| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | virial_types.F | 47 TYPE(virial_type), POINTER :: virial component
89 SUBROUTINE sym_virial(virial) argument
90 TYPE(virial_type), POINTER :: virial local
149 SUBROUTINE zero_virial(virial, reset) argument
151 TYPE(virial_type), POINTER :: virial local
203 SUBROUTINE virial_set(virial, pv_total, pv_virial, pv_xc, pv_constraint, pv_kinetic, & argument
207 TYPE(virial_type), POINTER :: virial local
239 SUBROUTINE virial_create(virial) argument
241 TYPE(virial_type), POINTER :: virial local
262 SUBROUTINE virial_release(virial) argument
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | virial_types.F | 47 TYPE(virial_type), POINTER :: virial component
89 SUBROUTINE sym_virial(virial) argument
90 TYPE(virial_type), POINTER :: virial local
149 SUBROUTINE zero_virial(virial, reset) argument
151 TYPE(virial_type), POINTER :: virial local
203 SUBROUTINE virial_set(virial, pv_total, pv_virial, pv_xc, pv_constraint, pv_kinetic, & argument
207 TYPE(virial_type), POINTER :: virial local
239 SUBROUTINE virial_create(virial) argument
241 TYPE(virial_type), POINTER :: virial local
262 SUBROUTINE virial_release(virial) argument
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | virial_methods.F | 44 SUBROUTINE virial_update(virial, subsys, para_env) argument
45 TYPE(virial_type), INTENT(INOUT) :: virial local
75 SUBROUTINE virial_evaluate(atomic_kind_set, particle_set, local_particles, & argument
81 TYPE(virial_type), INTENT(INOUT) :: virial local
159 SUBROUTINE write_stress_components(virial, iounit) argument
160 TYPE(virial_type), INTENT(IN) :: virial local
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| H A D | manybody_quip.F | 74 REAL(kind=dp) :: lattice(3, 3), virial(3, 3) local
196 SUBROUTINE quip_add_force_virial(fist_nonbond_env, force, virial) argument
198 REAL(KIND=dp) :: force(:, :), virial(3, 3) local
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| H A D | ewald_methods_tb.F | 84 gmcharge, mcharge, calculate_forces, virial, use_virial, atprop) argument
93 TYPE(virial_type), POINTER :: virial local
348 SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial, atprop) argument
355 TYPE(virial_type), POINTER :: virial local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | virial_methods.F | 44 SUBROUTINE virial_update(virial, subsys, para_env) argument
45 TYPE(virial_type), INTENT(INOUT) :: virial local
75 SUBROUTINE virial_evaluate(atomic_kind_set, particle_set, local_particles, & argument
81 TYPE(virial_type), INTENT(INOUT) :: virial local
159 SUBROUTINE write_stress_components(virial, iounit) argument
160 TYPE(virial_type), INTENT(IN) :: virial local
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| H A D | manybody_quip.F | 74 REAL(kind=dp) :: lattice(3, 3), virial(3, 3) local
196 SUBROUTINE quip_add_force_virial(fist_nonbond_env, force, virial) argument
198 REAL(KIND=dp) :: force(:, :), virial(3, 3) local
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| H A D | ewald_methods_tb.F | 84 gmcharge, mcharge, calculate_forces, virial, use_virial, atprop) argument
93 TYPE(virial_type), POINTER :: virial local
348 SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial, atprop) argument
355 TYPE(virial_type), POINTER :: virial local
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/gpu/ |
| H A D | lal_aux_fun1.h | 46 #define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ argument
92 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid, \ argument
144 #define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ argument
175 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid, \ argument
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| H A D | lal_coul_long.cu | 34 #define store_answers_lq(f, e_coul, virial, ii, inum, tid, \ argument
91 #define store_answers_lq(f, e_coul, virial, ii, inum, tid, \ argument
152 acctyp virial[6]; in k_coul_long() local
240 acctyp virial[6]; in k_coul_long_fast() local
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| H A D | lal_ellipsoid_extra.h | 46 #define store_answers_t(f, tor, energy, virial, ii, astride, tid, \ argument
99 #define acc_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ argument
151 #define store_answers_t(f, tor, energy, virial, ii, astride, tid, \ argument
186 #define acc_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ argument
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
| H A D | forceoutput.h | 153 void addVirialContribution(const matrix virial) in addVirialContribution()
176 void addVirialContribution(const RVec virial) in addVirialContribution()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/TALLY/ |
| H A D | compute_stress_tally.h | 49 double *virial; variable
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/gpu/ |
| H A D | lal_aux_fun1.h | 213 #define store_answers(f, energy, virial, ii, inum, tid, \ argument
267 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid, \ argument
371 #define store_answers(f, energy, virial, ii, inum, tid, \ argument
449 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid, \ argument
545 #define store_answers(f, energy, virial, ii, inum, tid, \ argument
551 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid, \ argument
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| H A D | lal_dipole_lj.cu | 36 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid, \ argument
102 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid, \ argument
195 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid, \ argument
241 acctyp energy, e_coul, virial[6]; in k_dipole_lj() local
451 acctyp energy, e_coul, virial[6]; in k_dipole_lj_fast() local
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| H A D | lal_ellipsoid_extra.h | 47 #define store_answers_t(f, tor, energy, virial, ii, astride, tid, \ argument
111 #define acc_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ argument
164 #define store_answers_t(f, tor, energy, virial, ii, astride, tid, \ argument
199 #define acc_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \ argument
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| /dports/science/gromacs/gromacs-2021.4/docs/reference-manual/functions/ |
| H A D | long-range-vdw.rst | 94 .. _virial: target
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| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-5.0.2.diff/PW/src/ |
| H A D | plugin_forces.f90 | 31 REAL(DP) :: virial(3,3) local
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| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-6.2.diff/PW/src/ |
| H A D | plugin_ext_forces.f90 | 30 REAL(DP) :: virial(3,3) local
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/ |
| H A D | helper.cpp | 34 VectorOfSizeSix virial) in ProcessVirialTerm()
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/ |
| H A D | helper.cpp | 6 VectorOfSizeSix virial) in ProcessVirialTerm()
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/ |
| H A D | helper.cpp | 34 VectorOfSizeSix virial) in ProcessVirialTerm()
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| /dports/science/plumed/plumed2-2.7.2/regtest/basic/rt-make-wrappers/ |
| H A D | main.cpp | 95 std::vector<double> virial(9,0.0); in testme() local
117 std::vector<double> virial(9,0.0); in testme() local
138 std::vector<double> virial(9,0.0); in testmecpp() local
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| /dports/science/plumed/plumed2-2.7.2/src/isdb/ |
| H A D | Jcoupling.cpp | 348 Tensor virial; in calculate() local
378 Tensor virial; in calculate() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | compute_pressure.h | 43 double virial[6]; // ordering: xx,yy,zz,xy,xz,yz variable
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