Added functionality to print Mos on grid #68
Merged
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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_gridfunctions, integrating them into the codebase, and updating the header file accordingly.New functionality for writing molecular orbitals on a grid:
write_mo_gridfunctions inwrite.cppto 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.write_mo_gridfunction signatures inwrite.hfor both float and double grid/weight arrays.Dependency and header updates:
jellium_ints.hheader inwrite.hto support the new functionality.