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/dports/science/octopus/octopus-10.5/src/states/
H A Dmodelmb_particles.F9099 this%nparticle = 0
138 if (this%nparticle == 0) then
166 if (this%ntype_of_particle > this%nparticle) then
168 this%ntype_of_particle, this%nparticle
172 if (this%ndim*this%nparticle /= gr%sb%dim) then
208 npar = this%nparticle
235 if (nline /= this%nparticle) then
239 do ipart = 1, this%nparticle
259 do ipart = 1, this%nparticle
307 modelmb_out%nparticle = modelmb_in%nparticle
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dparticle_types.F66 SUBROUTINE allocate_particle_set(particle_set, nparticle) argument
68 INTEGER, INTENT(IN) :: nparticle local
78 ALLOCATE (particle_set(nparticle))
80 DO iparticle = 1, nparticle
140 nparticle = SIZE(particle_set)
150 DO iparticle = 1, nparticle
154 DO iparticle = 1, nparticle
162 DO iparticle = 1, nparticle
166 DO iparticle = 1, nparticle
174 DO iparticle = 1, nparticle
[all …]
H A Dcp_subsys_types.F347 natom, nparticle, ncore, nshell, nkind, atprop, virial, & argument
371 INTEGER, INTENT(out), OPTIONAL :: natom, nparticle, ncore, nshell, nkind local
411 IF (PRESENT(natom) .OR. PRESENT(nparticle) .OR. PRESENT(nshell)) THEN
430 IF (PRESENT(nparticle)) nparticle = n_atom + n_shell
461 … INTEGER :: i, iatom, j, k, natom, nparticle, nsize, & local
480 nparticle=nparticle, &
484 nsize = 3*nparticle
616 … INTEGER :: i, iatom, j, k, natom, nparticle, nsize, & local
632 nparticle=nparticle, &
636 nsize = 3*nparticle
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dparticle_types.F66 SUBROUTINE allocate_particle_set(particle_set, nparticle) argument
68 INTEGER, INTENT(IN) :: nparticle local
78 ALLOCATE (particle_set(nparticle))
80 DO iparticle = 1, nparticle
140 nparticle = SIZE(particle_set)
150 DO iparticle = 1, nparticle
154 DO iparticle = 1, nparticle
162 DO iparticle = 1, nparticle
166 DO iparticle = 1, nparticle
174 DO iparticle = 1, nparticle
[all …]
H A Dcp_subsys_types.F347 natom, nparticle, ncore, nshell, nkind, atprop, virial, & argument
371 INTEGER, INTENT(out), OPTIONAL :: natom, nparticle, ncore, nshell, nkind local
411 IF (PRESENT(natom) .OR. PRESENT(nparticle) .OR. PRESENT(nshell)) THEN
430 IF (PRESENT(nparticle)) nparticle = n_atom + n_shell
461 … INTEGER :: i, iatom, j, k, natom, nparticle, nsize, & local
480 nparticle=nparticle, &
484 nsize = 3*nparticle
616 … INTEGER :: i, iatom, j, k, natom, nparticle, nsize, & local
632 nparticle=nparticle, &
636 nsize = 3*nparticle
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/start/python/
H A Dcp2k.pyx23 void cp2k_get_nparticle(force_env_t force_env, int* nparticle)
115 if positions.shape[0] != 3*self.nparticle:
116 …lueError('the positions array must have exactly {} (3*nparticle) elements'.format(3*self.nparticle…
121 if velocities.shape[0] != 3*self.nparticle:
122 …ueError('the velocities array must have exactly {} (3*nparticle) elements'.format(3*self.nparticle…
132 property nparticle:
134 cdef int nparticle
135 cp2k_get_nparticle(self._force_env, &nparticle)
136 return nparticle
139 results = np.zeros([3*self.nparticle], dtype=np.double)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/start/python/
H A Dcp2k.pyx23 void cp2k_get_nparticle(force_env_t force_env, int* nparticle)
115 if positions.shape[0] != 3*self.nparticle:
116 …lueError('the positions array must have exactly {} (3*nparticle) elements'.format(3*self.nparticle…
121 if velocities.shape[0] != 3*self.nparticle:
122 …ueError('the velocities array must have exactly {} (3*nparticle) elements'.format(3*self.nparticle…
132 property nparticle:
134 cdef int nparticle
135 cp2k_get_nparticle(self._force_env, &nparticle)
136 return nparticle
139 results = np.zeros([3*self.nparticle], dtype=np.double)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dinput_cp2k_binary_restarts.F328 nparticle = SIZE(particle_set)
331 nparticle = 0
415 CPASSERT(nparticle > 0)
417 ALLOCATE (rbuf(3, nparticle))
428 DO iparticle = 1, nparticle
434 ALLOCATE (ibuf(nparticle))
446 DO iparticle = 1, nparticle
457 DO iparticle = 1, nparticle
545 nparticle = 0
613 IF (nbuf == nparticle) THEN
[all …]
H A Dexternal_potential_methods.F64 INTEGER, DIMENSION(:), POINTER :: iatms, nparticle local
75 NULLIFY (my_par, my_val, logger, subsys, particles, ext_pot_section, nparticle)
97 CALL reallocate(nparticle, 1, natom + SIZE(iatms))
98 nparticle(natom + 1:natom + SIZE(iatms)) = iatms
109 iatom = nparticle(i)
135 DEALLOCATE (nparticle)
