/dports/devel/ga/ga-5.8/global/examples/md_cluster/ |
H A D | mdstep.F | 63 tmass = rsc(i,3) 69 tmass = rsc(i,3) 81 tmass = rsc(i,3) 91 tmass = rsc(i,3) 99 tmass = rsc(i,3) 125 tmass = dftm 130 tmass = dftm 139 tmass = dftm 146 tmass = dftm
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | pint_public.F | 50 REAL(kind=dp) :: tmass local 54 tmass = 0.0_dp 61 tmass = tmass + pint_env%mass((ia - 1)*3 + ic) 68 tmass = tmass/3.0_dp 69 com_r(:) = com_r(:)/tmass
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | pint_public.F | 51 REAL(kind=dp) :: tmass local 55 tmass = 0.0_dp 62 tmass = tmass + pint_env%mass((ia - 1)*3 + ic) 69 tmass = tmass/3.0_dp 70 com_r(:) = com_r(:)/tmass
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | rmrottr.f90 | 29 real*8 :: tmass local 33 call centerofmass(natoms,c,mass,tmass,COM) 81 vel_atom(1,i) = vel_atom(1,i) - rlm(1) / tmass - ram(1) 82 vel_atom(2,i) = vel_atom(2,i) - rlm(2) / tmass - ram(2) 83 vel_atom(3,i) = vel_atom(3,i) - rlm(3) / tmass - ram(3)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/ |
H A D | pspw_Lubin_water_analysis.F | 93 real*8 tmass,tcharge,ncharge 121 tmass=0.0d0 123 tmass=tmass+amass(ii) 128 GX=GX/tmass 129 GY=GY/tmass 130 GZ=GZ/tmass
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/ |
H A D | pspw_Lubin_water_analysis.F | 93 real*8 tmass,tcharge,ncharge 121 tmass=0.0d0 123 tmass=tmass+amass(ii) 128 GX=GX/tmass 129 GY=GY/tmass 130 GZ=GZ/tmass
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/qfitlib/tools/fortran/ |
H A D | matrices.F90 | 20 real(dp) :: tmass variable 51 tmass = tmass + mass(k)
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/dports/science/pcmsolver/pcmsolver-1.3.0/src/pedra/ |
H A D | pedra_utils.f90 | 62 subroutine wlkdin(cor, tmass, n, angmom, tinert, omega, cepval, cepvec, docopy, planar, linear) argument 66 real(kind=dp), intent(in) :: tmass(n) local 90 r2 = tmass(i) * dot_product(cor(i, :), cor(i, :)) 96 tinert(j, k) = tinert(j, k) - tmass(i)*cor(i,j)*cor(i,k)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | dipole.F | 35 real*8 tmass,tcharge,ncharge,pcharge 67 tmass=0.0d0 69 tmass=tmass+ion_amass(ii) 74 GX=GX/tmass 75 GY=GY/tmass 76 GZ=GZ/tmass 386 tmass=0.0d0 388 tmass=tmass+ion_amass(ii) 393 GX=GX/tmass 394 GY=GY/tmass [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
H A D | dipole.F | 35 real*8 tmass,tcharge,ncharge,pcharge 67 tmass=0.0d0 69 tmass=tmass+ion_amass(ii) 74 GX=GX/tmass 75 GY=GY/tmass 76 GZ=GZ/tmass 388 tmass=0.0d0 390 tmass=tmass+ion_amass(ii) 395 GX=GX/tmass 396 GY=GY/tmass [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/marat/amber-helper/ |
H A D | amber_params.fh | 2 integer tbond,tmass,tangle,tdihedral,timproper,tnonbond 4 parameter(tmass=2)
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H A D | main.F | 96 else if(itype.eq.tmass) then 139 itype = tmass
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/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/marat/amber-helper/ |
H A D | amber_params.fh | 2 integer tbond,tmass,tangle,tdihedral,timproper,tnonbond 4 parameter(tmass=2)
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H A D | main.F | 96 else if(itype.eq.tmass) then 139 itype = tmass
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/dports/cad/impact/Impact/src/j3d/ |
