Skip to content

Commit

Permalink
Restore previous DF_FITTING_CONDITION default
Browse files Browse the repository at this point in the history
The value for ```DF_FITTING_CONDITION``` used by the code was changed in psi4#1446, which resulted in a change of numerical values. This PR restores the previously used threshold. See discussion in psi4#1350 and on Slack.
  • Loading branch information
susilehtola committed Jan 10, 2019
1 parent 97a38dc commit d4c7a0b
Showing 1 changed file with 3 additions and 4 deletions.
7 changes: 3 additions & 4 deletions psi4/src/read_options.cc
Expand Up @@ -1224,8 +1224,7 @@ int read_options(const std::string &name, Options &options, bool suppress_printi
options.add_double("SCF_MEM_SAFETY_FACTOR", 0.75);
/*- SO orthogonalization: symmetric or canonical? -*/
options.add_str("S_ORTHOGONALIZATION", "SYMMETRIC", "SYMMETRIC CANONICAL");
/*- Minimum S matrix eigenvalue to be used before compensating for linear
dependencies. -*/
/*- Minimum S matrix eigenvalue to allow before linear dependencies are removed. -*/
options.add_double("S_TOLERANCE", 1E-7);
/*- Minimum absolute value below which TEI are neglected. -*/
options.add_double("INTS_TOLERANCE", 0.0);
Expand Down Expand Up @@ -1404,8 +1403,8 @@ int read_options(const std::string &name, Options &options, bool suppress_printi
options.add_int("DF_INTS_NUM_THREADS", 0);
/*- IO caching for CP corrections, etc !expert -*/
options.add_str("DF_INTS_IO", "NONE", "NONE SAVE LOAD");
/*- Fitting Condition !expert -*/
options.add_double("DF_FITTING_CONDITION", 1.0E-12);
/*- Fitting Condition, i.e. eigenvalue threshold for RI basis. Analogous to S_TOLERANCE !expert -*/
options.add_double("DF_FITTING_CONDITION", 1.0E-10);
/*- FastDF Fitting Metric -*/
options.add_str("DF_METRIC", "COULOMB", "COULOMB EWALD OVERLAP");
/*- FastDF SR Ewald metric range separation parameter -*/
Expand Down

0 comments on commit d4c7a0b

Please sign in to comment.