The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems. The code is a sister code of the homonymous program originally developed by Cyrus Umrigar and Claudia Filippi of which it retains the accelerated Metropolis method and the efficient diffusion Monte Carlo algorithms.
The European branch of the code is currently developed by Claudia Filippi and Saverio Moroni, with significant contributions by Claudio Amovilli and other collaborators.
CHAMP has three basic capabilities:
- Metropolis or variational Monte Carlo (VMC)
- Diffusion Monte Carlo (DMC)
- Optimization of many-body wave functions by energy minimization (VMC) for ground and excited states
Noteworthy features of CHAMP are:
- Efficient wave function optimization also in a state-average fashion for multiple states of the same symmetry (VMC)
- Efficient computation of analytical interatomic forces (VMC)
- Compact formulation for a fast evaluation of multi-determinant expansions and their derivatives (VMC and DMC)
- Multiscale VMC and DMC calculations in classical point charges (MM), polarizable continuum model (PCM), and polarizable force fields (MMpol)
NOTE
You should neither obtain this program from any other source nor should you distribute it or any portion thereof to any person, including people in the same research group.
It is expected that users of the programs will do so in collaboration with one of the principal authors. This serves to ensure both that the programs are used correctly and that the principal authors get adequate scientific credit for the time invested in developing the programs.
Usual disclaimer
The authors make no claims about the correctness of the program suite and people who use it do so at their own risk.
CHAMP relies on various other program packages:
-
Parser: An easy-to-use and easy-to-extend keyword-value pair based input file parser written in Fortran 2008. This parser uses a heavily modified libFDF library and is written by Ravindra Shinde. It can parse keyword-value pairs, blocks of data, and general variables with different physical units in an order-independent manner. Our implementation can handle multiple data types and file formats. The parser is kept as a library in the code, however, it can be easily adapted by any other Fortran-based code.
-
GAMESS: For finite systems the starting wavefunction is obtained from the quantum chemistry program GAMESS, written by Mike Schmidt and collaborators at Iowa State University.
-
GAMESS_Interface: The wavefunction produced by GAMESS has to be cast in a form suitable for input to CHAMP. This is a lot more work than first meets the eye. We provide a python package inside the CHAMP's tool directory to extract all the necessary information needed from a GAMESS calculation. The tool can also extract information from a TREXIO file in the hdf5 file format. This utility is written by Ravindra Shinde.
-
MOLCAS_Interface: A python package qc2champ can be used to convert a MOLCAS or an openMOLCAS calculation into the input files needed by CHAMP. This package is written by Ravindra Shinde. An independent version of the convertor script was added thanks to Csaba Daday and Monika Dash.
- cmake >= 3.17
- gfortran/gcc >= 9.3.0 or Intel Fortran 2020 onwards
- BLAS/LAPACK or Intel MKL
- openMPI >= 3.0 or Intel MPI
- [Optional] TREXIO library >= 2.0.0
- [Optional] QMCkl library >= 0.2.1
- [Optional] doxygen (for documentation)
To install Champ using cmake you need to run the following commands:
cmake -H. -Bbuild
cmake --build build -- -j4
The first command is only required to set up the build directory and needs to be
executed only once. Compared to the previous Makefiles the dependencies for the
include files (e.g include/vmc.h) are correctly setup and no --clean-first is
required.
To select a given compiler, you can type:
cmake -H. -Bbuild -D CMAKE_Fortran_COMPILER=mpif90
To use LAPACK and BLAS installed locally, include the path to the libraries:
cmake -H. -Bbuild -D CMAKE_Fortran_COMPILER=mpif90 -D BLAS_blas_LIBRARY=/home/user/lib/BLAS/blas_LINUX.a -D LAPACK_lapack_LIBRARY=/home/user/lib/LAPACK/liblapack.a
To enable/disable vectorization based on the architecture:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpif90 -DVECTORIZED=yes/no/autoTo compile only e.g. VMC serial:
cmake --build build --target vmc.mov1
Clean and build:
cmake --build build --clean-first
Compared to the previous Makefiles the dependencies for the include files
(e.g include/vmc.h) are correctly setup and no --clean-first is required. ##
Here are a couple of recipes for commonly used computing facilities, which can be easily adapted.
