A Modern Fortran-based Parser

Get the code

The parser uses a modified libfdf library. This is included in this repository as a submodule. To clone the entire project, do

git clone --recurse-submodules https://github.com/TREX-CoE/iof08.git

Compilation

The project contains two directories (a) modified-libfdf and (b) parser.

• Compile and install the modified-libfdf using the following set of commands
  • ./configure --prefix=/usr/local FC=ifort CC=icc
  • make
  • sudo make install
  • make check

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
 C    0.00000    1.40272  0
 H    0.00000    2.49029  0
 C   -1.21479    0.70136  0
 H   -2.15666    1.24515  0
 C   -1.21479   -0.70136  0
 H   -2.15666   -1.24515  0
 C    0.00000   -1.40272  0
 H    0.00000   -2.49029  0
 C    1.21479   -0.70136  0
 H    2.15666   -1.24515  0
 C    1.21479    0.70136  0
 H    2.15666    1.24515  0
%endblock

• Read molecular coordinates from an external .xyz file using

%block molecule < caffeine.xyz

• Group certain keywords using the %module construct

%module DMC
    tau     =   0.04
    etrial  = -15 Ha
%endmodule

• Logical variables accept true, TRUE, T, 1, .true. as valid keywords for true optimize_wavefunction true

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