作者peter308 (pete)
看板Physics
标题Re: [问题] 计算物理和量子电脑/量子计算
时间Wed Aug 9 19:04:23 2017
※ 引述《pipidog (如果狗狗飞上天)》之铭言：
: 趁你才大二,还有救,给你一些不负责任的,一些过来人的建议. 听听就好.
: 我的建议值不值得听,答案你应该自己花时间去寻找.切莫轻信! 盲信的人
: 番大事,只有你有好的创意,全世界都会一起来帮你.人与人的协作如此紧密,人与人
: 的关系又如此疏远,要在这个时代自处,不容易,过去成功的model不适用,新的model
: 又未成形.但我想喜欢写程式是个还不错的立足点,不过要记住,这种潮出水的热情千
: 万别从那些win 7再战十年的人身上找答案,你会溺水的!
以下所列是科学界或市面上常见的第一原理和固态计算的软体
ABINIT Free, GPL Fortran
ACES Free, GPL Fortran,?C++
AMPAC Academic Unknown
ADF Commercial Fortran
Atomistix ToolKit(ATK) Commercial C++,?Python
BigDFT Free, GPL Fortran
CADPAC Academic Fortran
CASINO?(QMC) Academic Fortran 95
CASTEP Academic (UK), commercial Fortran 95,?Fortran 2003
CFOUR Academic Fortran
COLUMBUS Academic Fortran
CONQUEST Academic Fortran 90
CP2K Free, GPL Fortran 95
CPMD Academic Fortran
Crystal Academic (UK), commercial Fortran
DACAPO Free,?GPL?1 Fortran
Dalton Academic Fortran
deMon2k Academic, commercial Fortran
DFTB+ Academic, commercial Fortran 95
DFT++ Free,?GPL C++
DIRAC Academic Fortran 77,?Fortran 90,?C
DMol3 Commercial Fortran 90
ELK Free,?GPL Fortran 95
Empire Academic, commercial Fortran
EPW6 Free,?GPL Fortran
ErgoSCF Free,?GPL C++
ERKALE Free,?GPL C++
EXCITING Free,?GPL Fortran 95
FLEUR Academic Fortran 95
FHI-aims Commercial Fortran
FPLO13 Commercial Fortran 95,?C++,?Perl
FreeON Free,?GPL Fortran 95
Firefly,?PC GAMESS Academic Fortran,?C,?Assembly
GAMESS (UK) Academic (UK), commercial Fortran
GAMESS (US) Academic Fortran
Gaussian Commercial Fortran
GPAW Free,?GPL Python,?C
HiLAPW Unknown Unknown
HORTON Free,?GPL Python,?C++
Jaguar Commercial Fortran,?C
JDFTx Free,?GPL C++,?CUDA
LOWDIN Academic Fortran 95, 03
MADNESS Free,?GPL C++
MISSTEP Free,?GPL C++
MOLCAS Academic, commercial[1] Fortran,?C,?C++,?Python,?Perl
MolDS Free,?GPL C++
MOLPRO Commercial Fortran
MONSTERGAUSS Free Fortran
MOPAC Academic, commercial Fortran
MPQC Free,?LGPL C++
NRLMOL Unknown Fortran
NTChem Unknown Unknown
NWChem Free,?ECL?v2 Fortran 77,?C
Octopus Free,?GPL Fortran 95,?C,?OpenCL
ONETEP Academic (UK), commercial Fortran
OpenAtom Academic Charm++?(C++)
OpenMX Free,?GPL C
ORCA Academic C++
PLATO Academic Unknown
PQS Commercial Unknown
Priroda-06 Academic C
PSI Free,?GPL C,?C++,?Python
PUPIL Free,?GPL Fortran,?C
PWmat Commercial Fortran
PWscf6 Free,?GPL Fortran
PyQuante Free,?BSD Python
PySCF Free,?BSD Python
Q-Chem Commercial Fortran,?C++
QMCPACK (QMC)Free,?U. Illinois Open Source C++,?CUDA
Quantemol-N Academic, commercial Fortran
QSite Unknown Unknown
Quantum ESPRESSO Free,?GPL Fortran
RMG Free,?GPL C,?C++
RSPt Academic Fortran,?C
Scigress Commercial C++,?C,?Java,?Fortran
Spartan Commercial Fortran, ?C,?C++
Siam Quantum Free,?GPL C
SIESTA Free,?GPL Fortran
TB-LMTO Academic Fortran
TeraChem?8 Commercial C,?CUDA
TURBOMOLE Commercial Fortran
VASP Academic (AT), commercial Fortran
WIEN2k Commercial Fortran,C
Yambo Code Some parts GPL Fortran
总计 FORTRAN ( 77,90, 95,2003)
55
Python
7
C,C++
34
我觉得我自己有碰过不少ab initio软体
还是Fortran居多说 @@
原始资料出处在这
https://tinyurl.com/y7qa4nn2
--
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※ 文章网址: https://webptt.com/cn.aspx?n=bbs/Physics/M.1502276667.A.62A.html
※ 编辑: peter308 (182.235.147.55), 08/09/2017 19:07:50
※ 编辑: peter308 (182.235.147.55), 08/09/2017 19:08:49
1F：→ jackace: 上面那篇讨论的前提就说已经不限物理界了 08/09 21:54
2F：→ recorriendo: 要跑这些软体又不用看source code 哪个语言写的根本 08/10 02:57
3F：→ recorriendo: 没差 除非要用MPI会去动到一点fortran或C 08/10 02:58
4F：→ recorriendo: 不过MPI早就不是平行计算的主流 未来只会愈来愈衰微 08/10 03:00
5F：→ linbryan: 说实在，这种问题只有国内学生会有，在国外问教授呢？他 08/10 12:38
6F：→ linbryan: 会回我用xxx.你随便。国内习惯向明师教授学一绝招闯天下 08/10 12:39
7F：→ recorriendo: 本来就是随便你了 在国外只care两件事 1)结果拿出来 08/11 02:23
8F：→ recorriendo: 2)知道自己在干嘛 不要随便套软体被问为什麽那样做却 08/11 02:24
9F：→ recorriendo: 什麽都回答不了 如果能defend自己的作法 别人就算 08/11 02:26
10F：→ recorriendo: 不同意也是会让你照自己的意思弄 08/11 02:29