- Snellius (snellius.surfa.nl):
-
To compile the code, first load the required modules:
module purge module load 2021 module load git module load CMake/3.20.1-GCCcore-10.3.0 module load intel-compilers/2021.2.0 module load imkl/2021.2.0-iimpi-2021a module load impi/2021.2.0-intel-compilers-2021.2.0
then set-up the build:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort
and finally build:
cmake --build build -j8 --clean-first
-
To run the code, you need to submit a job to the queue system:
sbatch job.cmd
where
job.cmdis a SLURM script that looks like this:#!/bin/bash #!/bin/bash #SBATCH -t 0-12:00:00 # time in (day-hours:min:sec) #SBATCH -N 1 # number of nodes #SBATCH -n 128 # number of cores #SBATCH --ntasks-per-node 128 # tasks per node #SBATCH -J 1-128-AMD # name of the job #SBATCH -o vmc.%j.out # std output file name for slurm #SBATCH -e vmc.%j.err # std error file name for slurm #SBATCH --exclusive # specific requirements about node #SBATCH --partition thin # partition (queue) # module purge module load 2021 module load imkl/2021.2.0-iimpi-2021a module load CMake/3.20.1-GCCcore-10.3.0 # export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi2.so cd $PWD srun champ/bin/vmc.mov1 -i input.inp -o output.out -e error
-
- CCPGate:
-
To build with mpiifort, load the required modules of the Intel Compiler and MPI:
module load compiler module load compiler-rt module load mkl module load mpi module load trexio/2.3.0-intel # Optional module load python3 # Optional
Setup the build:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -
To enable TREXIO library:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DENABLE_TREXIO=ON -
To disable vectorization of the code:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DVECTORIZED=no -
To run the code with Intel Compilers and MPI:
mpirun -np 24 champ/bin/vmc.mov1 -i input.inp -o output.out -e error
-
To build with gfortran:
Setup the build:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=/usr/bin/mpif90which will use LAPACK & BLAS from the Ubuntu repository. (Cmake should find them already if none of the Intel MKL variables are set.) Combining gfortran with the Intel MKL is possible but requires special care to work with the compiler flag
-mcmodel=large. -
To run the code:
mpirun -s all -np "n process" -machinefile "machinefile"
-
- Ubuntu desktop:
- Ubuntu 20:
Install the required packages:
Set-up the build:
sudo apt install gfortran openmpi-bin libopenmpi-dev gawk libblacs-mpi-dev liblapack-devBuild:cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpifortTo run in parallel:cmake --build build -- -j2mpirun --stdin all -n 2 path_to_CHAMP/bin/vmc.mov1 < vmc.inp > vmc.out - Ubuntu 18: Install the dependencies using conda instead of apt
- WSL: The code also compiles on WSL.
- Ubuntu 20:
Install the required packages:
CHAMP developer documentation can be generated using Doxygen tool. To install the package, we advise to follow the instructions at the Doxygen web page: http://www.doxygen.nl/download.html.
The Doxyfile file provided in CHAMP docs directory contains all the settings needed to generate the documentation. Once Doxygen is installed, at the docs folder of CHAMP simply run:
doxygen Doxyfile
Then two folders will be created, /docs/developers/html and ./docs/developers/latex, containing the documentation about modules, subroutines and functions in both html and latex formats.
CHAMP needs following input files to describe a system
- Geometry
- ECP / Pseudopotentials
- Basis Set (Radial Grid files)
- Basis pointers
- MO coefficients
- Determinants and/or CSF files
- Molecular orbital symmetries (Optional)
- Molecular orbital eigenvalues (Optional)
- Jastrow parameters file
- Jastrow derivative parameters file (Optional)
CHAMP input file itself has a modular structure. For example,
1. general
2. electrons
3. blocking_vmc
4. blocking_dmc
5. optwf
6. ...
We can use trexio file (in hdf5 or text backend format) to specify all the inputs (except Jastrow and Jastrow derivatives)
A sample input file would look like:
%module general
title 'VMC Calculation for a molecule'
pool './pool/'
mode 'vmc'
seed 1138139413245321
ipr -1
%endmodule
load trexio molecule.hdf5
load determinants determinants.det
load jastrow jastrow.jas
%module electrons
nup 20
nelec 40
%endmodule
%module blocking_vmc
vmc_nstep 20
vmc_nblk 100000
vmc_nblkeq 1
vmc_nconf_new 0
%endmoduleMake sure that the recent version of trexio_tools has been installed.
pip install trexio_toolsThis will provide trexio executable in the path. Use the following command to generate a trexio file.
trexio convert-from --type gamess --input gamess_output.out --motype "RHF" victor.hdf5 --back_end=HDF5Allowed values of MOtype are 'RHF', 'ROHF', 'MCSCF', 'NATURAL', 'GUGA' ...
