shell_index (reference) in projects: dports

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Searched refs:shell_index (Results 1 – 25 of 59) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A D	cp_subsys_types.F	`492 shell_index = particles%els(iatom)%shell_index 493 IF (shell_index == 0) THEN 518 shell_index = particles%els(iatom)%shell_index 519 IF (shell_index == 0) THEN 544 shell_index = particles%els(iatom)%shell_index 545 IF (shell_index == 0) THEN 572 shell_index = particles%els(iatom)%shell_index 649 shell_index = particles%els(iatom)%shell_index 674 shell_index = particles%els(iatom)%shell_index 706 shell_index = particles%els(iatom)%shell_index [all …]`
H A D	particle_types.F	`41 shell_index = -1 component 85 particle_set(iparticle)%shell_index = 0 210 IF (particle_set(iatom)%shell_index == 0) THEN 213 is = 3(SIZE(particle_set) + particle_set(iatom)%shell_index - 1) 247 IF (particle_set(iatom)%shell_index == 0) THEN 251 is = 3(SIZE(particle_set) + particle_set(iatom)%shell_index - 1)`
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A D	cp_subsys_types.F	`492 shell_index = particles%els(iatom)%shell_index 493 IF (shell_index == 0) THEN 518 shell_index = particles%els(iatom)%shell_index 519 IF (shell_index == 0) THEN 544 shell_index = particles%els(iatom)%shell_index 545 IF (shell_index == 0) THEN 572 shell_index = particles%els(iatom)%shell_index 649 shell_index = particles%els(iatom)%shell_index 674 shell_index = particles%els(iatom)%shell_index 706 shell_index = particles%els(iatom)%shell_index [all …]`
H A D	particle_types.F	`41 shell_index = -1 component 85 particle_set(iparticle)%shell_index = 0 210 IF (particle_set(iatom)%shell_index == 0) THEN 213 is = 3(SIZE(particle_set) + particle_set(iatom)%shell_index - 1) 247 IF (particle_set(iatom)%shell_index == 0) THEN 251 is = 3(SIZE(particle_set) + particle_set(iatom)%shell_index - 1)`
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	constraint_fxd.F	`139 shell_index = particle_set(iparticle)%shell_index 140 IF (shell_index == 0) THEN 144 force(:, natom + shell_index) = shell_particle_set(shell_index)%f(:) 161 shell_index = particle_set(iparticle)%shell_index 187 IF (shell_index /= 0) THEN 192 IF (shell_index /= 0) THEN 197 IF (shell_index /= 0) THEN 203 IF (shell_index /= 0) THEN 235 shell_index = particle_set(iparticle)%shell_index 236 IF (shell_index == 0) THEN [all …]`
H A D	pme.F	188 is1_core = (particle_set(p1)%shell_index /= 0) 190 is2_core = (particle_set(p2)%shell_index /= 0) 383 is1_core = (particle_set(p1)%shell_index /= 0) 385 is2_core = (particle_set(p2)%shell_index /= 0) 550 r1 = core_particle_set(particle_set(p1)%shell_index)%r 573 ex1 => exp_igr%core_ex(:, particle_set(p1)%shell_index) 574 ey1 => exp_igr%core_ey(:, particle_set(p1)%shell_index) 575 ez1 => exp_igr%core_ez(:, particle_set(p1)%shell_index) 697 ex1 => exp_igr%core_ex(:, particle_set(p1)%shell_index) 698 ey1 => exp_igr%core_ey(:, particle_set(p1)%shell_index) [all …]
