Add SOS-MP2 gradients #2208
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Add SOS-MP2 gradients #2208
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This PR adds the kernels for SOS-MP2 gradients. Common infrastructure was used as much as possible.
With this PR, the WF_CORRELATION and RI_MP2 sections change slightly to prevent doubly set sections (especially with the still to be added RPA gradients) and complicated code paths. The CPHF section and the keywords EPS_CANONICAL and FREE_HFX_BUFFER are moved into their one CANONICAL_GRADIENTS section.
For reasons of efficiency of dot products, I interchanged rows and columns of the fm_mat_S matrix used in the whole RPA code base.