NOTE : Use
trexio --helpfor a verbose list of options.
The trexio file can be converted into several text files to be used with CHAMP. The python converter is provided in the CHAMP's repository in the champ/tools/trex_tools folder.
A sample script is given below:
python3 /home/user/champ/tools/trex_tools/trex2champ.py \
--trex "COH2_GS.trexio" \
--backend "HDF5" \
--basis_prefix "BFD-aug-cc-pVDZ" \
--lcao \
--ecp \
--sym \
--geom \
--basis \
--detNOTE : Use
python3 trex2champ.py --helpfor a verbose list of options.
Molecular coordinates can be provided directly in the vmc or dmc input files using the %block structure of the parser.
The following are the valid examples
%block molecule
10
# molecular complex (Symbol, X,Y,Z in Bohr)
Si -0.59659972 0.06162019 0.21100680
S -2.60025162 -2.54807062 -2.52884266
S 2.14594449 2.17606672 -2.44253887
S 1.75703132 -2.78062975 2.53564756
S -1.40663455 3.06742023 3.14712509
H -3.50597461 0.49044059 0.39864337
H 0.96753971 3.57914102 3.86259992
H -0.57825615 -3.70197321 -3.52433897
H 0.37416575 3.66039924 -3.47898554
H -0.21164931 -3.70953211 3.82669513
%endblock%block molecule
10
# molecular complex (Symbol, X,Y,Z in Bohr, Zvalence)
Si -0.59659972 0.06162019 0.21100680 4.0
S -2.60025162 -2.54807062 -2.52884266 6.0
S 2.14594449 2.17606672 -2.44253887 6.0
S 1.75703132 -2.78062975 2.53564756 6.0
S -1.40663455 3.06742023 3.14712509 6.0
H1 -3.50597461 0.49044059 0.39864337 1.0
H2 0.96753971 3.57914102 3.86259992 1.0
H2 -0.57825615 -3.70197321 -3.52433897 1.0
H2 0.37416575 3.66039924 -3.47898554 1.0
H2 -0.21164931 -3.70953211 3.82669513 1.0
%endblock%block molecule < molecule.xyz
load molecule molecule.xyz
ECP or pseudopotential files have a fixed format. Most of the BFD ECP files can be found in the champ/pool/BFD/ECP_champ folder. The files generated from the trexio file can also be used (except if it is coming from GAMESS. In this case, GAMESS truncates the digits of ECP information in its output, so the trexio file will not have all the digits stored.)
File format: BFD ECP for Silicon
BFD.gauss_ecp.dat.Si
BFD Si pseudo
3
3
4.00000000 1 1.80721061
7.22884246 3 9.99633089
-13.06725590 2 2.50043232
1
21.20531613 2 2.26686403
1
15.43693603 2 2.11659661These files are generally kept in the pool directory of the calculation folder. You just need to specify the the name BFD in the general module of CHAMP input file under the keyword pseudopot. There should be a file for each type of an atom.
%module general
title 'VMC Calculation for a molecule'
pool './pool/'
mode 'vmc'
seed 1138139413245321
pseudopot BFD
basis ccpVTZ
ipr -1
%endmoduleBasis files have a fixed format. The files generated from the trex2champ converter can also be used as they are.
These files are generally kept in the pool directory of the calculation folder. You just need to specify the name of the basis file (say, ccpVTZ) in the general module of CHAMP input file under the keyword basis. This will read the file ccpVTZ.basis.Si for the element Si.
The top few lines of BFD-T.basis.C look like
9 3 2000 1.003000 20.000000 0
0.000000000000e+00 5.469976184517e-01 2.376319920758e+00 5.557936498748e-01 3.412818210005e+00 2.206803021951e-01 8.610719484857e-01 3.738901952004e-01 3.289926074834e+00 1.106692909826e+00
1.508957441883e-04 5.469976454488e-01 2.376319870895e+00 5.557936481942e-01 3.412817957941e+00 2.206803015581e-01 8.610719410992e-01 3.738901923954e-01 3.289925989316e+00 1.106692890335e+00
...This means there are 9 radial shells in the basis set of carbon put on a radial grid of 2000 points (upto 20 bohr).
The new format of the basis pointers file is given below. This file should be kept in the pool directory.
This file is generated automatically by the trex2champ.py converter.
