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Doubly occupied configuration interaction for quantum chemistry.

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Klaas Gunst
Feb 18, 2019
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DOCI: Doubly Occupied Configuration Interaction for ab initio quantum chemistry

Building

DOCI can be built with CMake and depends on BLAS and LAPACK.

It is parallelized for shared memory architectures with the Open Multi-Processing (OpenMP) API.

In your terminal, do:

> cd /sourcefolder
> git clone 'https://github.com/klgunst/doci.git'
> cd doci
> mkdir build
> cd build
> cmake ..
> make

To build with intermediate printing of energies of the davidson solver, do:

> cmake -DDAVIDIT=ON ..

Building the documentation then happens by:

> make doc

The number of threads used by openMP can be specified by setting the OMP_NUM_THREADS variable. e.g.:

> export OMP_NUM_THREADS=4

To see the help for doci do:

> ./doci --help

input-file

A template for the input-file and some FCIDUMPS are given in the tests/ directory.

FCIDUMP = path to the FCIDUMP file.

SOLVER = The sparse solver to be used. (D for Davidson, CG for conjugate gradient and CGP for conjugate gradient with diagonal preconditioner). (default: D)

MAX_ITS = Maximum number of iterations. (default: 200)

TOL = The tolerance for convergence. (default: 1e-8)

DAVIDSON_KEEP = The vectors to be kept after deflation in the Davidson algorithm. (default: 2)

DAVIDSON_MAX_VEC = The maximum dimension of the subspace optimization before Davidson deflates. (default: 30) HF_INIT = Set to 1 if initial guess should be the Hartree-Fock solution. Set to 0 if the initial guess should be random. (default: 1)

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