| /dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
| H A D | vibanal.h | 8 … const madness::Tensor<double>& hessian, madness::Tensor<double>& normalmodes,
12 …ompute_reduced_mass(const madness::Molecule& molecule, const madness::Tensor<double>& normalmodes);
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| H A D | molecular_optimizer.h | 135 Tensor<double> normalmodes; in optimize_quasi_newton() local
137 target->molecule(),h,normalmodes); in optimize_quasi_newton()
187 Tensor<double> normalmodes; in optimize_quasi_newton() local
189 target->molecule(),h,normalmodes); in optimize_quasi_newton()
481 const Tensor<double>& hessian, Tensor<double>& normalmodes,
508 syev(mwhessian,normalmodes,freq);
518 const Tensor<double>& normalmodes) { in compute_reduced_mass() argument
522 Tensor<double> L=copy(normalmodes); in compute_reduced_mass()
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| H A D | vibanal.cc | 14 const Tensor<double>& hessian, Tensor<double>& normalmodes, in compute_frequencies() argument
41 syev(mwhessian,normalmodes,freq); in compute_frequencies()
50 Tensor<double> compute_reduced_mass(const Molecule& molecule, const Tensor<double>& normalmodes) { in compute_reduced_mass() argument
54 Tensor<double> L=copy(normalmodes); in compute_reduced_mass()
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| H A D | nemo.cc | 1038 Tensor<double> normalmodes; in hessian() local
1039 Tensor<double> frequencies=compute_frequencies(molecule(),hessian,normalmodes,false,hessdebug); in hessian()
1048 frequencies=compute_frequencies(molecule(),hessian, normalmodes,true,hessdebug); in hessian()
1049 Tensor<double> intensities=compute_IR_intensities(normalmodes,dens_pt); in hessian()
1050 Tensor<double> reducedmass=compute_reduced_mass(molecule(),normalmodes); in hessian()
1600 Tensor<double> Nemo::compute_IR_intensities(const Tensor<double>& normalmodes, in compute_IR_intensities() argument
1606 Tensor<double> DL=inner(D,normalmodes); in compute_IR_intensities()
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| H A D | nemo.h | 252 Tensor<double> compute_IR_intensities(const Tensor<double>& normalmodes,
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/inputs/ |
| H A D | simulation.py | 43 from ipi.inputs.normalmodes import InputNormalModes
44 from ipi.engine.normalmodes import NormalModes
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| H A D | normalmodes.py | 25 from ipi.engine.normalmodes import *
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| H A D | README | 17 - normalmodes.py: Creates the objects that deal with the normal mode
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/engine/ |
| H A D | README | 13 - normalmodes.py: Deals with the normal mode transformations.
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| H A D | simulation.py | 44 from ipi.engine.normalmodes import NormalModes
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| H A D | initializer.py | 46 from ipi.engine.normalmodes import NormalModes
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| H A D | thermostats.py | 53 from ipi.engine.normalmodes import NormalModes
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| /dports/science/gromacs/gromacs-2021.4/src/external/vmd_molfile/ |
| H A D | molfile_plugin.h | 313 float *normalmodes; /**< matrix(ncart*ncart) of normal modes */ member
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| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/include/ |
| H A D | molfile_plugin.h | 416 float *normalmodes; /**< matrix(ncart*ncart) of normal modes */ member
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| /dports/science/py-rmf/rmf-1.3.1/plugins/vmd/include/ |
| H A D | molfile_plugin.h | 366 float *normalmodes; /**< matrix(ncart*ncart) of normal modes */ member
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| /dports/science/plumed/plumed2-2.7.2/src/molfile/ |
| H A D | molfile_plugin.h | 457 float *normalmodes; /**< matrix(ncart*ncart) of normal modes */ member
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| /dports/science/rmf/rmf-1.3.1/plugins/vmd/include/ |
| H A D | molfile_plugin.h | 366 float *normalmodes; /**< matrix(ncart*ncart) of normal modes */ member
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/molfile/ |
| H A D | molfile_plugin.h | 461 float *normalmodes; /**< matrix(ncart*ncart) of normal modes */ member
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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 | 589 hessian_data->normalmodes[i] = data->normal_modes[i]; in read_gamess_rundata()
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