, and (for an executable
|
|
||||||
work) run the object code and to modify the work, including scripts to
|
|
||||||
control those activities. However, it does not include the work's
|
|
||||||
System Libraries, or general-purpose tools or generally available free
|
|
||||||
programs which are used unmodified in performing those activities but
|
|
||||||
which are not part of the work. For example, Corresponding Source
|
|
||||||
includes interface definition files associated with source files for
|
|
||||||
the work, and the source code for shared libraries and dynamically
|
|
||||||
linked subprograms that the work is specifically designed to require,
|
|
||||||
such as by intimate data communication or control flow between those
|
|
||||||
subprograms and other parts of the work.
|
|
||||||
|
|
||||||
The Corresponding Source need not include anything that users
|
|
||||||
can regenerate automatically from other parts of the Corresponding
|
|
||||||
Source.
|
|
||||||
|
|
||||||
The Corresponding Source for a work in source code form is that
|
|
||||||
same work.
|
|
||||||
|
|
||||||
2. Basic Permissions.
|
|
||||||
|
|
||||||
All rights granted under this License are granted for the term of
|
|
||||||
copyright on the Program, and are irrevocable provided the stated
|
|
||||||
conditions are met. This License explicitly affirms your unlimited
|
|
||||||
permission to run the unmodified Program. The output from running a
|
|
||||||
covered work is covered by this License only if the output, given its
|
|
||||||
content, constitutes a covered work. This License acknowledges your
|
|
||||||
rights of fair use or other equivalent, as provided by copyright law.
|
|
||||||
|
|
||||||
You may make, run and propagate covered works that you do not
|
|
||||||
convey, without conditions so long as your license otherwise remains
|
|
||||||
in force. You may convey covered works to others for the sole purpose
|
|
||||||
of having them make modifications exclusively for you, or provide you
|
|
||||||
with facilities for running those works, provided that you comply with
|
|
||||||
the terms of this License in conveying all material for which you do
|
|
||||||
not control copyright. Those thus making or running the covered works
|
|
||||||
for you must do so exclusively on your behalf, under your direction
|
|
||||||
and control, on terms that prohibit them from making any copies of
|
|
||||||
your copyrighted material outside their relationship with you.
|
|
||||||
|
|
||||||
Conveying under any other circumstances is permitted solely under
|
|
||||||
the conditions stated below. Sublicensing is not allowed; section 10
|
|
||||||
makes it unnecessary.
|
|
||||||
|
|
||||||
3. Protecting Users' Legal Rights From Anti-Circumvention Law.
|
|
||||||
|
|
||||||
No covered work shall be deemed part of an effective technological
|
|
||||||
measure under any applicable law fulfilling obligations under article
|
|
||||||
11 of the WIPO copyright treaty adopted on 20 December 1996, or
|
|
||||||
similar laws prohibiting or restricting circumvention of such
|
|
||||||
measures.
|
|
||||||
|
|
||||||
When you convey a covered work, you waive any legal power to forbid
|
|
||||||
circumvention of technological measures to the extent such circumvention
|
|
||||||
is effected by exercising rights under this License with respect to
|
|
||||||
the covered work, and you disclaim any intention to limit operation or
|
|
||||||
modification of the work as a means of enforcing, against the work's
|
|
||||||
users, your or third parties' legal rights to forbid circumvention of
|
|
||||||
technological measures.
|
|
||||||
|
|
||||||
4. Conveying Verbatim Copies.
|
|
||||||
|
|
||||||
You may convey verbatim copies of the Program's source code as you
|
|
||||||
receive it, in any medium, provided that you conspicuously and
|
|
||||||
appropriately publish on each copy an appropriate copyright notice;
|
|
||||||
keep intact all notices stating that this License and any
|
|
||||||
non-permissive terms added in accord with section 7 apply to the code;
|
|
||||||
keep intact all notices of the absence of any warranty; and give all
|
|
||||||
recipients a copy of this License along with the Program.
|
|
||||||
|
|
||||||
You may charge any price or no price for each copy that you convey,
|
|
||||||
and you may offer support or warranty protection for a fee.
|
|
||||||
|
|
||||||
5. Conveying Modified Source Versions.
|
|
||||||
|
|
||||||
You may convey a work based on the Program, or the modifications to
|
|
||||||
produce it from the Program, in the form of source code under the
|
|
||||||
terms of section 4, provided that you also meet all of these conditions:
|
|
||||||
|
|
||||||
a) The work must carry prominent notices stating that you modified
|
|
||||||
it, and giving a relevant date.
|
|
||||||
|
|
||||||
b) The work must carry prominent notices stating that it is
|
|
||||||
released under this License and any conditions added under section
|
|
||||||
7. This requirement modifies the requirement in section 4 to
|
|
||||||
"keep intact all notices".
|
|
||||||
|
|
||||||
c) You must license the entire work, as a whole, under this
|
|
||||||
License to anyone who comes into possession of a copy. This
|
|
||||||
License will therefore apply, along with any applicable section 7
|
|
||||||
additional terms, to the whole of the work, and all its parts,
|
|
||||||
regardless of how they are packaged. This License gives no
|
|
||||||
permission to license the work in any other way, but it does not
|
|
||||||
invalidate such permission if you have separately received it.
|
|
||||||
|
|
||||||
d) If the work has interactive user interfaces, each must display
|
|
||||||
Appropriate Legal Notices; however, if the Program has interactive
|
|
||||||
interfaces that do not display Appropriate Legal Notices, your
|
|
||||||
work need not make them do so.
|
|
||||||
|
|
||||||
A compilation of a covered work with other separate and independent
|
|
||||||
works, which are not by their nature extensions of the covered work,
|
|
||||||
and which are not combined with it such as to form a larger program,
|
|
||||||
in or on a volume of a storage or distribution medium, is called an
|
|
||||||
"aggregate" if the compilation and its resulting copyright are not
|
|
||||||
used to limit the access or legal rights of the compilation's users
|
|
||||||
beyond what the individual works permit. Inclusion of a covered work
|
|
||||||
in an aggregate does not cause this License to apply to the other
|
|
||||||
parts of the aggregate.
|
|
||||||
|
|
||||||
6. Conveying Non-Source Forms.
|
|
||||||
|
|
||||||
You may convey a covered work in object code form under the terms
|
|
||||||
of sections 4 and 5, provided that you also convey the
|
|
||||||
machine-readable Corresponding Source under the terms of this License,
|
|
||||||
in one of these ways:
|
|
||||||
|
|
||||||
a) Convey the object code in, or embodied in, a physical product
|
|
||||||
(including a physical distribution medium), accompanied by the
|
|
||||||
Corresponding Source fixed on a durable physical medium
|
|
||||||
customarily used for software interchange.
|
|
||||||
|
|
||||||
b) Convey the object code in, or embodied in, a physical product
|
|
||||||
(including a physical distribution medium), accompanied by a
|
|
||||||
written offer, valid for at least three years and valid for as
|
|
||||||
long as you offer spare parts or customer support for that product
|
|
||||||
model, to give anyone who possesses the object code either (1) a
|
|
||||||
copy of the Corresponding Source for all the software in the
|
|
||||||
product that is covered by this License, on a durable physical
|
|
||||||
medium customarily used for software interchange, for a price no
|
|
||||||
more than your reasonable cost of physically performing this
|
|
||||||
conveying of source, or (2) access to copy the
|
|
||||||
Corresponding Source from a network server at no charge.