H A D	fist_force.F	544 shell_index = particle_set(i)%shell_index 545 IF (shell_index /= 0) THEN 551 shell_index = particle_set(i)%shell_index 552 IF (shell_index /= 0) THEN 728 shell_index = particle_set(i)%shell_index 729 IF (shell_index == 0) THEN 735 … fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)fc 737 … fshell_total(1:3, shell_index) = fshell_total(1:3, shell_index) + particle_set(i)%f(1:3)fs 762 shell_index = particle_set(i)%shell_index 769 … fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)*fc [all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	constraint_fxd.F	`139 shell_index = particle_set(iparticle)%shell_index 140 IF (shell_index == 0) THEN 144 force(:, natom + shell_index) = shell_particle_set(shell_index)%f(:) 161 shell_index = particle_set(iparticle)%shell_index 187 IF (shell_index /= 0) THEN 192 IF (shell_index /= 0) THEN 197 IF (shell_index /= 0) THEN 203 IF (shell_index /= 0) THEN 235 shell_index = particle_set(iparticle)%shell_index 236 IF (shell_index == 0) THEN [all …]`
H A D	pme.F	188 is1_core = (particle_set(p1)%shell_index /= 0) 190 is2_core = (particle_set(p2)%shell_index /= 0) 383 is1_core = (particle_set(p1)%shell_index /= 0) 385 is2_core = (particle_set(p2)%shell_index /= 0) 550 r1 = core_particle_set(particle_set(p1)%shell_index)%r 573 ex1 => exp_igr%core_ex(:, particle_set(p1)%shell_index) 574 ey1 => exp_igr%core_ey(:, particle_set(p1)%shell_index) 575 ez1 => exp_igr%core_ez(:, particle_set(p1)%shell_index) 697 ex1 => exp_igr%core_ex(:, particle_set(p1)%shell_index) 698 ey1 => exp_igr%core_ey(:, particle_set(p1)%shell_index) [all …]
H A D	fist_force.F	544 shell_index = particle_set(i)%shell_index 545 IF (shell_index /= 0) THEN 551 shell_index = particle_set(i)%shell_index 552 IF (shell_index /= 0) THEN 728 shell_index = particle_set(i)%shell_index 729 IF (shell_index == 0) THEN 735 … fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)fc 737 … fshell_total(1:3, shell_index) = fshell_total(1:3, shell_index) + particle_set(i)%f(1:3)fs 762 shell_index = particle_set(i)%shell_index 769 … fcore_total(1:3, shell_index) = fcore_total(1:3, shell_index) + particle_set(i)%f(1:3)*fc [all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A D	integrator_utils.F	1183 shell_index = particle_set(iparticle)%shell_index 1213 dsc(:) = tmp%shell_pos(:, shell_index) - tmp%core_pos(:, shell_index) - & 1214 … shell_particle_set(shell_index)%r(:) + core_particle_set(shell_index)%r(:) 1216 dvsc(:) = tmp%shell_vel(:, shell_index) - tmp%core_vel(:, shell_index) - & 1217 … shell_particle_set(shell_index)%v(:) + core_particle_set(shell_index)%v(:) 1223 shell_index = particle_set(iparticle)%shell_index 1255 dsc(:) = tmp%shell_pos(:, shell_index) - tmp%core_pos(:, shell_index) - & 1256 … shell_particle_set(shell_index)%r(:) + core_particle_set(shell_index)%r(:) 1258 dvsc(:) = tmp%shell_vel(:, shell_index) - tmp%core_vel(:, shell_index) - & 1381 shell_index = particle_set(iparticle)%shell_index [all …]
H A D	gopt_f_methods.F	`951 shell_index local 1016 shell_index = particles%els(iatom)%shell_index 1017 IF (shell_index == 0) THEN 1020 CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell) 1021 i = 3(natom + shell_index - 1) + 1 1023 CALL scaled_to_real(shell_particles%els(shell_index)%r, s, cell) 1035 shell_index = particles%els(iatom)%shell_index 1036 IF (shell_index == 0) THEN 1041 CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell) 1042 i = 3(natom + shell_index - 1) + 1 [all …]`
H A D	md_vel_utils.F	857 shell_index = part(i)%shell_index 864 vc = core_part(shell_index)%v 1055 shell_index = particles(iatom)%shell_index 1056 IF (shell_index .NE. 0) THEN 1057 core_particles(shell_index)%r(:) = core_particles(shell_index)%r(:) + & 1059 shell_particles(shell_index)%r(:) = shell_particles(shell_index)%r(:) + & 1432 shell_index = particles%els(atom)%shell_index 1433 shell_particles%els(shell_index)%v = shell_particles%els(shell_index)%v - tmpimass_s 1434 core_particles%els(shell_index)%v = core_particles%els(shell_index)%v - tmpimass_c 1663 shell_index = particles%els(atom)%shell_index [all …]
