Atomic polarization tensors via numerical differentiation#4287
Merged
oschuett merged 18 commits intocp2k:masterfrom Jul 21, 2025
Merged
Atomic polarization tensors via numerical differentiation#4287oschuett merged 18 commits intocp2k:masterfrom
oschuett merged 18 commits intocp2k:masterfrom
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fstein93
reviewed
Jul 12, 2025
| !> \author Leo Decking, Hossam Elgabarty | ||
| ! ************************************************************************************************** | ||
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| MODULE qs_apt_fdiff_types |
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Does it make sense to move these definitions into the module qs_apt_fdiff_methods?
oschuett
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Jul 12, 2025
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Please add your new Fortran source files to src/CMakeLists.txt so CMake can find them. |
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Thanks for the PR :) I was wondering if you did happen to compare the APTs and the nuclear charge (sum average of the trace of APT) between analytical and numerical methods. If so, how close are they? Best, |
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Implement atomic polarization tensors as numerical derivatives of the forces with respect to an external electric field.
The differentiation is performed using symmetric differences, requiring a total of six force calculations under external e-field. This is much faster than analytic DFPT-based calculations.
Although this is not a DFPT calculation, for the sake of user convenience the calculation is requested using a new keyword "APT_FD" under the DCDR section. The electric field strength can be set with "APT_FD_DE".
Best regards,
Leo Decking and Hossam Elgabarty