|
|
||||||
|
|
||||||
c) Convey individual copies of the object code with a copy of the
|
|
||||||
written offer to provide the Corresponding Source. This
|
|
||||||
alternative is allowed only occasionally and noncommercially, and
|
|
||||||
only if you received the object code with such an offer, in accord
|
|
||||||
with subsection 6b.
|
|
||||||
|
|
||||||
d) Convey the object code by offering access from a designated
|
|
||||||
place (gratis or for a charge), and offer equivalent access to the
|
|
||||||
Corresponding Source in the same way through the same place at no
|
|
||||||
further charge. You need not require recipients to copy the
|
|
||||||
Corresponding Source along with the object code. If the place to
|
|
||||||
copy the object code is a network server, the Corresponding Source
|
|
||||||
may be on a different server (operated by you or a third party)
|
|
||||||
that supports equivalent copying facilities, provided you maintain
|
|
||||||
clear directions next to the object code saying where to find the
|
|
||||||
Corresponding Source. Regardless of what server hosts the
|
|
||||||
Corresponding Source, you remain obligated to ensure that it is
|
|
||||||
available for as long as needed to satisfy these requirements.
|
|
||||||
|
|
||||||
e) Convey the object code using peer-to-peer transmission, provided
|
|
||||||
you inform other peers where the object code and Corresponding
|
|
||||||
Source of the work are being offered to the general public at no
|
|
||||||
charge under subsection 6d.
|
|
||||||
|
|
||||||
A separable portion of the object code, whose source code is excluded
|
|
||||||
from the Corresponding Source as a System Library, need not be
|
|
||||||
included in conveying the object code work.
|
|
||||||
|
|
||||||
A "User Product" is either (1) a "consumer product", which means any
|
|
||||||
tangible personal property which is normally used for personal, family,
|
|
||||||
or household purposes, or (2) anything designed or sold for incorporation
|
|
||||||
into a dwelling. In determining whether a product is a consumer product,
|
|
||||||
doubtful cases shall be resolved in favor of coverage. For a particular
|
|
||||||
product received by a particular user, "normally used" refers to a
|
|
||||||
typical or common use of that class of product, regardless of the status
|
|
||||||
of the particular user or of the way in which the particular user
|
|
||||||
actually uses, or expects or is expected to use, the product. A product
|
|
||||||
is a consumer product regardless of whether the product has substantial
|
|
||||||
commercial, industrial or non-consumer uses, unless such uses represent
|
|
||||||
the only significant mode of use of the product.
|
|
||||||
|
|
||||||
"Installation Information" for a User Product means any methods,
|
|
||||||
procedures, authorization keys, or other information required to install
|
|
||||||
and execute modified versions of a covered work in that User Product from
|
|
||||||
a modified version of its Corresponding Source. The information must
|
|
||||||
suffice to ensure that the continued functioning of the modified object
|
|
||||||
code is in no case prevented or interfered with solely because
|
|
||||||
modification has been made.
|
|
||||||
|
|
||||||
If you convey an object code work under this section in, or with, or
|
|
||||||
specifically for use in, a User Product, and the conveying occurs as
|
|
||||||
part of a transaction in which the right of possession and use of the
|
|
||||||
User Product is transferred to the recipient in perpetuity or for a
|
|
||||||
fixed term (regardless of how the transaction is characterized), the
|
|
||||||
Corresponding Source conveyed under this section must be accompanied
|
|
||||||
by the Installation Information. But this requirement does not apply
|
|
||||||
if neither you nor any third party retains the ability to install
|
|
||||||
modified object code on the User Product (for example, the work has
|
|
||||||
been installed in ROM).
|
|
||||||
|
|
||||||
The requirement to provide Installation Information does not include a
|
|
||||||
requirement to continue to provide support service, warranty, or updates
|
|
||||||
for a work that has been modified or installed by the recipient, or for
|
|
||||||
the User Product in which it has been modified or installed. Access to a
|
|
||||||
network may be denied when the modification itself materially and
|
|
||||||
adversely affects the operation of the network or violates the rules and
|
|
||||||
protocols for communication across the network.
|
|
||||||
|
|
||||||
Corresponding Source conveyed, and Installation Information provided,
|
|
||||||
in accord with this section must be in a format that is publicly
|
|
||||||
documented (and with an implementation available to the public in
|
|
||||||
source code form), and must require no special password or key for
|
|
||||||
unpacking, reading or copying.
|
|
||||||
|
|
||||||
7. Additional Terms.
|
|
||||||
|
|
||||||
"Additional permissions" are terms that supplement the terms of this
|
|
||||||
License by making exceptions from one or more of its conditions.
|
|
||||||
Additional permissions that are applicable to the entire Program shall
|
|
||||||
be treated as though they were included in this License, to the extent
|
|
||||||
that they are valid under applicable law. If additional permissions
|
|
||||||
apply only to part of the Program, that part may be used separately
|
|
||||||
under those permissions, but the entire Program remains governed by
|
|
||||||
this License without regard to the additional permissions.
|
|
||||||
|
|
||||||
When you convey a copy of a covered work, you may at your option
|
|
||||||
remove any additional permissions from that copy, or from any part of
|
|
||||||
it. (Additional permissions may be written to require their own
|
|
||||||
removal in certain cases when you modify the work.) You may place
|
|
||||||
additional permissions on material, added by you to a covered work,
|
|
||||||
for which you have or can give appropriate copyright permission.
|
|
||||||
|
|
||||||
Notwithstanding any other provision of this License, for material you
|
|
||||||
add to a covered work, you may (if authorized by the copyright holders of
|
|
||||||
that material) supplement the terms of this License with terms:
|
|
||||||
|
|
||||||
a) Disclaiming warranty or limiting liability differently from the
|
|
||||||
terms of sections 15 and 16 of this License; or
|
|
||||||
|
|
||||||
b) Requiring preservation of specified reasonable legal notices or
|
|
||||||
author attributions in that material or in the Appropriate Legal
|
|
||||||
Notices displayed by works containing it; or
|
|
||||||
|
|
||||||
c) Prohibiting misrepresentation of the origin of that material, or
|
|
||||||
requiring that modified versions of such material be marked in
|
|
||||||
reasonable ways as different from the original version; or
|
|
||||||
|
|
||||||
d) Limiting the use for publicity purposes of names of licensors or
|
|
||||||
authors of the material; or
|
|
||||||
|
|
||||||
e) Declining to grant rights under trademark law for use of some
|
|
||||||
trade names, trademarks, or service marks; or
|
|
||||||
|
|
||||||
f) Requiring indemnification of licensors and authors of that
|
|
||||||
material by anyone who conveys the material (or modified versions of
|
|
||||||
it) with contractual assumptions of liability to the recipient, for
|
|
||||||
any liability that these contractual assumptions directly impose on
|
|
||||||
those licensors and authors.