# Format of the new basis information file champ_v3
# num_ao_per_center, n(s), n(p), n(d), n(f), n(g)
# Index of Slm (Range 1 to 35)
# Index of column from numerical basis file
qmc_bf_info 1
54 4 4 3 2 0
1 1 1 1 2 3 4 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8 9 10 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 12 13 14 15 16 17 18 19 20
1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13
35 4 3 2 1 0
1 1 1 1 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10
endEach unique type of atom will have a pair of lines in the basis pointers file.
The first line after the comments qmc_bf_info 1 is a specification line to make sure that we are reading basis function information file.
The second line is for the first unique atom in the system. It contains the number of atomic orbitals for that atom, the number of s-type functions, number of p-type functions, number of d-type functions, number of f-type functions, and number of g-type functions.
num_ao_per_center, n(s), n(p), n(d), n(f), n(g)
The third line gives the index of Slm (or real Ylm). The numbers depend on how many radial shells are there in the basis set.
The fourth line tells which column of the radial grid file to be read for the construction of MO from the AOs.
This file contains the molecular orbital coefficients. These are arranged as [num_ao, num_mo] array. This file is obtained automatically from the trex2champ.py converter. Please note that the AOs in this file follow the trexio convention of AO ordering.
For example, Four p-type shells of AOs will be arranged alphabetically as
X Y Z X Y Z X Y Z X Y Z
Two d-type shells of AOs will be arranged alphabetically as
XX XY XZ YY YZ ZZ XX XY XZ YY YZ ZZ
and so on.
The .lcao or .orb file has the following format.
lcao 226 200 1
...
...
endThe number 226 will be number of AOs, 200 will be number of orbitals, 1 will be number of types of orbitals.
The determinant file is automatically obtained from the trex2champ.py converter. Note that the trex2champ.py can also provide CSF and CSF map information if the corresponding GAMESS output file is provided with --gamess option.
The below is a typical file.
# Determinants, CSF, and CSF mapping from the GAMESS output / TREXIO file.
# Converted from the trexio file using trex2champ converter https://github.com/TREX-CoE/trexio_tools
determinants 36 1
-0.92276500 0.08745570 0.08745570 -0.03455773 -0.03455773 0.15892000 -0.00958342 -0.00958342 0.03141700 0.06827967 0.06827967 -0.02315988 -0.02315988 0.01639443 -0.00751472 0.00887972 0.00887972 -0.00751472 0.01639443 0.14336029 0.14336029 -0.06358518 -0.06358518 -0.00177625 -0.00177625 -0.01588657 -0.01588657 0.16425900 0.02504927 0.02504927 0.11380000 0.00560594 0.00560594 0.01069429 0.01069429 -0.04482000
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 11 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 10 11
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 10 13 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 10 13
1 2 3 4 5 6 7 8 9 11 13 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 11 13
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 10 12 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 10 12
1 2 3 4 5 6 7 8 9 11 12 1 2 3 4 5 6 7 8 9 12 13
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 11 12
1 2 3 4 5 6 7 8 9 12 13 1 2 3 4 5 6 7 8 9 12 13
end
csf 20 2
0.92276500 -0.12368100 0.04887200 -0.15892000 0.01355300 -0.03141700 -0.09656200 0.03275300 0.02839600 -0.20274200 -0.00136500 0.08992300 -0.00251200 -0.02246700 -0.16425900 -0.03542500 -0.11380000 0.00792800 0.01512400 0.04482000
0.13390600 -0.08999000 -0.04327600 0.07929200 0.06217900 -0.00658100 0.96025800 -0.00444100 0.01898800 0.15434900 -0.04594200 -0.01868700 0.00187600 0.04520300 -0.06578900 -0.04536600 0.04834200 -0.00269300 -0.04316900 -0.02239200
end
csfmap
20 36 40
1
1 -1.000000
2
2 -0.707107
3 -0.707107
2
4 -0.707107
5 -0.707107
1
6 -1.000000
2
7 -0.707107
8 -0.707107
1
9 -1.000000
2
10 -0.707107
11 -0.707107
2
12 -0.707107
13 -0.707107
6
14 0.577350
15 -0.288675
16 0.288675
17 0.288675
18 -0.288675
19 0.577350
2
20 -0.707107
21 -0.707107
4
15 -0.500000
16 -0.500000
17 -0.500000
18 -0.500000
2
22 -0.707107
23 -0.707107
2
24 0.707107
25 0.707107
2
26 0.707107
27 0.707107
1
28 -1.000000
2
29 -0.707107
30 -0.707107
1
31 -1.000000
2
32 0.707107
33 0.707107
2
34 0.707107
35 0.707107
1
36 -1.000000
endThis file is also generated using the trex2champ.py converter if the parent .hdf5 file contains the orbital symmetries.