H A Dfist_neighbor_list_control.F94 jkind, last_update, nparticle, nparticle_kind, nparticle_local, nshell, num_update, & local
135 nparticle = SIZE(particle_set)
172 DO iparticle = 1, nparticle
179 ALLOCATE (r_last_update(nparticle))
180 DO iparticle = 1, nparticle
194 ALLOCATE (r_last_update_pbc(nparticle))
274 DO iparticle = 1, nparticle
H A Dmanybody_eam.F61 kind_b, nkinds, nparticle local
97 nparticle = SIZE(particle_set)
101 ALLOCATE (eam_data(nparticle))
104 DO i = 1, nparticle
115 ALLOCATE (rho(nparticle))
152 DO iparticle = 1, nparticle
H A Dreplica_methods.F105 my_prep, new_env_id, nparticle, nrep_local, unit_nr local
228 CALL get_nparticle(new_env_id, nparticle, ierr)
230 rep_env%nparticle = nparticle
231 rep_env%ndim = 3*nparticle
451 my_calc_f = 3*rep_env%nparticle
464 ndim = 3*rep_env%nparticle
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dinput_cp2k_binary_restarts.F328 nparticle = SIZE(particle_set)
331 nparticle = 0
415 CPASSERT(nparticle > 0)
417 ALLOCATE (rbuf(3, nparticle))
428 DO iparticle = 1, nparticle
434 ALLOCATE (ibuf(nparticle))
446 DO iparticle = 1, nparticle
457 DO iparticle = 1, nparticle
545 nparticle = 0
613 IF (nbuf == nparticle) THEN
[all …]
H A Dexternal_potential_methods.F64 INTEGER, DIMENSION(:), POINTER :: iatms, nparticle local
75 NULLIFY (my_par, my_val, logger, subsys, particles, ext_pot_section, nparticle)
97 CALL reallocate(nparticle, 1, natom + SIZE(iatms))
98 nparticle(natom + 1:natom + SIZE(iatms)) = iatms
109 iatom = nparticle(i)
135 DEALLOCATE (nparticle)
H A Dfist_neighbor_list_control.F94 jkind, last_update, nparticle, nparticle_kind, nparticle_local, nshell, num_update, & local
135 nparticle = SIZE(particle_set)
172 DO iparticle = 1, nparticle
179 ALLOCATE (r_last_update(nparticle))
180 DO iparticle = 1, nparticle
194 ALLOCATE (r_last_update_pbc(nparticle))
274 DO iparticle = 1, nparticle
H A Dmanybody_eam.F61 kind_b, nkinds, nparticle local
97 nparticle = SIZE(particle_set)
101 ALLOCATE (eam_data(nparticle))
104 DO i = 1, nparticle
115 ALLOCATE (rho(nparticle))
152 DO iparticle = 1, nparticle
H A Dreplica_methods.F105 my_prep, new_env_id, nparticle, nrep_local, unit_nr local
228 CALL get_nparticle(new_env_id, nparticle, ierr)
230 rep_env%nparticle = nparticle
231 rep_env%ndim = 3*nparticle
451 my_calc_f = 3*rep_env%nparticle
464 ndim = 3*rep_env%nparticle
/dports/science/lammps/lammps-stable_29Sep2021/examples/body/
H A Din.body1 # 2d polygon nparticle bodies
5 atom_style body nparticle 2 6
11 pair_style body/nparticle 5.0
H A Dlog.27Nov18.body.g++.43 # 2d polygon nparticle bodies
7 atom_style body nparticle 2 6
18 pair_style body/nparticle 5.0
43 (1) pair body/nparticle, perpetual
H A Dlog.27Nov18.body.g++.13 # 2d polygon nparticle bodies
7 atom_style body nparticle 2 6
18 pair_style body/nparticle 5.0
43 (1) pair body/nparticle, perpetual
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dwiener_process.F70 iparticle_local, nparticle, & local
101 nparticle = particles%n_els
116 ALLOCATE (seed(3, 2, nparticle))
121 DO iparticle = 2, nparticle
126 subsys%seed(:, :) = next_rng_seed(seed(:, :, nparticle))
H A Dintegrator.F195 nparticle = particles%n_els
217 ALLOCATE (var_w(nparticle))
232 ALLOCATE (pos(3, nparticle))
235 ALLOCATE (vel(3, nparticle))
238 ALLOCATE (w(3, nparticle))
444 nparticle = particles%n_els
646 nparticle = particles%n_els
777 nparticle = particles%n_els
987 nparticle = particles%n_els
1088 nparticle = particles%n_els
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dwiener_process.F70 iparticle_local, nparticle, & local
101 nparticle = particles%n_els
116 ALLOCATE (seed(3, 2, nparticle))
121 DO iparticle = 2, nparticle
126 subsys%seed(:, :) = next_rng_seed(seed(:, :, nparticle))
H A Dintegrator.F198 nparticle = particles%n_els
220 ALLOCATE (var_w(nparticle))
235 ALLOCATE (pos(3, nparticle))
238 ALLOCATE (vel(3, nparticle))
241 ALLOCATE (w(3, nparticle))
446 nparticle = particles%n_els
648 nparticle = particles%n_els
780 nparticle = particles%n_els
992 nparticle = particles%n_els
1094 nparticle = particles%n_els
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Dpair_body_nparticle.rst1 .. index:: pair_style body/nparticle
3 pair_style body/nparticle command
11 pair_style body/nparticle cutoff
20 pair_style body/nparticle 3.0
27 Style *body/nparticle* is for use with body particles and calculates
32 This pair style is designed for use with the "nparticle" body style,
35 the body styles LAMMPS supports. The "nparticle" style treats a body

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