|
|
||||||
|
|
||||||
All other non-permissive additional terms are considered "further
|
|
||||||
restrictions" within the meaning of section 10. If the Program as you
|
|
||||||
received it, or any part of it, contains a notice stating that it is
|
|
||||||
governed by this License along with a term that is a further
|
|
||||||
restriction, you may remove that term. If a license document contains
|
|
||||||
a further restriction but permits relicensing or conveying under this
|
|
||||||
License, you may add to a covered work material governed by the terms
|
|
||||||
of that license document, provided that the further restriction does
|
|
||||||
not survive such relicensing or conveying.
|
|
||||||
|
|
||||||
If you add terms to a covered work in accord with this section, you
|
|
||||||
must place, in the relevant source files, a statement of the
|
|
||||||
additional terms that apply to those files, or a notice indicating
|
|
||||||
where to find the applicable terms.
|
|
||||||
|
|
||||||
Additional terms, permissive or non-permissive, may be stated in the
|
|
||||||
form of a separately written license, or stated as exceptions;
|
|
||||||
the above requirements apply either way.
|
|
||||||
|
|
||||||
8. Termination.
|
|
||||||
|
|
||||||
You may not propagate or modify a covered work except as expressly
|
|
||||||
provided under this License. Any attempt otherwise to propagate or
|
|
||||||
modify it is void, and will automatically terminate your rights under
|
|
||||||
this License (including any patent licenses granted under the third
|
|
||||||
paragraph of section 11).
|
|
||||||
|
|
||||||
However, if you cease all violation of this License, then your
|
|
||||||
license from a particular copyright holder is reinstated (a)
|
|
||||||
provisionally, unless and until the copyright holder explicitly and
|
|
||||||
finally terminates your license, and (b) permanently, if the copyright
|
|
||||||
holder fails to notify you of the violation by some reasonable means
|
|
||||||
prior to 60 days after the cessation.
|
|
||||||
|
|
||||||
Moreover, your license from a particular copyright holder is
|
|
||||||
reinstated permanently if the copyright holder notifies you of the
|
|
||||||
violation by some reasonable means, this is the first time you have
|
|
||||||
received notice of violation of this License (for any work) from that
|
|
||||||
copyright holder, and you cure the violation prior to 30 days after
|
|
||||||
your receipt of the notice.
|
|
||||||
|
|
||||||
Termination of your rights under this section does not terminate the
|
|
||||||
licenses of parties who have received copies or rights from you under
|
|
||||||
this License. If your rights have been terminated and not permanently
|
|
||||||
reinstated, you do not qualify to receive new licenses for the same
|
|
||||||
material under section 10.
|
|
||||||
|
|
||||||
9. Acceptance Not Required for Having Copies.
|
|
||||||
|
|
||||||
You are not required to accept this License in order to receive or
|
|
||||||
run a copy of the Program. Ancillary propagation of a covered work
|
|
||||||
occurring solely as a consequence of using peer-to-peer transmission
|
|
||||||
to receive a copy likewise does not require acceptance. However,
|
|
||||||
nothing other than this License grants you permission to propagate or
|
|
||||||
modify any covered work. These actions infringe copyright if you do
|
|
||||||
not accept this License. Therefore, by modifying or propagating a
|
|
||||||
covered work, you indicate your acceptance of this License to do so.
|
|
||||||
|
|
||||||
10. Automatic Licensing of Downstream Recipients.
|
|
||||||
|
|
||||||
Each time you convey a covered work, the recipient automatically
|
|
||||||
receives a license from the original licensors, to run, modify and
|
|
||||||
propagate that work, subject to this License. You are not responsible
|
|
||||||
for enforcing compliance by third parties with this License.
|
|
||||||
|
|
||||||
An "entity transaction" is a transaction transferring control of an
|
|
||||||
organization, or substantially all assets of one, or subdividing an
|
|
||||||
organization, or merging organizations. If propagation of a covered
|
|
||||||
work results from an entity transaction, each party to that
|
|
||||||
transaction who receives a copy of the work also receives whatever
|
|
||||||
licenses to the work the party's predecessor in interest had or could
|
|
||||||
give under the previous paragraph, plus a right to possession of the
|
|
||||||
Corresponding Source of the work from the predecessor in interest, if
|
|
||||||
the predecessor has it or can get it with reasonable efforts.
|
|
||||||
|
|
||||||
You may not impose any further restrictions on the exercise of the
|
|
||||||
rights granted or affirmed under this License. For example, you may
|
|
||||||
not impose a license fee, royalty, or other charge for exercise of
|
|
||||||
rights granted under this License, and you may not initiate litigation
|
|
||||||
(including a cross-claim or counterclaim in a lawsuit) alleging that
|
|
||||||
any patent claim is infringed by making, using, selling, offering for
|
|
||||||
sale, or importing the Program or any portion of it.
|
|
||||||
|
|
||||||
11. Patents.
|
|
||||||
|
|
||||||
A "contributor" is a copyright holder who authorizes use under this
|
|
||||||
License of the Program or a work on which the Program is based. The
|
|
||||||
work thus licensed is called the contributor's "contributor version".
|
|
||||||
|
|
||||||
A contributor's "essential patent claims" are all patent claims
|
|
||||||
owned or controlled by the contributor, whether already acquired or
|
|
||||||
hereafter acquired, that would be infringed by some manner, permitted
|
|
||||||
by this License, of making, using, or selling its contributor version,
|
|
||||||
but do not include claims that would be infringed only as a
|
|
||||||
consequence of further modification of the contributor version. For
|
|
||||||
purposes of this definition, "control" includes the right to grant
|
|
||||||
patent sublicenses in a manner consistent with the requirements of
|
|
||||||
this License.
|
|
||||||
|
|
||||||
Each contributor grants you a non-exclusive, worldwide, royalty-free
|
|
||||||
patent license under the contributor's essential patent claims, to
|
|
||||||
make, use, sell, offer for sale, import and otherwise run, modify and
|
|
||||||
propagate the contents of its contributor version.
|
|
||||||
|
|
||||||
In the following three paragraphs, a "patent license" is any express
|
|
||||||
agreement or commitment, however denominated, not to enforce a patent
|
|
||||||
(such as an express permission to practice a patent or covenant not to
|
|
||||||
sue for patent infringement). To "grant" such a patent license to a
|
|
||||||
party means to make such an agreement or commitment not to enforce a
|
|
||||||
patent against the party.
|
|
||||||
|
|
||||||
If you convey a covered work, knowingly relying on a patent license,
|
|
||||||
and the Corresponding Source of the work is not available for anyone
|
|
||||||
to copy, free of charge and under the terms of this License, through a
|
|
||||||
publicly available network server or other readily accessible means,
|
|
||||||
then you must either (1) cause the Corresponding Source to be so
|
|
||||||
available, or (2) arrange to deprive yourself of the benefit of the
|
|
||||||
patent license for this particular work, or (3) arrange, in a manner
|
|
||||||
consistent with the requirements of this License, to extend the patent
|
|
||||||
license to downstream recipients. "Knowingly relying" means you have
|
|
||||||
actual knowledge that, but for the patent license, your conveying the
|
|
||||||
covered work in a country, or your recipient's use of the covered work
|
|
||||||
in a country, would infringe one or more identifiable patents in that
|
|
||||||
country that you have reason to believe are valid.
