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@DuttaS12 DuttaS12 commented Jan 9, 2026

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This pull request introduces new functionality for writing molecular orbitals (MOs) on a grid to a file, including both single-precision and double-precision support. The main changes involve adding two overloaded write_mo_grid functions, integrating them into the codebase, and updating the header file accordingly.

New functionality for writing molecular orbitals on a grid:

  • Added two overloaded write_mo_grid functions in write.cpp to output molecular orbital values on a grid, supporting both float and double grid/weight arrays. These functions handle grid setup, basis evaluation, and file output.
  • Declared the new write_mo_grid function signatures in write.h for both float and double grid/weight arrays.

Dependency and header updates:

  • Included the jellium_ints.h header in write.h to support the new functionality.

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@Vaibhav-Chemistry Vaibhav-Chemistry left a comment

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Good job!

@Vaibhav-Chemistry Vaibhav-Chemistry merged commit d3cce76 into main Jan 9, 2026
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4 participants