H A D | _Node.java | 44 public JTextField tmass,txi,tyi,tzi,txyi,tyzi,txzi; field in _Node 175 tmass = new JTextField(M==null?"":M+""); in getEditPanel() 305 tmass.requestFocus(); in getEditPanel() 306 tmass.selectAll(); in getEditPanel() 313 p7.add(tmass, BorderLayout.CENTER); in getEditPanel() 314 tmass.addKeyListener(new KeyAdapter() { in getEditPanel() 444 if(tmass.getText().trim().length()!=0)M=new Float(tmass.getText());else M=null; in jButton1_actionPerformed()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
H A D | gmx_dos.cpp | 281 double rho, dt, Vsum, V, tmass, dostot, dos2; in gmx_dos() local 357 tmass = 0; in gmx_dos() 360 tmass += top.atoms.atom[index[i]].m; in gmx_dos() 528 Delta = ((2 * DoS0 / (9 * Natom)) * std::sqrt(M_PI * BOLTZ * Temp * Natom / tmass) in gmx_dos() 536 rho = (tmass * AMU) / (V * NANO * NANO * NANO); in gmx_dos() 543 fprintf(fplog, "tmass = %g amu\n", tmass); in gmx_dos() 590 …fprintf(fplog, "Diffusion coefficient from DoS %g 10^-5 cm^2/s\n", 1000 * DoS0 / (12 * tmass * bet… in gmx_dos()
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H A D | gmx_density.cpp | 137 real tmass, mm; in center_coords() local 140 tmass = 0; in center_coords() 151 tmass += mm; in center_coords() 159 com[m] /= tmass; in center_coords()
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H A D | gmx_densorder.cpp | 80 real tmass, mm; in center_coords() local 83 tmass = 0; in center_coords() 88 tmass += mm; in center_coords() 96 com[m] /= tmass; in center_coords()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
H A D | mdatom.h | 58 real tmass; member
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/dports/games/openclonk/openclonk-release-8.1-src/src/object/ |
H A D | C4GameObjects.cpp | 129 int tmass = std::max<int32_t>(obj1->Mass, 50); in CrossCheck() local 132 obj1->Fling(obj2->xdir * 50 / tmass, -Abs(obj2->ydir / 2) * 50 / tmass, false); in CrossCheck()
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/dports/science/tinker/tinker/source/ |
H A D | vibbig.f | 1184 real*8 tmass,sum local 1205 tmass = 0.0d0 1207 tmass = tmass + mass(i) 1213 u(3*i-2,1) = sqrt(mass(i)/tmass) 1217 u(3*i-1,2) = sqrt(mass(i)/tmass) 1221 u(3*i,3) = sqrt(mass(i)/tmass) 1236 xe(3*(i-1)+j) = xe(3*(i-1)+j) - cm(j)/tmass
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | energyoutput.h | 182 real tmass,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/control/ |
H A D | control.F | 1625 double precision Ixz,Iyz,Izz,Lmax,tmass 1680 tmass = dble(nion) 1681 Ixx = tyy_zz - ty*ty/tmass - tz*tz/tmass 1682 Iyy = txx_zz - tx*tx/tmass - tz*tz/tmass 1683 Izz = txx_yy - tx*tx/tmass - ty*ty/tmass 1684 Ixy = txy - tx*ty/tmass 1686 Ixz = txz - tx*tz/tmass 1688 Iyz = tyz - ty*tz/tmass
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/control/ |
H A D | control.F | 1584 double precision Ixz,Iyz,Izz,Lmax,tmass 1639 tmass = dble(nion) 1640 Ixx = tyy_zz - ty*ty/tmass - tz*tz/tmass 1641 Iyy = txx_zz - tx*tx/tmass - tz*tz/tmass 1642 Izz = txx_yy - tx*tx/tmass - ty*ty/tmass 1643 Ixy = txy - tx*ty/tmass 1645 Ixz = txz - tx*tz/tmass 1647 Iyz = tyz - ty*tz/tmass
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/dports/science/lammps/lammps-stable_29Sep2021/tools/createatoms/ |
H A D | createAtoms.f | 987 dimension Tmesh(200),pmesh(200),vcm(3,200),tmass(200),ekin(200), 1018 tmass(i)=0.0 1030 tmass(index)=tmass(index)+amass(it)*conmas 1035 vcm(j,i)=vcm(j,i)/tmass(i)
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