DFT的matlab源代码-soliDMFT:soliDMFT允许通过使用triqs库和VASP执行电荷自洽的DFT+DMFT计算
DFT的matlab源代码
该程序允许结合TRIQS软件包的CThyb求解器和SumkDFT，使用TRIQS软件包，从h5档案或VASP输入文件对h5档案或VASP输入文件执行DFT
+
DMFT“一次性”和CSC计算。
与triqs
3.xx一起运行
对于所有计算，开始脚本为“
run_dmft.py”。
由苏黎世联邦理工学院“材料理论”的A.
Hampel，M。Merkel，S。Beck和JS
Casares撰写。
源代码文件及其使用
run_dmft.py：主文件，用于运行计算并通过调用csc_flow_control来启动CSC流程，或者通过在给定的h5归档文件上调用dmft_cycle来直接执行一发计算
read_config.py：包含读取dmft配置文件的功能。
在read_config_doc.md查看有关参数的详细列表
dmft_cycle.py：包含dmft_cycle函数，该函数运行预定义数量的DMFT迭代
csc_flow.py：包含csc_flow_control函数以控制CSC计算，然后在每个DFT
+
DMFT周期dmft_cycle函数
observab
文件下载
资源详情
[{"title":"（ 119 个子文件 4.19MB ） DFT的matlab源代码-soliDMFT:soliDMFT允许通过使用triqs库和VASP执行电荷自洽的DFT+DMFT计算","children":[{"title":"plo.cfg <span style='color:#111;'> 234B </span>","children":null,"spread":false},{"title":"plo.cfg <span style='color:#111;'> 233B </span>","children":null,"spread":false},{"title":"site.cfg <span style='color:#111;'> 204B </span>","children":null,"spread":false},{"title":"site.cfg <span style='color:#111;'> 204B </span>","children":null,"spread":false},{"title":"plo.cfg <span style='color:#111;'> 145B </span>","children":null,"spread":false},{"title":"plo.cfg <span style='color:#111;'> 145B </span>","children":null,"spread":false},{"title":"INCAR.CRPA <span style='color:#111;'> 306B </span>","children":null,"spread":false},{"title":"INCAR.CRPA <span style='color:#111;'> 201B </span>","children":null,"spread":false},{"title":"INCAR.CRPA <span style='color:#111;'> 155B </span>","children":null,"spread":false},{"title":"INCAR.CRPA <span style='color:#111;'> 128B </span>","children":null,"spread":false},{"title":"OUTCAR.CRPA_cut <span style='color:#111;'> 89.20KB </span>","children":null,"spread":false},{"title":"ref.observables_imp0.dat <span style='color:#111;'> 2.00KB </span>","children":null,"spread":false},{"title":"eg_rot_geo.dat <span style='color:#111;'> 201B </span>","children":null,"spread":false},{"title":"eg_rot_geo.dat <span style='color:#111;'> 201B </span>","children":null,"spread":false},{"title":"OUTCAR.DFT <span style='color:#111;'> 89.25KB </span>","children":null,"spread":false},{"title":"INCAR.DFT <span style='color:#111;'> 109B </span>","children":null,"spread":false},{"title":"INCAR.DFT <span style='color:#111;'> 99B </span>","children":null,"spread":false},{"title":"INCAR.DFT <span style='color:#111;'> 97B </span>","children":null,"spread":false},{"title":"INCAR.DFT <span style='color:#111;'> 54B </span>","children":null,"spread":false},{"title":"Dockerfile <span style='color:#111;'> 3.30KB </span>","children":null,"spread":false},{"title":"Dockerfile_MPICH <span style='color:#111;'> 5.90KB </span>","children":null,"spread":false},{"title":"Dockerfile_OpenMPI <span style='color:#111;'> 4.91KB </span>","children":null,"spread":false},{"title":"KPOINTS.dos <span style='color:#111;'> 59B </span>","children":null,"spread":false},{"title":"OUTCAR.EXACT <span style='color:#111;'> 120.23KB </span>","children":null,"spread":false},{"title":"INCAR.EXACT <span style='color:#111;'> 166B </span>","children":null,"spread":false},{"title":"INCAR.EXACT <span style='color:#111;'> 165B </span>","children":null,"spread":false},{"title":"INCAR.EXACT <span style='color:#111;'> 164B </span>","children":null,"spread":false},{"title":"INCAR.EXACT <span style='color:#111;'> 119B </span>","children":null,"spread":false},{"title":"out.example <span style='color:#111;'> 12.91KB </span>","children":null,"spread":false},{"title":".gitignore <span style='color:#111;'> 323B </span>","children":null,"spread":false},{"title":"CL64.h5 <span style='color:#111;'> 8.01MB </span>","children":null,"spread":false},{"title":"sro-pbnm.h5 <span style='color:#111;'> 2.54MB </span>","children":null,"spread":false},{"title":"lu-r1-150.h5 <span style='color:#111;'> 1.76MB </span>","children":null,"spread":false},{"title":"svo.h5 <span style='color:#111;'> 206.60KB </span>","children":null,"spread":false},{"title":"INCAR <span style='color:#111;'> 1.13KB </span>","children":null,"spread":false},{"title":"INCAR <span style='color:#111;'> 865B </span>","children":null,"spread":false},{"title":"INCAR <span style='color:#111;'> 865B </span>","children":null,"spread":false},{"title":"INCAR <span style='color:#111;'> 750B </span>","children":null,"spread":false},{"title":"INCAR <span style='color:#111;'> 723B </span>","children":null,"spread":false},{"title":"dmft_config.ini <span style='color:#111;'> 571B </span>","children":null,"spread":false},{"title":"dmft_config.ini <span style='color:#111;'> 567B </span>","children":null,"spread":false},{"title":"dmft_config.ini <span style='color:#111;'> 557B </span>","children":null,"spread":false},{"title":"dmft_config.ini <span style='color:#111;'> 536B </span>","children":null,"spread":false},{"title":"dmft_config.ini <span style='color:#111;'> 509B </span>","children":null,"spread":false},{"title":"svo.input.ini <span style='color:#111;'> 470B </span>","children":null,"spread":false},{"title":"dmft_config.ini <span style='color:#111;'> 455B </span>","children":null,"spread":false},{"title":"flatiron.job <span style='color:#111;'> 679B </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 59B </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 40B </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 40B </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 40B </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 39B </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 39B </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 32B </span>","children":null,"spread":false},{"title":"KPOINTS <span style='color:#111;'> 32B </span>","children":null,"spread":false},{"title":"LICENSE <span style='color:#111;'> 34.33KB </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 14.72KB </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 6.99KB </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 4.62KB </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 3.11KB </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 1.71KB </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 868B </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 786B </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 518B </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 66B </span>","children":null,"spread":false},{"title":"ref.OUTCAR <span style='color:#111;'> 118.33KB </span>","children":null,"spread":false},{"title":"VCUTOFF_convergence.png <span style='color:#111;'> 176.60KB </span>","children":null,"spread":false},{"title":"logo_soliDMFT.png <span style='color:#111;'> 103.23KB </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 1.46KB </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 1.46KB </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 1.46KB </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 1.46KB </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 557B </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 523B </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 523B </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 523B </span>","children":null,"spread":false},{"title":"POSCAR <span style='color:#111;'> 390B </span>","children":null,"spread":false},{"title":"dmft_cycle.py <span style='color:#111;'> 68.88KB </span>","children":null,"spread":false},{"title":"read_config.py <span style='color:#111;'> 42.65KB </span>","children":null,"spread":false},{"title":"observables.py <span style='color:#111;'> 21.76KB </span>","children":null,"spread":false},{"title":"toolset.py <span style='color:#111;'> 17.34KB </span>","children":null,"spread":false},{"title":"test_observables.py <span style='color:#111;'> 11.32KB </span>","children":null,"spread":false},{"title":"eval_U.py <span style='color:#111;'> 10.97KB </span>","children":null,"spread":false},{"title":"test_read_config.py <span style='color:#111;'> 10.33KB </span>","children":null,"spread":false},{"title":"eval_U.py <span style='color:#111;'> 9.43KB </span>","children":null,"spread":false},{"title":"maxent_gf_latt.py <span style='color:#111;'> 8.66KB </span>","children":null,"spread":false},{"title":"maxent_sigma.py <span style='color:#111;'> 7.94KB </span>","children":null,"spread":false},{"title":"run_dmft.py <span style='color:#111;'> 6.85KB </span>","children":null,"spread":false},{"title":"csc_flow.py <span style='color:#111;'> 6.45KB </span>","children":null,"spread":false},{"title":"vasp_manager.py <span style='color:#111;'> 6.41KB </span>","children":null,"spread":false},{"title":"maxent_gf_imp.py <span style='color:#111;'> 6.28KB </span>","children":null,"spread":false},{"title":"make_spaghetti.py <span style='color:#111;'> 5.54KB </span>","children":null,"spread":false},{"title":"test_dmft_cycle.py <span style='color:#111;'> 4.12KB </span>","children":null,"spread":false},{"title":"write_bands_to_h5.py <span style='color:#111;'> 3.66KB </span>","children":null,"spread":false},{"title":"helper.py <span style='color:#111;'> 1.30KB </span>","children":null,"spread":false},{"title":"check_equality.py <span style='color:#111;'> 1.20KB </span>","children":null,"spread":false},{"title":"test_toolset.py <span style='color:#111;'> 971B </span>","children":null,"spread":false},{"title":"vasp_converter.py <span style='color:#111;'> 830B </span>","children":null,"spread":false},{"title":"vasp_converter.py <span style='color:#111;'> 820B </span>","children":null,"spread":false},{"title":"out.ref <span style='color:#111;'> 213.97KB </span>","children":null,"spread":false},{"title":"......","children":null,"spread":false},{"title":"<span style='color:steelblue;'>文件过多，未全部展示</span>","children":null,"spread":false}],"spread":true}]
评论信息
其他资源
- 数字逻辑基础与Verilog设计
- wpf完美饼图实现
- proteus仿真stm32+超声波+四位数码管
- stm32F4+w5300
- 新闻发布系统UML建模
- 利用Matlab生成正弦波表
- ESP8266的 TCP通信(server)
- 多开远程桌面RDPWrap-v1.6.2windows10 10.0.16299.15可用
- 硬件工程师笔试试题集锦(均有参考答案)
- 2018电赛 手势识别for MSP430F5529 oled图形显示
- 基于SMTP和POP3协议的EMAIL收发软件
- 机器学习与信息安全
- cw，lfm，脉冲信号自相关函数
- 安徽大学《大学计算机基础》试题题库（含答案）.pdf
- ether2fa-源码
- 谷歌浏览器JSON插件.rar
- 微信小程序官网测试用例小程序+服务器响应php程序
- 三相半波整流
- TensorFlowforDeepLearning:FromLinearRegressiontoReinforcementLearning-深度学习文档类资源
免责申明
【只为小站】的资源来自网友分享，仅供学习研究，请务必在下载后24小时内给予删除，不得用于其他任何用途，否则后果自负。基于互联网的特殊性，【只为小站】 无法对用户传输的作品、信息、内容的权属或合法性、合规性、真实性、科学性、完整权、有效性等进行实质审查；无论 【只为小站】 经营者是否已进行审查，用户均应自行承担因其传输的作品、信息、内容而可能或已经产生的侵权或权属纠纷等法律责任。
本站所有资源不代表本站的观点或立场，基于网友分享，根据中国法律《信息网络传播权保护条例》第二十二条之规定，若资源存在侵权或相关问题请联系本站客服人员，zhiweidada#qq.com，请把#换成@，本站将给予最大的支持与配合，做到及时反馈和处理。关于更多版权及免责申明参见 版权及免责申明
本站所有资源不代表本站的观点或立场，基于网友分享，根据中国法律《信息网络传播权保护条例》第二十二条之规定，若资源存在侵权或相关问题请联系本站客服人员，zhiweidada#qq.com，请把#换成@，本站将给予最大的支持与配合，做到及时反馈和处理。关于更多版权及免责申明参见 版权及免责申明