|
|
||||||
|
|
||||||
If, pursuant to or in connection with a single transaction or
|
|
||||||
arrangement, you convey, or propagate by procuring conveyance of, a
|
|
||||||
covered work, and grant a patent license to some of the parties
|
|
||||||
receiving the covered work authorizing them to use, propagate, modify
|
|
||||||
or convey a specific copy of the covered work, then the patent license
|
|
||||||
you grant is automatically extended to all recipients of the covered
|
|
||||||
work and works based on it.
|
|
||||||
|
|
||||||
A patent license is "discriminatory" if it does not include within
|
|
||||||
the scope of its coverage, prohibits the exercise of, or is
|
|
||||||
conditioned on the non-exercise of one or more of the rights that are
|
|
||||||
specifically granted under this License. You may not convey a covered
|
|
||||||
work if you are a party to an arrangement with a third party that is
|
|
||||||
in the business of distributing software, under which you make payment
|
|
||||||
to the third party based on the extent of your activity of conveying
|
|
||||||
the work, and under which the third party grants, to any of the
|
|
||||||
parties who would receive the covered work from you, a discriminatory
|
|
||||||
patent license (a) in connection with copies of the covered work
|
|
||||||
conveyed by you (or copies made from those copies), or (b) primarily
|
|
||||||
for and in connection with specific products or compilations that
|
|
||||||
contain the covered work, unless you entered into that arrangement,
|
|
||||||
or that patent license was granted, prior to 28 March 2007.
|
|
||||||
|
|
||||||
Nothing in this License shall be construed as excluding or limiting
|
|
||||||
any implied license or other defenses to infringement that may
|
|
||||||
otherwise be available to you under applicable patent law.
|
|
||||||
|
|
||||||
12. No Surrender of Others' Freedom.
|
|
||||||
|
|
||||||
If conditions are imposed on you (whether by court order, agreement or
|
|
||||||
otherwise) that contradict the conditions of this License, they do not
|
|
||||||
excuse you from the conditions of this License. If you cannot convey a
|
|
||||||
covered work so as to satisfy simultaneously your obligations under this
|
|
||||||
License and any other pertinent obligations, then as a consequence you may
|
|
||||||
not convey it at all. For example, if you agree to terms that obligate you
|
|
||||||
to collect a royalty for further conveying from those to whom you convey
|
|
||||||
the Program, the only way you could satisfy both those terms and this
|
|
||||||
License would be to refrain entirely from conveying the Program.
|
|
||||||
|
|
||||||
13. Use with the GNU Affero General Public License.
|
|
||||||
|
|
||||||
Notwithstanding any other provision of this License, you have
|
|
||||||
permission to link or combine any covered work with a work licensed
|
|
||||||
under version 3 of the GNU Affero General Public License into a single
|
|
||||||
combined work, and to convey the resulting work. The terms of this
|
|
||||||
License will continue to apply to the part which is the covered work,
|
|
||||||
but the special requirements of the GNU Affero General Public License,
|
|
||||||
section 13, concerning interaction through a network will apply to the
|
|
||||||
combination as such.
|
|
||||||
|
|
||||||
14. Revised Versions of this License.
|
|
||||||
|
|
||||||
The Free Software Foundation may publish revised and/or new versions of
|
|
||||||
the GNU General Public License from time to time. Such new versions will
|
|
||||||
be similar in spirit to the present version, but may differ in detail to
|
|
||||||
address new problems or concerns.
|
|
||||||
|
|
||||||
Each version is given a distinguishing version number. If the
|
|
||||||
Program specifies that a certain numbered version of the GNU General
|
|
||||||
Public License "or any later version" applies to it, you have the
|
|
||||||
option of following the terms and conditions either of that numbered
|
|
||||||
version or of any later version published by the Free Software
|
|
||||||
Foundation. If the Program does not specify a version number of the
|
|
||||||
GNU General Public License, you may choose any version ever published
|
|
||||||
by the Free Software Foundation.
|
|
||||||
|
|
||||||
If the Program specifies that a proxy can decide which future
|
|
||||||
versions of the GNU General Public License can be used, that proxy's
|
|
||||||
public statement of acceptance of a version permanently authorizes you
|
|
||||||
to choose that version for the Program.
|
|
||||||
|
|
||||||
Later license versions may give you additional or different
|
|
||||||
permissions. However, no additional obligations are imposed on any
|
|
||||||
author or copyright holder as a result of your choosing to follow a
|
|
||||||
later version.
|
|
||||||
|
|
||||||
15. Disclaimer of Warranty.
|
|
||||||
|
|
||||||
THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY
|
|
||||||
APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT
|
|
||||||
HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY
|
|
||||||
OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO,
|
|
||||||
THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
|
|
||||||
PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM
|
|
||||||
IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF
|
|
||||||
ALL NECESSARY SERVICING, REPAIR OR CORRECTION.
|
|
||||||
|
|
||||||
16. Limitation of Liability.
|
|
||||||
|
|
||||||
IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
|
|
||||||
WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS
|
|
||||||
THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY
|
|
||||||
GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE
|
|
||||||
USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF
|
|
||||||
DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD
|
|
||||||
PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS),
|
|
||||||
EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF
|
|
||||||
SUCH DAMAGES.
|
|
||||||
|
|
||||||
17. Interpretation of Sections 15 and 16.
|
|
||||||
|
|
||||||
If the disclaimer of warranty and limitation of liability provided
|
|
||||||
above cannot be given local legal effect according to their terms,
|
|
||||||
reviewing courts shall apply local law that most closely approximates
|
|
||||||
an absolute waiver of all civil liability in connection with the
|
|
||||||
Program, unless a warranty or assumption of liability accompanies a
|
|
||||||
copy of the Program in return for a fee.
|
|
||||||
|
|
||||||
END OF TERMS AND CONDITIONS
|
|
||||||
|
|
||||||
How to Apply These Terms to Your New Programs
|
|
||||||
|
|
||||||
If you develop a new program, and you want it to be of the greatest
|
|
||||||
possible use to the public, the best way to achieve this is to make it
|
|
||||||
free software which everyone can redistribute and change under these terms.
|
|
||||||
|
|
||||||
To do so, attach the following notices to the program. It is safest
|
|
||||||
to attach them to the start of each source file to most effectively
|
|
||||||
state the exclusion of warranty; and each file should have at least
|
|
||||||
the "copyright" line and a pointer to where the full notice is found.
|
|
||||||
|
|
||||||
{one line to give the program's name and a brief idea of what it does.}
|
|
||||||
Copyright (C) {year} {name of author}
|
|
||||||
|
|
||||||
This program is free software: you can redistribute it and/or modify
|
|
||||||
it under the terms of the GNU General Public License as published by
|
|
||||||
the Free Software Foundation, either version 3 of the License, or
|
|
||||||
(at your option) any later version.
|
|
||||||
|
|
||||||
This program is distributed in the hope that it will be useful,
|
|
||||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|
||||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|
||||||
GNU General Public License for more details.
|
|
||||||
|
|
||||||
You should have received a copy of the GNU General Public License
|
|
||||||
along with this program. If not, see <http://www.gnu.org/licenses/>.
