| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
| H A D | ai_angmom.F | 48 SUBROUTINE angmom(la_max, npgfa, zeta, rpgfa, la_min, & subroutine
51 INTEGER, INTENT(IN) :: la_max, npgfa
52 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zeta, rpgfa
53 INTEGER, INTENT(IN) :: la_min, lb_max, npgfb
54 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zetb, rpgfb
55 REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac, rbc
58 INTEGER :: ax, ay, az, bx, by, bz, i, ipgf, j, &
59 jpgf, la, la_start, lb, na, nb
60 REAL(KIND=dp) :: dab, f0, f1, f2, f3, fx, fy, fz, rab2, &
62 … REAL(KIND=dp), DIMENSION(3) :: ac1, ac2, ac3, bc1, bc2, bc3, rab, rap, &
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
| H A D | ai_angmom.F | 48 SUBROUTINE angmom(la_max, npgfa, zeta, rpgfa, la_min, & subroutine
51 INTEGER, INTENT(IN) :: la_max, npgfa
52 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zeta, rpgfa
53 INTEGER, INTENT(IN) :: la_min, lb_max, npgfb
54 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zetb, rpgfb
55 REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rac, rbc
58 INTEGER :: ax, ay, az, bx, by, bz, i, ipgf, j, &
59 jpgf, la, la_start, lb, na, nb
60 REAL(KIND=dp) :: dab, f0, f1, f2, f3, fx, fy, fz, rab2, &
62 … REAL(KIND=dp), DIMENSION(3) :: ac1, ac2, ac3, bc1, bc2, bc3, rab, rap, &
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/BODY/ |
| H A D | fix_nh_body.cpp | 70 double **angmom = atom->angmom; in nve_v() local
102 double **angmom = atom->angmom; in nve_x() local
137 double **angmom = atom->angmom; in nh_v_temp() local
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| H A D | fix_nve_body.cpp | 63 double **angmom = atom->angmom; in initial_integrate() local
109 double **angmom = atom->angmom; in final_integrate() local
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| H A D | compute_temp_body.cpp | 196 double **angmom = atom->angmom; in compute_scalar() local
285 double **angmom = atom->angmom; in compute_vector() local
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| H A D | fix_wall_body_polyhedron.cpp | 248 double **angmom = atom->angmom; in post_force() local
479 double** angmom, double** torque) in sphere_against_wall()
585 double** angmom = atom->angmom; in compute_distance_to_wall() local
690 double fx, double fy, double fz, double** x, double** v, double** angmom, in contact_forces()
775 double** x, double** v, double** angmom, double** f, in contact_forces()
911 double* vcm, double *angmom, double *inertia, in total_velocity()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ASPHERE/ |
| H A D | fix_nh_asphere.cpp | 69 double **angmom = atom->angmom; in nve_v() local
100 double **angmom = atom->angmom; in nve_x() local
148 double **angmom = atom->angmom; in nh_v_temp() local
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| H A D | fix_nve_tri.cpp | 86 double **angmom = atom->angmom; in initial_integrate() local
132 double **angmom = atom->angmom; in final_integrate() local
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| H A D | fix_nve_asphere.cpp | 72 double **angmom = atom->angmom; in initial_integrate() local
125 double **angmom = atom->angmom; in final_integrate() local
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| H A D | compute_temp_asphere.cpp | 203 double **angmom = atom->angmom; in compute_scalar() local
295 double **angmom = atom->angmom; in compute_vector() local
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| H A D | fix_nve_asphere_noforce.cpp | 68 double **angmom = atom->angmom; in initial_integrate() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | fix_nh_asphere_omp.cpp | 72 dbl3_t * _noalias const angmom = (dbl3_t *) atom->angmom[0]; in nve_v() local
106 dbl3_t * _noalias const angmom = (dbl3_t *) atom->angmom[0]; in nve_x() local
158 dbl3_t * _noalias const angmom = (dbl3_t *) atom->angmom[0]; in nh_v_temp() local
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | multisphere.h | 142 inline void angmom(double * const angmom, const int ibody_local) in angmom() function
179 double angmom[3]; in set_angmom_via_omega_body() local
185 inline void set_angmom_body(int ibody_local,double *angmom) in set_angmom_body()
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| H A D | compute_erotate_superquadric.cpp | 88 double **angmom = atom->angmom; in compute_scalar() local
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| H A D | fix_nve_asphere.cpp | 175 double **angmom = atom->angmom; in initial_integrate() local
280 double **angmom = atom->angmom; in final_integrate() local
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| H A D | fix_nve_asphere_noforce.cpp | 105 double **angmom = atom->angmom; in initial_integrate() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CG-DNA/ |
| H A D | fix_nve_dot.cpp | 71 double **angmom = atom->angmom; in initial_integrate() local
152 double **angmom = atom->angmom; in final_integrate() local
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| H A D | fix_nve_dotc_langevin.cpp | 141 double **angmom = atom->angmom; in initial_integrate() local
274 double **angmom = atom->angmom; in final_integrate() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | compute_angmom_chunk.h | 49 double **angmom, **angmomall; variable
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| H A D | compute_omega_chunk.h | 50 double **angmom, **angmomall; variable
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| H A D | atom_vec_ellipsoid.h | 71 double **angmom; variable
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| H A D | atom_vec_tri.h | 73 double **omega, **angmom; variable
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| /dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
| H A D | fix_nve_asphere_intel.cpp | 90 double **angmom = atom->angmom; in initial_integrate() local
154 double * _noalias const angmom = atom->angmom[0]; in final_integrate() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | fix_enforce2d_kokkos.h | 52 typename ArrayTypes<DeviceType>::t_v_array angmom; variable
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
| H A D | compute_temp_rotate.cpp | 91 double vcm[3],xcm[3],inertia[3][3],angmom[3],omega[3]; in compute_scalar() local
154 double vcm[3],xcm[3],inertia[3][3],angmom[3],omega[3]; in compute_vector() local
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