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2.8 KiB
2.8 KiB
Documentation for using the modern fortran parser
Get the code
The parser uses a modified libfdf library. This is included in this repository as a submodule. To clone the project, do
git clone --recurse-submodules https://github.com/TREX-CoE/iof08.git
Compilation
Integrate parser in your code
Features of the parser (including inheritance from libfdf)
- Include another input file for parser to read using:
%include global.inp
- Include a data file for parser to read using:
load label filename
Here, depending upon the label, parser will provide the filename. For example,
load basis cc-pvtz.gbs
- Read molecular coordinates directly from the input file using
%block molecule
12
#benzene comment
0.00000 1.40272 0
C 0.00000 2.49029 0
H 1.21479 0.70136 0
C -2.15666 1.24515 0
H -1.21479 -0.70136 0
C -2.15666 -1.24515 0
H -0.00000 -1.40272 0
C 0.00000 -2.49029 0
H 1.21479 -0.70136 0
C 2.15666 -1.24515 0
H 1.21479 0.70136 0
C 2.15666 1.24515 0
H %endblock
- Read molecular coordinates from an external .xyz file using
%block molecule < caffeine.xyz
- Group certain keywords using the %module construct
%module DMC
0.04
tau = 15 Ha
etrial = -%endmodule
- Logical variables accept true, TRUE, T, 1, .true. as valid keywords
for true
optimize_wavefunction true
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![alt text](/TREX/fparser/media/commit/69496b3bb6b7b5fbd4c7af6870f65bbc987ac60e/parser/image.jpg)
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{
"firstName": "John",
"lastName": "Smith",
"age": 25
}
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This is the footnote.↩︎