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Searched refs:tmass (Results 1 – 25 of 66) sorted by relevance

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/dports/devel/ga/ga-5.8/global/examples/md_cluster/
H A Dmdstep.F63 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dpint_public.F50 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
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dpint_public.F51 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
/dports/science/xtb/xtb-6.4.1/src/
H A Drmrottr.f9029 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/
H A Dpspw_Lubin_water_analysis.F93 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/
H A Dpspw_Lubin_water_analysis.F93 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
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/qfitlib/tools/fortran/
H A Dmatrices.F9020 real(dp) :: tmass variable
51 tmass = tmass + mass(k)
/dports/science/pcmsolver/pcmsolver-1.3.0/src/pedra/
H A Dpedra_utils.f9062 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A Ddipole.F35 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/
H A Ddipole.F35 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/marat/amber-helper/
H A Damber_params.fh2 integer tbond,tmass,tangle,tdihedral,timproper,tnonbond
4 parameter(tmass=2)
H A Dmain.F96 else if(itype.eq.tmass) then
139 itype = tmass
/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/marat/amber-helper/
H A Damber_params.fh2 integer tbond,tmass,tangle,tdihedral,timproper,tnonbond
4 parameter(tmass=2)
H A Dmain.F96 else if(itype.eq.tmass) then
139 itype = tmass
/dports/cad/impact/Impact/src/j3d/
H A D_Node.java44 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()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/
H A Dgmx_dos.cpp281 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()
H A Dgmx_density.cpp137 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()
H A Dgmx_densorder.cpp80 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()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/
H A Dmdatom.h58 real tmass; member
/dports/games/openclonk/openclonk-release-8.1-src/src/object/
H A DC4GameObjects.cpp129 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()
/dports/science/tinker/tinker/source/
H A Dvibbig.f1184 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
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Denergyoutput.h182 real tmass,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/control/
H A Dcontrol.F1625 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/control/
H A Dcontrol.F1584 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
/dports/science/lammps/lammps-stable_29Sep2021/tools/createatoms/
H A DcreateAtoms.f987 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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