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ECP nuclear gradients#3210

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abussy merged 1 commit intocp2k:masterfrom
abussy:libgrpp
Jan 11, 2024
Merged

ECP nuclear gradients#3210
abussy merged 1 commit intocp2k:masterfrom
abussy:libgrpp

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@abussy abussy commented Jan 10, 2024

Added forces for calculations using ECPs and relying on the libgrpp library.

Note that the gradient routines from libgrpp have proven to be numerically unstable. To avoid any issue, we instead calculate the derivatives from the integrals up to angular momentum l_max + 1, and we exploit the properties of Cartesian GTOs (see src/aobasis/ai_derivatives.F).

The infrastructure to directly use libgrpp gradients is already present, and it will be turned on as soon as the library stabilizes.

@abussy abussy merged commit 48d3695 into cp2k:master Jan 11, 2024
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