| /dports/science/tinker/tinker/source/ |
| H A D | numgrad.f | 20 subroutine numgrad (fvalue,g,eps) subroutine
23 integer i
24 real*8 fvalue,eps
25 real*8 f,f0,old
26 real*8 g(3,*)
27 logical twosided
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| /dports/science/dynare/dynare-4.6.4/contrib/ms-sbvar/TZcode/MatlabFiles/ |
| H A D | numgradorig.m | 1 function [g, badg] = numgrad(fcn,x,varargin) function
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| H A D | numgrad.m | 1 function [grdd, badg] = numgrad(fcn,x0,varargin) function
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| /dports/science/dynare/dynare-4.6.4/tests/optimizers/ |
| H A D | optimizer_function_wrapper.m | 9 numgrad = 2; variable
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| /dports/science/dynare/dynare-4.6.4/matlab/optimization/ |
| H A D | dynare_minimize_objective.m | 234 numgrad = options_.gradient_method; variable
250 numgrad = options_list{i,2}; variable
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| /dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/ |
| H A D | api.f90 | 40 logical :: numgrad = .false. component
60 logical :: noabc, numgrad component
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| /dports/science/octopus/octopus-10.5/external_libs/dftd3/ |
| H A D | api.f90 | 40 logical :: numgrad = .false. component
60 logical :: noabc, numgrad component
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/ |
| H A D | api.f90 | 40 logical :: numgrad = .false. component
62 logical :: noabc, numgrad component
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| /dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/prg/ |
| H A D | main.f90 | 83 logical numgrad variable
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| /dports/science/dynare/dynare-4.6.4/contrib/ms-sbvar/switch_dw/state_space/sbvar/ |
| H A D | dw_csminwel.c | 519 static int numgrad(double *g, double *x, int n, in numgrad() function
559 static int numgrad(double *g, double *x, int n, in numgrad() function
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | geometry.cpp | 65 bool numgrad; member
458 bool numgrad=settings.get_bool("NumGrad"); in main_guarded() local
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | geometry.cpp | 65 bool numgrad; member
458 bool numgrad=settings.get_bool("NumGrad"); in main_guarded() local
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| /dports/science/openbabel/openbabel-3.1.1/src/forcefields/ |
| H A D | forcefieldghemical.cpp | 1170 vector3 numgrad, anagrad, err; in ValidateGradients() local
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| H A D | forcefieldgaff.cpp | 1484 vector3 numgrad, anagrad, err; in ValidateGradients() local
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| H A D | forcefielduff.cpp | 1832 vector3 numgrad, anagrad, err; in ValidateGradients() local
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| H A D | forcefieldmmff94.cpp | 4345 vector3 numgrad, anagrad, err; in ValidateGradients() local
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
| H A D | dispdftd3.F90 | 34 logical :: threebody, numgrad component
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| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
| H A D | gamessplugin.c | 4084 int numgrad=0; in get_gradient() local
4140 int numgrad=0; in get_final_gradient() local
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| /dports/math/R-cran-rgenoud/rgenoud/src/ |
| H A D | gradient.cpp | 154 void numgrad(SEXP fn, SEXP rho, in numgrad() function
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | forcefield.cpp | 1139 vector3 OBForceField::ValidateGradientError(vector3 &numgrad, vector3 &anagrad) in ValidateGradientError()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 26401 SWIGEXPORT SEXP R_swig_OBForceField_ValidateGradientError ( SEXP self, SEXP numgrad, SEXP anagrad, … in R_swig_OBForceField_ValidateGradientError()
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