A typical file looks like this:
sym_labels 4 226
1 AG 2 AU 3 BG 4 BU
1 4 4 1 1 4 1 4 1 2 3 2 3 4 1 4 1 4 4 1 1 4 4 1 4 1 3 1 4 1 2 4 1 2 4 1 3 2 4 3 2 1 4 4 3 1 1 4 4 4 2 1 3 1 4 1 1 4 1 4 3 1 4 2 2 3 1 4 1 4 1 1 4 2 3 4 1 4 2 1 3 1 4 1 4 2 4 4 1 3 4 1 3 4 2 1 2 3 4 1 2 4 1 3 4 2 3 1 1 4 4 1 2 1 3 1 4 1 4 2 3 4 1 4 2 1 4 3 1 4 2 3 2 3 4 1 2 3 1 2 4 2 3 4 1 4 3 2 1 1 3 4 4 1 4 1 2 4 1 3 1 2 4 4 4 3 1 1 3 1 1 2 2 4 4 2 1 4 3 1 1 4 3 4 2 1 1 2 4 3 4 3 2 1 3 4 1 3 1 4 4 2 1 4 1 4 1 1 4 4 4 1 1 1 4 1 4 4 1 4 1 4 1 4 1 4
endThe numbers in front of irreducible representations are used as correspondence to identify the symmetry type of each orbital. Here in this case there are 226 molecular orbitals with 4 irreps.
This file is also generated using the trex2champ.py converter if the parent .hdf5 file contains the orbital eigenvalues.
A typical file looks like this:
# File created using the trex2champ converter https://github.com/TREX-CoE/trexio_tools
# Eigenvalues correspond to the RHF orbitals
eigenvalues 64
-1.3659 -0.7150 -0.5814 -0.5081 0.1201 0.1798 0.4846 0.5148 0.5767 0.6085 0.7153 0.7820 0.8691 0.8699 0.9642 1.2029 1.4091 1.4388 1.6082 1.6342 2.0787 2.1179 2.1776 2.2739 2.4123 2.5591 2.8217 3.3480 3.3840 3.4544 3.4607 3.6199 3.6237 3.9628 3.9661 4.0439 4.0481 4.2212 4.3500 4.4225 4.4577 4.5747 4.7271 4.8382 5.0086 5.5800 5.8020 6.0317 6.3754 6.5827 6.6970 6.7474 6.9245 7.0790 7.1820 7.2121 7.3257 7.3865 7.8607 8.4146 8.4733 9.0201 16.4980 27.1462
endThe first line contains a keyword eigenvalues followed by the number of orbitals. The following line contains
eigenvalues as they appear in GAMESS or similar output. The file ends with keyword end.
The Jastrow parameters can be provided using this file. It has the following format [Example: water].
jastrow_parameter 1
5 5 0 norda,nordb,nordc
0.60000000 scalek
0.00000000 0.00000000 -0.41907755 -0.22916790 -0.04194614 0.08371252 (a(iparmj),iparmj=1,nparma)
0.00000000 0.00000000 -0.09956809 -0.00598089 0.00503028 0.00600649 (a(iparmj),iparmj=1,nparma)
0.50000000 0.36987319 0.06971895 0.00745636 -0.00306208 -0.00246314 (b(iparmj),iparmj=1,nparmb)
(c(iparmj),iparmj=1,nparmc)
(c(iparmj),iparmj=1,nparmc)
endThe set ashould appear for each unique atom type (in the same order as in the .xyz file).
The set b should appear once.
The three-body Jastrow terms c should appear for each unique atom type (in the same order as in the .xyz file)
The Jastrow derivative parameters can be provided using this file. It has the following format [Example: water].
jasderiv
4 4 5 15 15 0 0 nparma,nparmb,nparmc,nparmf
3 4 5 6 (iwjasa(iparm),iparm=1,nparma)
3 4 5 6 (iwjasa(iparm),iparm=1,nparma)
2 3 4 5 6 (iwjasb(iparm),iparm=1,nparmb)
3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc)
3 5 7 8 9 11 13 14 15 16 17 18 20 21 23 (c(iparmj),iparmj=1,nparmc)
end