| /dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/utils/ |
| H A D | nmtransform.py | 37 def mk_nm_matrix(nbeads): argument
106 def __init__(self, nbeads): argument
193 def __init__(self, nbeads, natoms): argument
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/ipi/engine/ |
| H A D | initializer.py | 179 def init_beads(iif, nbeads): argument
204 def init_vector(iif, nbeads, momenta=False): argument
293 def __init__(self, nbeads=0, queue=None): argument
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| H A D | beads.py | 73 def __init__(self, natoms, nbeads): argument
83 def resize(self, natoms, nbeads): argument
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| H A D | forces.py | 361 def __init__(self, model, nbeads=0, weight=1.0): argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/string/ |
| H A D | string.F | 917 subroutine zts_linear_fit(nvar,nbeads,Y,Xin,wrk) argument
924 integer nbeads local
961 subroutine zts_spline_fit(nvar,nbeads,Y,Xin,dg) argument
968 integer nbeads local
1386 subroutine zts_akima_fit(nvar,nbeads,Y,Xin,dg) argument
1393 integer nbeads local
1512 integer natoms, nbeads, middle,guess local
1600 subroutine zts_guessall(natoms,nbeads,coords,geom) argument
1603 integer natoms, nbeads, geom local
1655 integer natoms, nbeads, geom local
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/string/ |
| H A D | string.F | 914 subroutine zts_linear_fit(nvar,nbeads,Y,Xin,wrk) argument
921 integer nbeads local
958 subroutine zts_spline_fit(nvar,nbeads,Y,Xin,dg) argument
965 integer nbeads local
1383 subroutine zts_akima_fit(nvar,nbeads,Y,Xin,dg) argument
1390 integer nbeads local
1504 subroutine zts_guess(natoms,nbeads,middle,coords,guess) argument
1507 integer natoms, nbeads, middle,guess local
1595 subroutine zts_guessall(natoms,nbeads,coords,geom) argument
1598 integer natoms, nbeads, geom local
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/neb/ |
| H A D | neb_utils.F | 145 subroutine neb_project_gradient(nion,nbeads,t,g) argument
147 integer nion,nbeads local
176 subroutine neb_add_spring_gradient(nbeads,nion,c,t,k,gs) argument
178 integer nbeads,nion local
227 subroutine neb_tangent(nbeads,nion,c,e,t) argument
229 integer nbeads,nion local
432 subroutine neb_tangent1(nbeads,nion,c,e,t) argument
434 integer nbeads,nion local
684 subroutine neb_initial_path(rtdb,bead_list,nbeads) argument
688 integer nbeads local
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mm/ |
| H A D | mm_neb.F | 16 integer nbeads local
121 integer nbeads local
270 integer taglen,i,ii,geom,geomlen,nbeads,nion local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mm/ |
| H A D | mm_neb.F | 16 integer nbeads local
121 integer nbeads local
270 integer taglen,i,ii,geom,geomlen,nbeads,nion local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/libcsg/ |
| H A D | topology.cc | 72 void Topology::CreateMoleculesByRange(string name, Index first, Index nbeads, in CreateMoleculesByRange()
170 map<string, Index> nbeads; in CheckMoleculeNaming() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/ |
| H A D | topology.cc | 72 void Topology::CreateMoleculesByRange(string name, Index first, Index nbeads, in CreateMoleculesByRange()
170 map<string, Index> nbeads; in CheckMoleculeNaming() local
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| /dports/devel/z88dk/z88dk/src/z80asm/lib/ |
| H A D | str.h | 107 /* set / append bytes */
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/neb/ |
| H A D | neb_utils.F | 142 integer i,index,nbeads,nion local
163 integer nion,nbeads local
257 integer nbeads,nion local
310 integer nbeads,nion local
523 integer nbeads,nion local
608 integer i,nbeads local
636 integer i,index,nbeads,nion local
746 integer nbeads local
782 integer nbeads local
1088 integer nbeads local
[all …]
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| H A D | neb_input.F | 23 integer nbeads local
586 integer ii,nion,nbeads local
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| H A D | neb_drv.F | 34 integer i,it,nbeads,nion,ng,m,nebsteps,neb_algorithm,algorithm local
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| /dports/science/qmcpack/qmcpack-3.11.0/src/Particle/ |
| H A D | Reptile.h | 59 IndexType direction, headindex, nbeads; variable
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | nwchemformat.cpp | 796 unsigned int nbeads = 0; in ReadNEBCalculation() local
900 unsigned int nbeads; in ReadZTSCalculation() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/libcsg/modules/io/ |
| H A D | xmltopologyreader.cc | 106 Index nbeads = it.getAttribute<Index>("nbeads"); in ParseMolecules() local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/ |
| H A D | qmmm_geom.F | 203 integer nbeads,i local
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| /dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/lib/ |
| H A D | nsgrid.cpp | 1378 __pyx_t_10MDAnalysis_3lib_6nsgrid_ns_int *nbeads; member
|