H A D	md_conserved_quantities.F	473 nparticle_local, shell_index local 531 shell_index = particle_set(iparticle)%shell_index 545 … (core_particle_set(shell_index)%v(1)core_particle_set(shell_index)%v(1) & 546 … + core_particle_set(shell_index)%v(2)core_particle_set(shell_index)%v(2) & 547 … + core_particle_set(shell_index)%v(3)core_particle_set(shell_index)%v(3)) 549 … (shell_particle_set(shell_index)%v(1)shell_particle_set(shell_index)%v(1) & 550 … + shell_particle_set(shell_index)%v(2)shell_particle_set(shell_index)%v(2) & 551 … + shell_particle_set(shell_index)%v(3)shell_particle_set(shell_index)%v(3))
H A D	shell_opt.F	`198 shell_index local 215 shell_index = particle_set(iparticle)%shell_index 217 rc(:) = core_particle_set(shell_index)%r(:) 218 rs(:) = shell_particle_set(shell_index)%r(:)`
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A D	integrator_utils.F	1183 shell_index = particle_set(iparticle)%shell_index 1213 dsc(:) = tmp%shell_pos(:, shell_index) - tmp%core_pos(:, shell_index) - & 1214 … shell_particle_set(shell_index)%r(:) + core_particle_set(shell_index)%r(:) 1216 dvsc(:) = tmp%shell_vel(:, shell_index) - tmp%core_vel(:, shell_index) - & 1217 … shell_particle_set(shell_index)%v(:) + core_particle_set(shell_index)%v(:) 1223 shell_index = particle_set(iparticle)%shell_index 1255 dsc(:) = tmp%shell_pos(:, shell_index) - tmp%core_pos(:, shell_index) - & 1256 … shell_particle_set(shell_index)%r(:) + core_particle_set(shell_index)%r(:) 1258 dvsc(:) = tmp%shell_vel(:, shell_index) - tmp%core_vel(:, shell_index) - & 1381 shell_index = particle_set(iparticle)%shell_index [all …]
H A D	gopt_f_methods.F	`951 shell_index local 1016 shell_index = particles%els(iatom)%shell_index 1017 IF (shell_index == 0) THEN 1020 CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell) 1021 i = 3(natom + shell_index - 1) + 1 1023 CALL scaled_to_real(shell_particles%els(shell_index)%r, s, cell) 1035 shell_index = particles%els(iatom)%shell_index 1036 IF (shell_index == 0) THEN 1041 CALL scaled_to_real(core_particles%els(shell_index)%r, s, cell) 1042 i = 3(natom + shell_index - 1) + 1 [all …]`
H A D	md_vel_utils.F	853 shell_index = part(i)%shell_index 860 vc = core_part(shell_index)%v 1051 shell_index = particles(iatom)%shell_index 1052 IF (shell_index .NE. 0) THEN 1053 core_particles(shell_index)%r(:) = core_particles(shell_index)%r(:) + & 1055 shell_particles(shell_index)%r(:) = shell_particles(shell_index)%r(:) + & 1428 shell_index = particles%els(atom)%shell_index 1429 shell_particles%els(shell_index)%v = shell_particles%els(shell_index)%v - tmpimass_s 1430 core_particles%els(shell_index)%v = core_particles%els(shell_index)%v - tmpimass_c 1659 shell_index = particles%els(atom)%shell_index [all …]
H A D	md_conserved_quantities.F	473 nparticle_local, shell_index local 531 shell_index = particle_set(iparticle)%shell_index 545 … (core_particle_set(shell_index)%v(1)core_particle_set(shell_index)%v(1) & 546 … + core_particle_set(shell_index)%v(2)core_particle_set(shell_index)%v(2) & 547 … + core_particle_set(shell_index)%v(3)core_particle_set(shell_index)%v(3)) 549 … (shell_particle_set(shell_index)%v(1)shell_particle_set(shell_index)%v(1) & 550 … + shell_particle_set(shell_index)%v(2)shell_particle_set(shell_index)%v(2) & 551 … + shell_particle_set(shell_index)%v(3)shell_particle_set(shell_index)%v(3))