|
|
||||||
|
|
||||||
Also add information on how to contact you by electronic and paper mail.
|
|
||||||
|
|
||||||
If the program does terminal interaction, make it output a short
|
|
||||||
notice like this when it starts in an interactive mode:
|
|
||||||
|
|
||||||
{project} Copyright (C) {year} {fullname}
|
|
||||||
This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
|
|
||||||
This is free software, and you are welcome to redistribute it
|
|
||||||
under certain conditions; type `show c' for details.
|
|
||||||
|
|
||||||
The hypothetical commands `show w' and `show c' should show the appropriate
|
|
||||||
parts of the General Public License. Of course, your program's commands
|
|
||||||
might be different; for a GUI interface, you would use an "about box".
|
|
||||||
|
|
||||||
You should also get your employer (if you work as a programmer) or school,
|
|
||||||
if any, to sign a "copyright disclaimer" for the program, if necessary.
|
|
||||||
For more information on this, and how to apply and follow the GNU GPL, see
|
|
||||||
<http://www.gnu.org/licenses/>.
|
|
||||||
|
|
||||||
The GNU General Public License does not permit incorporating your program
|
|
||||||
into proprietary programs. If your program is a subroutine library, you
|
|
||||||
may consider it more useful to permit linking proprietary applications with
|
|
||||||
the library. If this is what you want to do, use the GNU Lesser General
|
|
||||||
Public License instead of this License. But first, please read
|
|
||||||
<http://www.gnu.org/philosophy/why-not-lgpl.html>.
|
|
||||||
@ -1,34 +0,0 @@
|
|||||||
# Use gfortran unless already defined
|
|
||||||
F90 ?= ifort
|
|
||||||
|
|
||||||
ifeq ($(F90), gfortran)
|
|
||||||
FFLAGS ?= -O2 -g -std=f2008 -Wall -Wextra
|
|
||||||
else ifeq ($(F90), ifort)
|
|
||||||
FFLAGS := -O2 -stand f08 -warn all
|
|
||||||
endif
|
|
||||||
|
|
||||||
OBJS := m_config.o
|
|
||||||
LIB := libconfig_fortran.a
|
|
||||||
EXAMPLES := example_1 example_2
|
|
||||||
|
|
||||||
.PHONY: all test clean
|
|
||||||
|
|
||||||
all: $(LIB) $(EXAMPLES)
|
|
||||||
|
|
||||||
$(LIB): $(OBJS)
|
|
||||||
$(RM) $@
|
|
||||||
$(AR) rcs $@ $^
|
|
||||||
|
|
||||||
clean:
|
|
||||||
$(RM) $(EXAMPLES) m_config.o m_config.mod $(LIB)
|
|
||||||
|
|
||||||
# Dependency information
|
|
||||||
$(EXAMPLES): m_config.o
|
|
||||||
|
|
||||||
# How to get .o object files from .f90 source files
|
|
||||||
%.o: %.f90
|
|
||||||
$(F90) -c -o $@ $< $(FFLAGS)
|
|
||||||
|
|
||||||
# How to get executables from .o object files
|
|
||||||
%: %.o
|
|
||||||
$(F90) -o $@ $^ $(FFLAGS)
|
|
||||||
@ -1,164 +0,0 @@
|
|||||||
# config_fortran
|
|
||||||
|
|
||||||
A configuration file parser for Fortran. The intended usage is as follows:
|
|
||||||
|
|
||||||
1. You create your configuration variables, by providing a default value and
|
|
||||||
a description.
|
|
||||||
2. You read in a text file in which new values are specified for (some of) the
|
|
||||||
variables.
|
|
||||||
3. You use the updated values in your program, so that there is no need to recompile.
|
|
||||||
|
|
||||||
Steps 1 and 2 can also be reversed, so that you read in the configuration files
|
|
||||||
before specifying the variables. Variables can be of type integer, real,
|
|
||||||
logical/bool, or string, and they can also be an array of such types.
|
|
||||||
|
|
||||||
## Example
|
|
||||||
|
|
||||||
Suppose you want to use a grid of size `n_grid`, then you could do:
|
|
||||||
|
|
||||||
integer :: n_grid
|
|
||||||
type(CFG_t) :: my_cfg
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "grid_size", 1024, "Size of the grid")
|
|
||||||
call CFG_read_file(my_cfg, "my_input_file.txt")
|
|
||||||
call CFG_get(my_cfg, "grid_size", n_grid)
|
|
||||||
|
|
||||||
Here, the default grid size will be 1024. If the file `my_input_file.txt` contains a line
|
|
||||||
|
|
||||||
grid_size = 512
|
|
||||||
|
|
||||||
the actual grid size used in your program will be 512. It is also possible to
|
|
||||||
read the file first, and to combine the `add` and the `get`:
|
|
||||||
|
|
||||||
integer :: n_grid = 1024
|
|
||||||
type(CFG_t) :: my_cfg
|
|
||||||
|
|
||||||
call CFG_read_file(my_cfg, "my_input_file.txt")
|
|
||||||
call CFG_add_get(my_cfg, "grid_size", n_grid, "Size of the grid")
|
|
||||||
|
|
||||||
When parsing the input file, the variable `n_grid` will be stored as plain text,
|
|
||||||
since its type is not yet known. The call `CFG_add_get` converts it to the right
|
|
||||||
type. The files `example_1.f90` and `example_2.f90` provide further usage
|
|
||||||
examples.
|
|
||||||
|
|
||||||
The current configuration can be stored in a file with `CFG_write`, which can
|
|
||||||
then be used as input again. It is also possible to write markdown files with
|
|
||||||
`CFG_write_markdown`. Writing to the special file name `"stdout"` causes the
|
|
||||||
configuration to be printed to the screen. By specifying the optional argument
|
|
||||||
`hide_unused=.true.`, only the variables whose value was used through a
|
|
||||||
`CFG_get` (or `CFG_add_get`) are included.
|
|
||||||
|
|
||||||
## Command line arguments
|
|
||||||
|
|
||||||
A routine `CFG_update_from_arguments` is included, which parses command line arguments. Currently, two types of arguments are supported, as shown in the examples below.
|
|
||||||
|
|
||||||
# Read in two configuration files
|
|
||||||
./my_program config_1.cfg config_2.cfg
|
|
||||||
|
|
||||||
# Read in two variables
|
|
||||||
./my_program -var_1=value -var_2=value
|
|
||||||
|
|
||||||
# Read in an array of variables
|
|
||||||
./my_program -var_2='value value'
|
|
||||||
|
|
||||||
# Mix the above options
|
|
||||||
./my_program config_1.cfg config_2.cfg -var_1=value -var_2=value
|
|
||||||
|
|
||||||
Note that variable specifications should be preceded by a dash (`-`).
|
|
||||||
|
|
||||||
## Configuration file syntax
|
|
||||||
|
|
||||||
There are different types of lines:
|
|
||||||
|
|
||||||
1. Blank lines, or lines only containing a comment (`# ...` or `; ...`), which are ignored.
|
|
||||||
2. Lines indicating the start of a category: `[category_name]`
|
|
||||||
3. Lines with an `=`-sign. If they are part of a user-defined category, they
|
|
||||||
should start with an indent.
