gabrielelanaro

integrator = md
dt = 0.00002

nsteps = 60000
nstxout = 0
nstvout = 0
nstlog = 50
nstenergy = 50
nstxtcout = 50

gabrielelanaro

from chemlab.db import RcsbDB

db = RcsbDB()
mol = db.get("molecule", "4b0n")

gabrielelanaro

gabrielelanaro

from calculator_hf import HartreeFock
import numpy as np

class MP2:
    def __init__(self, scf, text, parameters):
        """ Takes as input *scf* that is a converged SCF and the usual
            output function *text* and the parameter dictionary
            *parameters.

        """

gabrielelanaro

# This is in aiccm/calculator_huckel.py how I form the huckel fock matrix
    def calcF(self):
        """ Calculate the fock matrix.

        """
        # It's not quite necessary but I calculate overlaps at once
        S = self.getS()
        
        d = self.dimension
        self.F = F = np.zeros((d, d), 'd')

gabrielelanaro

      ___       __    ______   ______ .___  ___.     
     /   \     |  |  /      | /      ||   \/   |     
    /  ^  \    |  | |  ,----'|  ,----'|  \  /  |     
   /  /_\  \   |  | |  |     |  |     |  |\/|  |     
  /  _____  \  |  | |  `----.|  `----.|  |  |  |     
 /__/     \__\ |__|  \______| \______||__|  |__|     
                                                     
          ab initio cyclic cluster model             
                                                     
         Developed by Michael F. Peintinger          

gabrielelanaro

                                 *****************
                                 * O   R   C   A *
                                 *****************

           --- An Ab Initio, DFT and Semiempirical electronic structure package ---

                  ########################################################
                  #                         -***-                        #
                  #               Developed by Frank Neese               #

gabrielelanaro

(:name emacs-for-python
       :type git
       :url "git://github.com/gabrielelanaro/emacs-for-python.git"
       :load-path "."
       :post-init (lambda ()
		    (require 'epy-setup) 
		    (require 'epy-python)
		    (require 'epy-completion))
)

gabrielelanaro

import pyaudio
import wave
import numpy as np
from contextlib import contextmanager
import math

p = pyaudio.PyAudio()

chunk = 1024*4
FORMAT = pyaudio.paInt16

gabrielelanaro

from attest import Tests

pdbone = def
"""
"""
import pdb; pdb.set_trace()
import pdb; pdb.set_trace()

def (self, ):