H A D	shell_opt.F	`198 shell_index local 215 shell_index = particle_set(iparticle)%shell_index 217 rc(:) = core_particle_set(shell_index)%r(:) 218 rs(:) = shell_particle_set(shell_index)%r(:)`
H A D	gopt_f77_methods.F	`91 nparticle, nsize, shell_index local 307 shell_index = particles%els(ip)%shell_index 308 IF (shell_index /= 0) THEN 310 idg = 3*(shell_index - 1) + idir 311 shell_particles%els(shell_index)%r(idir) = core_particles%els(ip)%r(idir) - x(idg)`
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A D	thermostat_utils.F	1200 shell_index = particle_set(ipart)%shell_index 1201 IF (shell_index /= 0) THEN 1293 shell_index = particle_set(iparticle)%shell_index 1296 v_sc(1) = core_vel(1, shell_index) - shell_vel(1, shell_index) 1297 v_sc(2) = core_vel(2, shell_index) - shell_vel(2, shell_index) 1298 v_sc(3) = core_vel(3, shell_index) - shell_vel(3, shell_index) 1303 … v_sc(1) = core_particle_set(shell_index)%v(1) - shell_particle_set(shell_index)%v(1) 1304 … v_sc(2) = core_particle_set(shell_index)%v(2) - shell_particle_set(shell_index)%v(2) 1305 … v_sc(3) = core_particle_set(shell_index)%v(3) - shell_particle_set(shell_index)%v(3) 1377 shell_index = particle_set(iparticle)%shell_index [all …]
H A D	extended_system_dynamics.F	248 nparticle_local, shell_index local 266 shell_index = particle_set(iparticle)%shell_index 267 vs(1:3) = shell_vel(1:3, shell_index) 268 vc(1:3) = core_vel(1:3, shell_index) 269 shell_vel(1, shell_index) = com_vel(1, iparticle) + fac_massc(vs(1) - vc(1)) 270 shell_vel(2, shell_index) = com_vel(2, iparticle) + fac_massc(vs(2) - vc(2)) 271 shell_vel(3, shell_index) = com_vel(3, iparticle) + fac_massc(vs(3) - vc(3)) 272 core_vel(1, shell_index) = com_vel(1, iparticle) + fac_masss(vc(1) - vs(1)) 273 core_vel(2, shell_index) = com_vel(2, iparticle) + fac_masss(vc(2) - vs(2)) 274 core_vel(3, shell_index) = com_vel(3, iparticle) + fac_masss(vc(3) - vs(3))
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A D	thermostat_utils.F	1200 shell_index = particle_set(ipart)%shell_index 1201 IF (shell_index /= 0) THEN 1293 shell_index = particle_set(iparticle)%shell_index 1296 v_sc(1) = core_vel(1, shell_index) - shell_vel(1, shell_index) 1297 v_sc(2) = core_vel(2, shell_index) - shell_vel(2, shell_index) 1298 v_sc(3) = core_vel(3, shell_index) - shell_vel(3, shell_index) 1303 … v_sc(1) = core_particle_set(shell_index)%v(1) - shell_particle_set(shell_index)%v(1) 1304 … v_sc(2) = core_particle_set(shell_index)%v(2) - shell_particle_set(shell_index)%v(2) 1305 … v_sc(3) = core_particle_set(shell_index)%v(3) - shell_particle_set(shell_index)%v(3) 1377 shell_index = particle_set(iparticle)%shell_index [all …]
H A D	extended_system_dynamics.F	248 nparticle_local, shell_index local 266 shell_index = particle_set(iparticle)%shell_index 267 vs(1:3) = shell_vel(1:3, shell_index) 268 vc(1:3) = core_vel(1:3, shell_index) 269 shell_vel(1, shell_index) = com_vel(1, iparticle) + fac_massc(vs(1) - vc(1)) 270 shell_vel(2, shell_index) = com_vel(2, iparticle) + fac_massc(vs(2) - vc(2)) 271 shell_vel(3, shell_index) = com_vel(3, iparticle) + fac_massc(vs(3) - vc(3)) 272 core_vel(1, shell_index) = com_vel(1, iparticle) + fac_masss(vc(1) - vs(1)) 273 core_vel(2, shell_index) = com_vel(2, iparticle) + fac_masss(vc(2) - vs(2)) 274 core_vel(3, shell_index) = com_vel(3, iparticle) + fac_masss(vc(3) - vs(3))

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