|
|
||||||
4. Lines with a `+=` sign. For a scalar string variable, this will append to the
|
|
||||||
string. On an array, this will append an element to the array. On other types
|
|
||||||
of variables, this operation gives an error.
|
|
||||||
|
|
||||||
An example of a configuration file is shown below
|
|
||||||
|
|
||||||
age = 29
|
|
||||||
name = John
|
|
||||||
|
|
||||||
[weather]
|
|
||||||
temperature = 25.2
|
|
||||||
humidity = 23.5
|
|
||||||
|
|
||||||
happy = .true.
|
|
||||||
|
|
||||||
weather%temperature = 23.9
|
|
||||||
|
|
||||||
Note that `temperature` and `humidity` are indented, and that `happy` is not,
|
|
||||||
which means that `happy` is not part of weather (it is in the default unnamed
|
|
||||||
category). At least two spaces or a tab counts as indentation. Outside an indented
|
|
||||||
`[weather]` group, you can directly refer to its members by using e.g.
|
|
||||||
`weather%temperature`, as is done on the last line. To place variables in a
|
|
||||||
category, you add them like this:
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "weather%temperature", 25.0_dp, "The temperature")
|
|
||||||
|
|
||||||
Variables can also be arrays:
|
|
||||||
|
|
||||||
name_of_variable = value1 [value2 value3 ...] # Optional comment
|
|
||||||
|
|
||||||
The extra values `[value2 value3 ...]` are omitted for a scalar variable. You
|
|
||||||
can create variables of varying array size, by specifying `dynamic_size=.true.`
|
|
||||||
when creating a config variable:
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "numbers", [1, 2], "Comment", dynamic_size=.true.)
|
|
||||||
|
|
||||||
## Methods
|
|
||||||
|
|
||||||
* `CFG_add`: Add a variable to the configuration
|
|
||||||
* `CFG_get`: Get the value of a variable
|
|
||||||
* `CFG_add_get`: First `CFG_add`, then `CFG_get`
|
|
||||||
* `CFG_check`: Check whether all variables read from files have been defined.
|
|
||||||
This is automatically performed on `CFG_write` and `CFG_write_markdown`.
|
|
||||||
* `CFG_get_size`: Get the array size of a variable
|
|
||||||
* `CFG_get_type`: Get the type of a variable
|
|
||||||
* `CFG_sort`: Sort the configuration (for faster lookup when there are many variables)
|
|
||||||
* `CFG_write`: Write the configuration to a standard text/config file, which can
|
|
||||||
be read in again. By default, only the variables that were used are printed.
|
|
||||||
* `CFG_write_markdown`: Write the configuration to a file in markdown format
|
|
||||||
* `CFG_read_file`: Read in a configuration file
|
|
||||||
* `CFG_update_from_arguments`: Read in the program's arguments as configuration files.
|
|
||||||
* `CFG_clear`: Clear config for reuse
|
|
||||||
|
|
||||||
## Requirements
|
|
||||||
|
|
||||||
A modern Fortran compiler that supports Fortran 2008. The included `Makefile`
|
|
||||||
was written for `gfortran` (the default) and `ifort`, which you can enable by
|
|
||||||
typing `make F90=ifort`.
|
|
||||||
|
|
||||||
## Comparison to Fortran namelists
|
|
||||||
|
|
||||||
Benefits of config_fortran:
|
|
||||||
|
|
||||||
* You can read in (1D) arrays of unknown size
|
|
||||||
* Settings have documentation, and you can write "documented" output in text or markdown format
|
|
||||||
* If you don't want to use global variables, you have to open and read namelists in each module that requires parameters. I think it's nicer to read in a config_fortran type object once and pass that to the modules
|
|
||||||
* You can spread out settings over multiple files, which is convenient for setting up parameter studies (this can be done with namelists, but it's not trivial)
|
|
||||||
* Flexibility: although namelist implementations slightly differ, you cannot change them like you can config_fortran. Config_fortran for example allows to write only those settings that have been requested in a program.
|
|
||||||
|
|
||||||
Benefits of namelist format:
|
|
||||||
|
|
||||||
* More standard, although not completely the same for different vendors/versions yet
|
|
||||||
* Support for array(3) = ... syntax
|
|
||||||
* Support for array = 10*'dummy' syntax
|
|
||||||
|
|
||||||
(*Of course, points 2 & 3 could easily be implemented in config_fortran*)
|
|
||||||
|
|
||||||
## Alternatives
|
|
||||||
|
|
||||||
* [libconfig](http://www.hyperrealm.com/libconfig/) (C/C++)
|
|
||||||
* [config4*](http://www.config4star.org/) (C/C++)
|
|
||||||
* [KRACKEN](http://www.urbanjost.altervista.org/LIBRARY/libCLI/arguments/src2015/krackenhelp.html) (Fortran argument parser)
|
|
||||||
* [FLAP](https://github.com/szaghi/FLAP) (Fortran 2003+ argument parser)
|
|
||||||
* [FiNeR](https://github.com/szaghi/FiNeR) (Fortran 2003+ config file parser)
|
|
||||||
|
|
||||||
## TODO
|
|
||||||
|
|
||||||
* Write tests
|
|
||||||
@ -1,14 +0,0 @@
|
|||||||
12
|
|
||||||
benzene example
|
|
||||||
C 0.00000 1.40272 0.00000
|
|
||||||
H 0.00000 2.49029 0.00000
|
|
||||||
C -1.21479 0.70136 0.00000
|
|
||||||
H -2.15666 1.24515 0.00000
|
|
||||||
C -1.21479 -0.70136 0.00000
|
|
||||||
H -2.15666 -1.24515 0.00000
|
|
||||||
C 0.00000 -1.40272 0.00000
|
|
||||||
H 0.00000 -2.49029 0.00000
|
|
||||||
C 1.21479 -0.70136 0.00000
|
|
||||||
H 2.15666 -1.24515 0.00000
|
|
||||||
C 1.21479 0.70136 0.00000
|
|
||||||
H 2.15666 1.24515 0.00000
|
|
||||||
@ -1,138 +0,0 @@
|
|||||||
program test_m_config
|
|
||||||
use m_config
|
|
||||||
|
|
||||||
integer, parameter :: dp = kind(0.0d0)
|
|
||||||
type(CFG_t) :: my_cfg
|
|
||||||
|
|
||||||
! Some dummy variables
|
|
||||||
real(dp), allocatable :: trial_energy(:)
|
|
||||||
integer :: n_reals
|
|
||||||
character(len=20) :: fmt_string
|
|
||||||
|
|
||||||
character(len=20) :: sections
|
|
||||||
logical :: optimize_wavefunction, optimize_ci
|
|
||||||
logical :: optimize_jastrow, optimize_orbitals
|
|
||||||
|
|
||||||
! general block
|
|
||||||
character(len=100) :: title, filename, molecule
|
|
||||||
character(len=50) :: output_directory
|
|
||||||
character(len=50) :: pool
|
|
||||||
character(len=50) :: basis
|
|
||||||
character(len=50) :: pseudo
|
|
||||||
|
|
||||||
! mixed block
|
|
||||||
|
|
||||||
character(len=20) :: unit
|
|
||||||
integer :: maximum_iterations
|
|
||||||
logical :: restart_vmc
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
! title and external files
|
|
||||||
call CFG_add(my_cfg, "title", "this/is/a/filename", &
|
|
||||||
"A string containing a filename")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "filename", "this/is/a/filename", &
|
|
||||||
"A string containing a filename")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "molecule", "h2o.xyz", &
|
|
||||||
"Molecule's coordinates in xyz file format")
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
! General block
|
|
||||||
call CFG_add(my_cfg, "general%output_directory", "./", &
|
|
||||||
"output directory")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "general%pool", "./pool", &
|
|
||||||
"a pool directory containing required files")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "general%basis", "./pool/basis", &
|
|
||||||
"a basis file with its location")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "general%pseudo", "./pool/pseudo", &
|
|
||||||
"a pseudopotential file with its location")
|
|
||||||
|
|
||||||
|
|
||||||
! a block containing mixed data
|
|
||||||
call CFG_add(my_cfg, "mixed%unit", "eV", &
|
|
||||||
"Energy unit")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "mixed%maximum_iterations", 250, &
|
|
||||||
"Maximum iterations")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "mixed%trial_energy", (/13.37_dp, 13.40_dp, 13.80_dp , 14.00_dp /), &
|
|
||||||
"Trial energies", dynamic_size=.true.)
