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PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.
RESUMEN
Objective To analyze the correlation between obesity/overweight and constitutions of Chinese medicine (CM)/cardiovascular risk factors in elderly residents of Tianhe District Wushan Com- munity, Guangzhou City. Methods Recruited were 1 054 elderly residents (over 60 years), who had free health examinations in Tianhe District Wushan Community of Guangzhou City from October 2014 to September 2015. They were assigned to the obesity group (107 cases) , the overweight group (431 ca- ses) , and the normal weight group (516 cases) according to body mass index (BMI) by randomized sampling. Constitution types of CM were assessed using Classification and Judgment of Constitution Types of CM. Health files were filled in. General indices such as waist circumference, blood pressure, etc., and blood biochemical indicators such as fasting blood glucose, blood lipids, uric acid, blood creati- nine, etc. were detected. The correlation between constitution types of CM and obesity/overweight was analyzed using multivariate Logistic regression analysis. Results Among the 1 054 elderly residents, 75. 62% (797/1 054) of those were of biased constitution and 24. 38% (257/1 054) were of normal consti- tution. Phlegm dampness (247 cases, 23. 43%), yin deficiency (150 cases, 14. 23%), and qi deficiency (136 cases, 12. 90%) constitution were top 3 commonly seen biased constitution types. Multiple Logistic regression analysis showed that the risk of obese/overweight patients of phlegm dampness constitution was 61. 641 times (Cl: 24. 491 -155. 144) and 9. 393 times (Cl: 5. 910 -14. 929) that of subjects of nor- mal constitution respectively (P <0. 01) ; the risk of obese/overweight patients of dampness heat consti- tution was 21. 478 times (Cl: 6. 978 -66. 102) and 4. 505 times ( Cl: 2. 308 -8. 793) that of subjects of normal constitution respectively (P <0. 01) ; the risk of obese/overweight patients of qi deficiency consti- tution was 3.408 times ( Cl:1. 161 -10. 004) and 1. 655 times (Cl: 1. 062 -2. 580) that of subjects of nor- mal constitution respectively (P <0. 05). Compared with normal body weight senile, the incidences of ab- dominal obesity, hypertension, diabetes were obviously higher in obese/overweight senile (P <0. 01 , P < 0. 05). Their values of fasting blood glucose, triglyceride, high-density lipoprotein, and uric acid were ob- viously higher than those in normal body weight senile (P <0. 01). Conclusions Community obese/over- weighed elderly residents have the tendency of phlegm dampness, dampness heat, and qi deficiency constitutions. Compared with the normal body weight senile, they have higher risk of cardiovascular risk factors, and increased risks of suffering from hypertension, diabetes, and dyslipidemia.