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FORTRAN 90/2003

FORTRAN 90/2003

Science

T

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Originally posted by zeeblebot
"All Chemical-Quantum codes are written in fortran."?
Gaussian, Casstep, CPMD, CP2k, Ab-Init, QuantumEspresso, Siesta, VASP
You know one written in C?

zeeblebot

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the Linux Software for Chenistry site especially indicates that various quantum chemistry programs are written in C, Java, Python, and Fortran.


http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software

http://www.redbrick.dcu.ie/~noel/linux4chemistry/

Linux Software for Chemistry

http://www.openmolgrid.org/?m=5&s=faq#05

OpenMolGrid runs on Java

http://www.pdynamo.org/mainpages/

pDynamo is an open source program library that has been designed for the simulation of molecular systems using quantum chemical (QC), molecular mechanical (MM) and hybrid QC/MM potential energy functions. pDynamo is written in a mixture of Python and C and complements the existing version of Dynamo, now denoted fDynamo, that is written in Fortrans 90 and 95.

http://homepages.nyu.edu/~mt33/PINY_MD/PINY.html

(Linux For Chemistry links to this and indicates it is written in C, viz🙂

PINY_MD Molecular Dynamics, Quantum Mechanics Common Public License, C

PINY_MD is capable of performing a wide variety of molecular dynamics, electronic structure, and geometry optimization calculations. Such capabilities include force-field based simulations on system ranging in complexity from simple molecular liquids and crystals to large biomolecular systems. In addition, PINY_MD can perform ab initio molecular dynamics and geometry optimization using plane-wave based generalized gradient (GGA) density functional based representations of the electronic structure combined with the Car-Parrinello propagation scheme.

http://pyquante.sourceforge.net/

(Linux For Chemistry links to this and indicates it is written in C, viz🙂

PyQuante Quantum Mechanics BSD, (Python, C)

PyQuante is an open source suite of programs for developing quantum chemistry methods, written in the Python programming language, but with many rate-determining modules written in C for speed. The resulting code is easy to understand and modify, providing a well-engineered set of tools so that scientists can construct their own quantum chemistry programs without going through the tedium of having to write every low-level routine.

T

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Originally posted by zeeblebot
the Linux Software for Chenistry site especially indicates that various quantum chemistry programs are written in C, Java, Python, and Fortran.
OK. So there are some. But I don't think these have as many professional scientific users or that these have resulted in published scientific output as much as the ones I mentioned.

zeeblebot

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i defer to your wisdom re that 🙂.

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