cpmd3.13_2.tar
所属分类：数学计算
开发工具：Fortran
文件大小：3698KB
下载次数：42
上传日期：2011-12-30 15:15:17
上 传 者：
andong
说明： 第一性原理计算分子动力学，通过密度泛函。能够计算较大规模的原子。
(First-principles molecular dynamics calculations by density functional theory. Able to calculate the large-scale atoms.)
文件列表:
CPMD-3.13.2 (0, 2008-09-09)
CPMD-3.13.2\SOURCE (0, 2008-09-02)
CPMD-3.13.2\SOURCE\KNOWN-PROBLEMS (330, 2008-08-27)
CPMD-3.13.2\SOURCE\OBJECTS (10112, 2008-08-27)
CPMD-3.13.2\SOURCE\QMMM_OBJECTS (2557, 2008-08-27)
CPMD-3.13.2\SOURCE\aainit.F (12488, 2008-09-09)
CPMD-3.13.2\SOURCE\aavan.inc (547, 2008-09-09)
CPMD-3.13.2\SOURCE\adapttol.F (11986, 2008-09-09)
CPMD-3.13.2\SOURCE\adat.inc (1291, 2008-09-09)
CPMD-3.13.2\SOURCE\adjmu.F (16856, 2008-09-09)
CPMD-3.13.2\SOURCE\afbdr.F (1926, 2008-09-09)
CPMD-3.13.2\SOURCE\ainitwf.F (7299, 2008-09-09)
CPMD-3.13.2\SOURCE\anderson.F (2338, 2008-09-09)
CPMD-3.13.2\SOURCE\andp.inc (626, 2008-09-09)
CPMD-3.13.2\SOURCE\CONFIGURE (0, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\COMPAQ-SC80 (731, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\CRAY-C94 (1582, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\CRAY-T3E (1720, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\CRAY-T90 (1601, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\CRAY-X1-32-MPI (2024, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\CRAY-X1-64 (1722, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\CRAY-XT3 (1128, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\CRAY-YMP (1601, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\DEC-ALPHA (1066, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\DEC-ALPHA-MPI (1165, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-PRIMEPOWER (648, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-PRIMEQUEST (753, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\LINUX-i686-FEDORA (624, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-PRIMEQUEST-QMMM (1023, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-VPP (582, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-VPP-JPN (753, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-VPP-MPI (751, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-VPP-MPJP (1002, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-VPP5000 (623, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-VPP5KJP (659, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\FUJITSU-VPP5KJP-QMMM (869, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\HITACHI-SR11000H1 (1265, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\HITACHI-SR11000J1 (1136, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\HITACHI-SR11000J1-QMMM (1315, 2008-08-27)
CPMD-3.13.2\SOURCE\CONFIGURE\HITACHI-SR11000K1 (1268, 2008-08-27)
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