Nicolas Bock

Los Alamos, NM 87544, USA
 

Managed Projects

FreeON

Claimed by Los Alamos National Lab Analyzed 1 day ago

FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with HDF5. FreeON should compile with most modern Linux ... [More] distributions and OS X. FreeON performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (Γ-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been [Less]

992K lines of code

0 current contributors

almost 9 years since last commit

2 users on Open Hub

Inactive
0.0
 
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spammpack

Claimed by Los Alamos National Lab Analyzed about 10 hours ago

Sparse Approximate Matrix-Matrix Multiply Package

687K lines of code

0 current contributors

about 10 years since last commit

1 users on Open Hub

Inactive
0.0
 
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spamm-miniapp

Claimed by Los Alamos National Lab Analyzed 1 day ago

A mini-app demonstrating the use of the spammpack library

287 lines of code

0 current contributors

almost 11 years since last commit

1 users on Open Hub

Inactive
0.0
 
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basic matrix library

  Analyzed about 20 hours ago

The Basic Matrix Library (bml)

75.3K lines of code

10 current contributors

3 months since last commit

0 users on Open Hub

Low Activity
0.0
 
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qmd-progress

  Analyzed 1 day ago

PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.

40.9K lines of code

8 current contributors

4 days since last commit

0 users on Open Hub

Moderate Activity
0.0
 
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