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "mixed%restart_vmc", .true., &
|
|
||||||
"Restart VMC ? ")
|
|
||||||
|
|
||||||
|
|
||||||
! optimization block logical
|
|
||||||
call CFG_add(my_cfg, "optimization_flags%optimize_wavefunction", .false., &
|
|
||||||
"optimize wavefunctions")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "optimization_flags%optimize_ci", .false., &
|
|
||||||
"optimize ci")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "optimization_flags%optimize_orbitals", .false., &
|
|
||||||
"optimize orbitals")
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "optimization_flags%optimize_jastrow", .false., &
|
|
||||||
"optimize jastrow")
|
|
||||||
|
|
||||||
|
|
||||||
! Sort the configuration (this can speed up looking for variables, but only if
|
|
||||||
! you have a sufficiently large number of them)
|
|
||||||
call CFG_sort(my_cfg)
|
|
||||||
|
|
||||||
|
|
||||||
print *, "Reading in example_1_input.cfg"
|
|
||||||
call CFG_read_file(my_cfg, "example_1_input.cfg") ! Update values with file
|
|
||||||
|
|
||||||
print *, "----------------------------------------"
|
|
||||||
|
|
||||||
print *, "----------------------------------------"
|
|
||||||
print *, "The code below demonstrates how to get values: "
|
|
||||||
print *, "----------------------------------------"
|
|
||||||
print *, ""
|
|
||||||
! Ravindra added stuff
|
|
||||||
|
|
||||||
! title and external files
|
|
||||||
call CFG_get(my_cfg, "title", title)
|
|
||||||
call CFG_get(my_cfg, "filename", filename)
|
|
||||||
call CFG_get(my_cfg, "molecule", molecule)
|
|
||||||
|
|
||||||
|
|
||||||
call CFG_get(my_cfg, "general%output_directory", output_directory)
|
|
||||||
call CFG_get(my_cfg, "general%pool", pool)
|
|
||||||
call CFG_get(my_cfg, "general%basis", basis)
|
|
||||||
call CFG_get(my_cfg, "general%pseudo", pseudo)
|
|
||||||
|
|
||||||
|
|
||||||
call CFG_get(my_cfg, "mixed%unit", unit)
|
|
||||||
call CFG_get(my_cfg, "mixed%maximum_iterations", maximum_iterations)
|
|
||||||
call CFG_get(my_cfg, "mixed%restart_vmc", restart_vmc)
|
|
||||||
|
|
||||||
call CFG_get_size(my_cfg, "mixed%trial_energy", n_reals)
|
|
||||||
! Generate format string for trial energy values
|
|
||||||
write(fmt_string, "(A,I0,A)") "(A25,", n_reals, "F10.5)"
|
|
||||||
|
|
||||||
allocate(trial_energy(n_reals))
|
|
||||||
call CFG_get(my_cfg, "mixed%trial_energy", trial_energy)
|
|
||||||
! write(*, fmt_string) "Trial Energies ", trial_energy
|
|
||||||
deallocate(trial_energy)
|
|
||||||
|
|
||||||
|
|
||||||
call CFG_get(my_cfg, "optimization_flags%optimize_wavefunction", optimize_wavefunction)
|
|
||||||
call CFG_get(my_cfg, "optimization_flags%optimize_ci", optimize_ci)
|
|
||||||
call CFG_get(my_cfg, "optimization_flags%optimize_orbitals", optimize_orbitals)
|
|
||||||
call CFG_get(my_cfg, "optimization_flags%optimize_jastrow", optimize_jastrow)
|
|
||||||
|
|
||||||
|
|
||||||
! final printing part
|
|
||||||
call CFG_write(my_cfg, "stdout") ! Write to stdout
|
|
||||||
call CFG_write(my_cfg, "example_1_output.cfg") ! Write to file
|
|
||||||
call CFG_write_markdown(my_cfg, "example_1_output.md") ! Write markdown file
|
|
||||||
|
|
||||||
end program test_m_config
|
|
||||||
@ -1,31 +0,0 @@
|
|||||||
|
|
||||||
# Quotation marks for strings are optional
|
|
||||||
|
|
||||||
title = "A sample champ input file specification in config format"
|
|
||||||
|
|
||||||
[general]
|
|
||||||
output_directory = "./"
|
|
||||||
pool = ./pool
|
|
||||||
basis = ./pool/BFD-T-normf0
|
|
||||||
pseudo = "./pool/BFD"
|
|
||||||
|
|
||||||
[mixed]
|
|
||||||
# energy units
|
|
||||||
unit = "Ha"
|
|
||||||
maximum_iterations = 1000 # max_iter
|
|
||||||
trial_energy = 12.0 12.4 12.6 12.8 13.0 # a range can be specified
|
|
||||||
restart_vmc = true # .true. T true TRUE
|
|
||||||
|
|
||||||
|
|
||||||
# A string containing a filename:
|
|
||||||
filename = 'another_file'
|
|
||||||
|
|
||||||
# load molecular coordinates using special keyword molecule
|
|
||||||
molecule = benzene.xyz
|
|
||||||
|
|
||||||
|
|
||||||
[optimization_flags]
|
|
||||||
optimize_wavefunction = F # Comments after the keywords allowed
|
|
||||||
optimize_ci = true
|
|
||||||
optimize_orbitals = .true.
