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committedApr 3, 2017
Add Project 11 eqns
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‎Project#08/README.md

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@@ -38,7 +38,7 @@ leads to the following system of linear equations for the c<sub>i</sub>:
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where lambda is a Lagrangian multiplier and the elements <i>B<sub>ij</sub></i> are computed as dot products of error matrices:
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<img src="./figures/Bij.png" height="25">
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<img src="./figures/Bij.png" height="20">
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## Step #1: Compute the Error Matrix in Each Iteration
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‎Project#11/README.md

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@@ -34,10 +34,7 @@ iteration rather than stored on disk.))
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At the heart of the SCF procedure is the expensive Fock-matrix term:
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```
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EQUATION
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F_{ij} = H^{\rm core}_{ij} + \sum_{kl}^{\rm AO} D_{kl} \left[ 2 (ij|kl) - (ik|jl) \right],
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```
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<img src="./figures/fock-matrix.png" height="50">
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where we use *i*, *j*, *k*, and *l* to denote AO-basis indices. As described
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in [Project #3](https://github.com/CrawfordGroup/ProgrammingProjects/tree/master/Project%2303), a simple algorithm for
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iwl_buf_close(&InBuf, 1);
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```
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Thus a given integral, (ij|kl), would contribute to **//at least two//** Fock matrix elements as:
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Thus a given integral, (ij|kl), would contribute to <b><i>at least two</i></b> Fock matrix elements as:
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<img src="./figures/fock-contribution-1.png" height="25">
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```
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EQUATION
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F_{ij} \leftarrow +2 * D_{kl} (ij|kl)
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```
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and
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```
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EQUATION
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F_{ik} \leftarrow - D_{jl} (ij|kl).
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```
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<img src="./figures/fock-contribution-2.png" height="25">
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## Handling Permutational Symmetry
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The most difficult aspect of the out-of-core algorithm is the fact that file contains only the permutationally unique integrals,
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*(ij|kl)*, such that:
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```
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EQUATION
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i \geq j,\ \ \ \ \ k \geq l,\ \ \ \ \ \ {\rm and}\ \ \ \ \ \ ij \geq kl,
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```
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<img src="./figures/index-restrictions.png" height="25">
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where
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```
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EQUATION
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ij \equiv i(i+1)/2 + j\ \ \ \ \ \ {\rm and} \ \ \ \ \ \ kl \equiv k(k+1)/2 + l.
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```
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<img src="./figures/compound-indices.png" height="25">
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Thus, when determining the contribution of a given integral to various elements
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of the Fock matrix, one must consider all possible unique permutations of the
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indices, *i*, *j*, *k*, and *l*. Note, however, that coincidences among the
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indices can limit the number of possibilities. For example, if one encountered
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the integral *(22|11)*, it would contribute to a total of * **four** * Fock
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the integral *(22|11)*, it would contribute to a total of <b><i>four</i></b> Fock
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matrix elements, viz.
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```
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EQUATION
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F_{22} \leftarrow 2 D_{11} (22|11),\ \ \ F_{21} \leftarrow - D_{21} (22|11),\ \ \ F_{11} \leftarrow 2 D_{22} (22|11),\ \ \ {\rm and}\ \ \ F_{12} \leftarrow -D_{12} (22|11).
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```
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<img src="./figures/fock-contribution-3.png" height="25">
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All such cases must be included in the algorithm to obtain a correct Fock matrix.
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‎Project#11/figures/fock-matrix.png

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