I am attempting to port a program that I wrote about 20 years ago from
FORTRAN to Python. So far, I have bumbled my way to the point that I
can get all of the input data resulting from a quantum mechanical
calculation of a very simple organic molecule in to a Python program,
but am encountering problems with processing the data.
I have an list generated by: s = np.linspace(start,finish,points)
and an array D:
[ 0. 2.059801 3.60937686 3.32591826 2.81569212]
[ 2.059801 0. 4.71452879 4.45776445 4.00467382]
[ 3.60937686 4.71452879 0. 5.66500917 5.26602175]
[ 3.32591826 4.45776445 5.66500917 0. 5.02324896]
[ 2.81569212 4.00467382 5.26602175 5.02324896 0. ]
Now I can multiply the Array by one element of the list:
s2 = 1.100334448160535050 (The first non-zero list element.)
s2_D = s2*np.array(D)
which results in:
[ 0. 2.26647 3.97152169 3.65962243 3.09820303]
[ 2.26647 0. 5.18755844 4.90503178 4.40648056]
[ 3.97152169 5.18755844 0. 6.23340474 5.79438514]
[ 3.65962243 4.90503178 6.23340474 0. 5.52725387]
[ 3.09820303 4.40648056 5.79438514 5.52725387 0. ]
I checked this, rather laboriously, in a spreadsheet.
However, what I want to do is multiply each element ob D by each element
of s and sum all of the products.
I have Goggled quite a bit, but have not found anything too awfully useful.
Any pointers in the right direction will be much appreciated.
Thanks in advance.
--
Stephen P. Molnar, Ph.D. Life is a fuzzy set
www.molecular-modeling.net Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1
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