|
|
||||||
optimize_jastrow = true
|
|
||||||
@ -1,48 +0,0 @@
|
|||||||
# A string containing a filename:
|
|
||||||
filename = 'another_file'
|
|
||||||
|
|
||||||
[general]
|
|
||||||
# a basis file with its location:
|
|
||||||
basis = './pool/BFD-T-normf0'
|
|
||||||
|
|
||||||
# output directory:
|
|
||||||
output_directory = './'
|
|
||||||
|
|
||||||
# a pool directory containing required files:
|
|
||||||
pool = './pool'
|
|
||||||
|
|
||||||
# a pseudopotential file with its location:
|
|
||||||
pseudo = './pool/BFD'
|
|
||||||
|
|
||||||
[mixed]
|
|
||||||
# Maximum iterations:
|
|
||||||
maximum_iterations = 1000
|
|
||||||
|
|
||||||
# Restart VMC ?:
|
|
||||||
restart_vmc = T
|
|
||||||
|
|
||||||
# Trial energies:
|
|
||||||
trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000
|
|
||||||
|
|
||||||
# Energy unit:
|
|
||||||
unit = 'Ha'
|
|
||||||
|
|
||||||
# Molecule's coordinates in xyz file format:
|
|
||||||
molecule = 'benzene.xyz'
|
|
||||||
|
|
||||||
[optimization_flags]
|
|
||||||
# optimize ci:
|
|
||||||
optimize_ci = T
|
|
||||||
|
|
||||||
# optimize jastrow:
|
|
||||||
optimize_jastrow = T
|
|
||||||
|
|
||||||
# optimize orbitals:
|
|
||||||
optimize_orbitals = T
|
|
||||||
|
|
||||||
# optimize wavefunctions:
|
|
||||||
optimize_wavefunction = F
|
|
||||||
|
|
||||||
# A string containing a filename:
|
|
||||||
title = 'A sample champ input file specification in config format'
|
|
||||||
|
|
||||||
@ -1,74 +0,0 @@
|
|||||||
# Configuration file (markdown format)
|
|
||||||
|
|
||||||
## No category
|
|
||||||
|
|
||||||
* A string containing a filename
|
|
||||||
|
|
||||||
filename = 'another_file'
|
|
||||||
|
|
||||||
## general
|
|
||||||
|
|
||||||
* a basis file with its location
|
|
||||||
|
|
||||||
basis = './pool/BFD-T-normf0'
|
|
||||||
|
|
||||||
* output directory
|
|
||||||
|
|
||||||
output_directory = './'
|
|
||||||
|
|
||||||
* a pool directory containing required files
|
|
||||||
|
|
||||||
pool = './pool'
|
|
||||||
|
|
||||||
* a pseudopotential file with its location
|
|
||||||
|
|
||||||
pseudo = './pool/BFD'
|
|
||||||
|
|
||||||
## mixed
|
|
||||||
|
|
||||||
* Maximum iterations
|
|
||||||
|
|
||||||
maximum_iterations = 1000
|
|
||||||
|
|
||||||
* Restart VMC ?
|
|
||||||
|
|
||||||
restart_vmc = T
|
|
||||||
|
|
||||||
* Trial energies
|
|
||||||
|
|
||||||
trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000
|
|
||||||
|
|
||||||
* Energy unit
|
|
||||||
|
|
||||||
unit = 'Ha'
|
|
||||||
|
|
||||||
## No category
|
|
||||||
|
|
||||||
* Molecule's coordinates in xyz file format
|
|
||||||
|
|
||||||
molecule = 'benzene.xyz'
|
|
||||||
|
|
||||||
## optimization_flags
|
|
||||||
|
|
||||||
* optimize ci
|
|
||||||
|
|
||||||
optimize_ci = T
|
|
||||||
|
|
||||||
* optimize jastrow
|
|
||||||
|
|
||||||
optimize_jastrow = T
|
|
||||||
|
|
||||||
* optimize orbitals
|
|
||||||
|
|
||||||
optimize_orbitals = T
|
|
||||||
|
|
||||||
* optimize wavefunctions
|
|
||||||
|
|
||||||
optimize_wavefunction = F
|
|
||||||
|
|
||||||
## No category
|
|
||||||
|
|
||||||
* A string containing a filename
|
|
||||||
|
|
||||||
title = 'A sample champ input file specification in config format'
|
|
||||||
|
|
||||||
@ -1,39 +0,0 @@
|
|||||||
program test_m_config2
|
|
||||||
use m_config
|
|
||||||
|
|
||||||
integer, parameter :: dp = kind(0.0d0)
|
|
||||||
type(CFG_t) :: my_cfg
|
|
||||||
|
|
||||||
! Some dummy variables
|
|
||||||
integer :: my_int
|
|
||||||
|
|
||||||
print *, "Testing m_config.f90 (test 2)"
|
|
||||||
print *, "This program reads its arguments as configuration files"
|
|
||||||
print *, "Try running it like this:"
|
|
||||||
print *, "./example_2"
|
|
||||||
print *, "./example_2 example_2_input.cfg -array%int='13 37'"
|
|
||||||
print *, ""
|
|
||||||
|
|
||||||
call CFG_update_from_arguments(my_cfg)
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "scalar%real", 1.0_dp, "my_real")
|
|
||||||
call CFG_add(my_cfg, "scalar%logic", .true., "my_logic")
|
|
||||||
|
|
||||||
print *, "Using CFG_add_get you can immediately get the value"
|
|
||||||
print *, "that previously has been read in, for example:"
|
|
||||||
my_int = 5
|
|
||||||
call CFG_add_get(my_cfg, "scalar%int", my_int, "my_int")
|
|
||||||
print *, "scalar%int: ", my_int
|
|
||||||
print *, ""
|
|
||||||
|
|
||||||
call CFG_add(my_cfg, "scalar%string", "a string", "my_string")
|
|
||||||
call CFG_add(my_cfg, "array%real", [1.0_dp, 2.0_dp], "my_reals", dynamic_size=.true.)
|
|
||||||
call CFG_add(my_cfg, "array%logic", [.true., .true.], "my_logics", dynamic_size=.true.)
|
|
||||||
call CFG_add(my_cfg, "array%int", [1, 2], "my_ints", dynamic_size=.true.)
|
|
||||||
call CFG_add(my_cfg, "array%string", ["A", "B"], "my_strings", dynamic_size=.true.)
|
|
||||||
|
|
||||||
call CFG_write(my_cfg, "stdout", custom_first=.true.) ! Write to screen
|
|
||||||
call CFG_write(my_cfg, "example_2_output.cfg") ! Write to file
|
|
||||||
call CFG_write_markdown(my_cfg, "example_2_output.md") ! Write markdown file
|
|
||||||
|
|
||||||
end program test_m_config2
|
|
||||||
@ -1,25 +0,0 @@
|
|||||||
[array]
|
|
||||||
# my_string_array:
|
|
||||||
string = 'hello' 'you'
|
|
||||||
|
|
||||||
# my_int_array:
|
|
||||||
int = 5 6
|
|
||||||
|
|
||||||
# my_logic_array:
|
|
||||||
logic = f f
|
|
||||||
|
|
||||||
# my_real_array:
|
|
||||||
real = 5. 6.
|
|
||||||
|
|
||||||
[scalar]
|
|
||||||
# my_string:
|
|
||||||
string = 'book'
|
|
||||||
|
|
||||||
# my_int:
|
|
||||||
int = 2
|
|
||||||
|
|
||||||
# my_logic:
|
|
||||||
logic = F
|
|
||||||
|
|
||||||
# my_real:
|
|
||||||
real = 2.
|
|
||||||
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user