| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | compute_pressure.cpp | 127 nvirial = 0; in ComputePressure()
160 nvirial = 0; in init()
163 if (pairflag && force->pair) nvirial++; in init()
170 if (modify->fix[i]->virial_flag) nvirial++; in init()
172 if (nvirial) { in init()
173 vptr = new double*[nvirial]; in init()
174 nvirial = 0; in init()
179 vptr[nvirial++] = force->dihedral->virial; in init()
181 vptr[nvirial++] = force->improper->virial; in init()
185 vptr[nvirial++] = modify->fix[i]->virial; in init()
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| H A D | compute_pressure.h | 70 int nvirial,dimension;
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | compute_pressure.cpp | 136 nvirial = 0; in ComputePressure()
186 nvirial = 0; in init()
189 if (pairhybridflag && force->pair) nvirial++; in init()
190 if (pairflag && force->pair) nvirial++; in init()
192 if (bondflag && force->bond) nvirial++; in init()
193 if (angleflag && force->angle) nvirial++; in init()
201 if (nvirial) { in init()
202 vptr = new double*[nvirial]; in init()
203 nvirial = 0; in init()
207 vptr[nvirial++] = pairhybrid->virial; in init()
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| H A D | compute_pressure.h | 38 int nvirial, dimension; variable
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| /dports/science/lammps/lammps-stable_29Sep2021/src/BOCS/ |
| H A D | compute_pressure_bocs.cpp | 111 nvirial = 0; in ComputePressureBocs()
150 nvirial = 0; in init()
153 if (pairflag && force->pair) nvirial++; in init()
155 if (bondflag && force->bond) nvirial++; in init()
156 if (angleflag && force->angle) nvirial++; in init()
164 if (fix[i]->thermo_virial) nvirial++; in init()
167 if (nvirial) { in init()
168 vptr = new double*[nvirial]; in init()
169 nvirial = 0; in init()
174 vptr[nvirial++] = force->dihedral->virial; in init()
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| H A D | compute_pressure_bocs.h | 57 int nvirial, dimension; variable
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
| H A D | mc_ensembles.F | 1182 iunit, ivirial, iw, nbins, nchain_total, nintegral_divisions, nmol_types, nvirial, & local
1235 exp_min_val=exp_min_val, nvirial=nvirial, &
1300 iprint = FLOOR(REAL(nvirial, KIND=dp)/100.0_dp)
1310 DO ivirial = 1, nvirial
1384 WRITE (iw, '(A,I6,A,I6)') ' Done with config ', ivirial, ' out of ', nvirial
1389 mayer(:, :) = mayer(:, :)/REAL(nvirial, dp)
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| H A D | mc_types.F | 86 INTEGER :: nvirial component
381 SUBROUTINE get_mc_par(mc_par, nstep, nvirial, iuptrans, iupcltrans, iupvolume, & argument
400 INTEGER, INTENT(OUT), OPTIONAL :: nstep, nvirial, iuptrans, iupcltrans, & local
437 IF (PRESENT(nvirial)) nvirial = mc_par%nvirial
1320 CALL section_vals_val_get(mc_section, "NVIRIAL", i_val=mc_par%nvirial)
1569 mc_par%nvirial
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
| H A D | mc_ensembles.F | 1183 iunit, ivirial, iw, nbins, nchain_total, nintegral_divisions, nmol_types, nvirial, & local
1236 exp_min_val=exp_min_val, nvirial=nvirial, &
1301 iprint = FLOOR(REAL(nvirial, KIND=dp)/100.0_dp)
1311 DO ivirial = 1, nvirial
1385 WRITE (iw, '(A,I6,A,I6)') ' Done with config ', ivirial, ' out of ', nvirial
1390 mayer(:, :) = mayer(:, :)/REAL(nvirial, dp)
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| H A D | mc_types.F | 86 INTEGER :: nvirial component
381 SUBROUTINE get_mc_par(mc_par, nstep, nvirial, iuptrans, iupcltrans, iupvolume, & argument
400 INTEGER, INTENT(OUT), OPTIONAL :: nstep, nvirial, iuptrans, iupcltrans, & local
437 IF (PRESENT(nvirial)) nvirial = mc_par%nvirial
1320 CALL section_vals_val_get(mc_section, "NVIRIAL", i_val=mc_par%nvirial)
1569 mc_par%nvirial
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| /dports/science/plumed/plumed2-2.7.2/src/cltools/ |
| H A D | Driver.cpp | 1085 Pbc pbc; pbc.setBox( box ); Tensor nvirial; in evaluateNumericalDerivatives() local
1103 nvirial(i,k) = ( bias - base ) / delta; in evaluateNumericalDerivatives()
1105 nvirial=-matmul(box.transpose(),nvirial); in evaluateNumericalDerivatives()
1106 for(unsigned i=0; i<3; i++) for(unsigned k=0; k<3; k++) numder[3*natoms+3*i+k] = nvirial(i,k); in evaluateNumericalDerivatives()
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