Implementation of the ddX continuum solvation library #235
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This was referenced Mar 12, 2025
thfroitzheim
requested changes
Mar 15, 2025
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
awvwgk
requested changes
Mar 25, 2025
src/tblite/api/solvation.f90
Outdated
| @@ -82,15 +84,15 @@ function new_cpcm_solvation_epsilon_api(verr, vmol, eps) result(vcont) & | |||
| end if | |||
| call c_f_pointer(vmol, mol) | |||
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| solvmodel%cpcm = cpcm_input(eps) | |||
| solvmodel%ddx = ddx_input(eps, model) | |||
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Does the model input get checked?
test/unit/declared_symbols.txt
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Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
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Summary
With this pull request, an implementation of the ddX continuum solvation library (https://github.com/ddsolvation/ddX) is added, enabling the general use of the domain decomposition formalism for the three solvation models COSMO, PCM, and LPB.
Key changes
The legacy implementation (
cpcm.f90andcpcm_dd.f90) has been removed and replaced with a ddX interface, which is automatically invoked when one of the flags--cosmo,--pcm, or--lpbis set. Consequently, all cpcm flags and references in the existing code structure have been adapted to now globally read ddX.Furthermore, the issue of ddCOSMO being non-variational (issue #1159) has been resolved, and unit tests have been added for maintenance.
Remarks
Some minor modifications have been made to the ddX subroutine
allocate_stateto address an issue with missing variable initialization. The ddX developers have been informed about this issue and are currently working on a global solution, which will be included in an upcoming separate pull request.While ddX is preferably built with CMake at the moment, a Meson build system has been set up and is currently in the queue to be merged into the ddX library (see PR: ddsolvation/ddX#157).
Once the pull request is approved, this new implementation will support both CMake and Meson.