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votca / xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
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Gaussian checkpoint writer #649

Closed rubengerritsen closed 3 years ago

rubengerritsen commented 3 years ago

A new tool that converts a .orb file to a .fchk (formatted gaussian checkpoint) file, fix #617.

The file specification for the .fchk file on the Gaussian website is very limited, the email from the gaussian people helped a bit, but also didn't contain everything I needed. What I did to get the order, multipliers etc. right is run a dft calculation with psi4, run exactly the same calculation with xtp and compare the votca generated .fchk file with the .fchk output file of psi4. Hence if the psi4 implementation is correct, this one is as well. I couldn't think of any other way to verify the correctness of the implementation. If someone has a good idea please let me know.

Also I still need to add a unit test.

rubengerritsen commented 3 years ago

@votca-bot format

junghans commented 3 years ago

@votca-bot copyright

JensWehner commented 3 years ago

@votca-bot changelog: implement fchk writer

codecov[bot] commented 3 years ago

Codecov Report

Merging #649 (9900a92) into master (e549fe0) will increase coverage by 0.2%. The diff coverage is 87.8%.

Impacted file tree graph

@@           Coverage Diff            @@
##           master    #649     +/-   ##
========================================
+ Coverage    53.1%   53.3%   +0.2%     
========================================
  Files         292     296      +4     
  Lines       27867   28064    +197     
========================================
+ Hits        14798   14978    +180     
- Misses      13069   13086     +17
Impacted Files Coverage Δ
src/libxtp/tools/mol2orb.h 0.0% <ø> (ø)
src/libxtp/tools/orb2fchk.cc 0.0% <0.0%> (ø)
src/libxtp/tools/orb2fchk.h 0.0% <0.0%> (ø)
src/libxtp/tools/orb2mol.h 0.0% <ø> (ø)
src/tools/xtp_tools.cc 26.5% <0.0%> (ø)
src/libxtp/gaussianwriter.cc 98.2% <98.2%> (ø)
include/votca/xtp/aobasis.h 91.6% <100.0%> (+5.9%) :arrow_up:
include/votca/xtp/gaussianwriter.h 100.0% <100.0%> (ø)
src/libxtp/factories/toolfactory.cc 100.0% <100.0%> (ø)
... and 4 more

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JensWehner commented 3 years ago

@votca-bot format

rubengerritsen commented 3 years ago

@votca-bot format