ENH: Adds conv thresh for supermolec complex opt #776
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loriab
reviewed
Aug 7, 2017
psi4/src/psi4/optking/set_params.cc
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| Opt_params.conv_max_disp = 6.0e-4; Opt_params.i_max_disp = true; | ||
| Opt_params.conv_rms_disp = 4.0e-4; Opt_params.i_rms_disp = true; | ||
| } | ||
| if (Opt_params.general_conv == "GAU_VERYTIGHT") { |
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Whoops, that was meant to be an else if.
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can add to docs table (https://github.com/psi4/psi4/blob/master/doc/sphinxman/source/optking.rst) while you're at it.
loriab
reviewed
Aug 7, 2017
psi4/src/psi4/optking/set_params.cc
Outdated
| else if (Opt_params.general_conv == "GAU_VERYTIGHT") { | ||
| else if (Opt_params.general_conv == "INTERFRAG_GAU_TIGHT") { | ||
| Opt_params.i_untampered = true; | ||
| Opt_params.conv_max_DE = 1.0e-6; Opt_params.i_max_DE = true; |
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since you're changing two convcrit (disp) and actually adding one (dE), I might advocate just INTERFRAG_TIGHT or INTERMOL_TIGHT.
|
Yeah, I think I would prefer a new name like INTERMOL_TIGHT instead of
INTERFRAG_GAU_TIGHT. One reason is that this gives us more flexibility to
change it in the future as we get more experience.... I consider the
current thresholds only draft values for now.
…On Mon, Aug 7, 2017 at 4:30 PM, Lori A. Burns ***@***.***> wrote:
***@***.**** commented on this pull request.
------------------------------
In psi4/src/psi4/optking/set_params.cc
<#776 (comment)>:
> @@ -314,7 +314,15 @@ void set_params(void)
Opt_params.conv_max_disp = 6.0e-5; Opt_params.i_max_disp = true;
Opt_params.conv_rms_disp = 4.0e-5; Opt_params.i_rms_disp = true;
}
- else if (Opt_params.general_conv == "GAU_VERYTIGHT") {
+ else if (Opt_params.general_conv == "INTERFRAG_GAU_TIGHT") {
+ Opt_params.i_untampered = true;
+ Opt_params.conv_max_DE = 1.0e-6; Opt_params.i_max_DE = true;
+ Opt_params.conv_max_force = 1.5e-5; Opt_params.i_max_force = true;
+ Opt_params.conv_rms_force = 1.0e-5; Opt_params.i_rms_force = true;
+ Opt_params.conv_max_disp = 6.0e-4; Opt_params.i_max_disp = true;
+ Opt_params.conv_rms_disp = 4.0e-4; Opt_params.i_rms_disp = true;
+ }
+if (Opt_params.general_conv == "GAU_VERYTIGHT") {
can add to docs table (https://github.com/psi4/psi4/
blob/master/doc/sphinxman/source/optking.rst) while you're at it.
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<#776 (comment)>, or mute
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loriab
reviewed
Aug 7, 2017
psi4/src/read_options.cc
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| @@ -2419,7 +2419,7 @@ int read_options(const std::string &name, Options & options, bool suppress_print | |||
| /*- Set of optimization criteria. Specification of any MAX_*_G_CONVERGENCE | |||
| or RMS_*_G_CONVERGENCE options will append to overwrite the criteria set here | |||
| unless |optking__flexible_g_convergence| is also on. See Table :ref:`Geometry Convergence <table:optkingconv>` for details. -*/ | |||
| options.add_str("G_CONVERGENCE", "QCHEM", "QCHEM MOLPRO GAU GAU_LOOSE GAU_TIGHT GAU_VERYTIGHT TURBOMOLE CFOUR NWCHEM_LOOSE"); | |||
| options.add_str("G_CONVERGENCE", "QCHEM", "QCHEM MOLPRO GAU GAU_LOOSE GAU_TIGHT INTERFRAG_GAU_TIGHT GAU_VERYTIGHT TURBOMOLE CFOUR NWCHEM_LOOSE"); | |||
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going to have to change kw here, too.
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@dsirianni Can you patch this so we can get it in?
andysim
approved these changes
Aug 12, 2017
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Description
Adds convergence threshold option for geometry optimization of supermolecular complexes which is slight relaxation of
g_convergence gau_tightcriteria which allows for:max_dispandrms_dispdisplacement criteria.These criteria allow for successful optimization on flat potential surfaces, especially those associated with interfragment (supermolecular) geometry optimizations.
Todos
Adds
interfrag_gau_tightvalue tog_convergenceOPTKING convergence threshold control keyword.g_convergencecomponents.Questions
interfrag_gau_tightvs.gau_tight_interfrag? One one hand, it's a modification ofgau_tight, but on the other hand, it has no counterpart within the Gaussian package.Status