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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_energy_utils.F236 atprop=atprop, &
240 IF (atprop%energy) THEN
249 CALL atprop_array_add(atprop%atener, atprop%ateb)
250 CALL atprop_array_add(atprop%atener, atprop%ateself)
251 CALL atprop_array_add(atprop%atener, atprop%atexc)
252 CALL atprop_array_add(atprop%atener, atprop%atecoul)
253 CALL atprop_array_add(atprop%atener, atprop%atevdw)
254 CALL atprop_array_add(atprop%atener, atprop%ategcp)
255 CALL atprop_array_add(atprop%atener, atprop%atecc)
256 CALL atprop_array_add(atprop%atener, atprop%ate1c)
[all …]
H A Dqs_core_energies.F232 NULLIFY (atprop)
248 atprop=atprop, &
268 IF (ASSOCIATED(atprop)) THEN
269 IF (atprop%energy) THEN
303 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*f*eab
304 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*f*eab
368 NULLIFY (atprop)
372 qs_kind_set=qs_kind_set, energy=energy, atprop=atprop)
387 IF (ASSOCIATED(atprop)) THEN
388 IF (atprop%energy) THEN
[all …]
H A Dqs_dftb_dispersion.F121 TYPE(atprop_type), POINTER :: atprop local
140 NULLIFY (atomic_kind_set, sab_vdw, atprop)
146 virial=virial, atprop=atprop, &
178 IF (atprop%energy) THEN
181 CALL atprop_array_init(atprop%atevdw, natom)
239 IF (atprop%energy) THEN
240 atprop%atevdw(iatom) = atprop%atevdw(iatom) + 0.5_dp*eij
241 atprop%atevdw(jatom) = atprop%atevdw(jatom) + 0.5_dp*eij
245 IF (atprop%stress) THEN
246 CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fdij, rij)
[all …]
H A Dewald_methods_tb.F95 TYPE(atprop_type), POINTER :: atprop local
190 IF (ASSOCIATED(atprop)) THEN
191 IF (atprop%stress .AND. use_virial) THEN
205 atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*mcharge(p1)*fint*dvols
206 atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*mcharge(p1)*fint*dvols
207 atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*mcharge(p1)*fint*dvols
238 atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fint*dvols*mcharge(p1)
239 … IF (i /= j) atprop%atstress(j, i, p1) = atprop%atstress(j, i, p1) + fint*dvols*mcharge(p1)
357 TYPE(atprop_type), POINTER :: atprop local
395 IF (ASSOCIATED(atprop)) THEN
[all …]
H A Dpme.F255 IF (atprop%energy .OR. atprop%stress) THEN
270 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
273 atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*fat1*dvols
274 atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*fat1*dvols
275 atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*fat1*dvols
280 atprop%atener(p2) = atprop%atener(p2) + 0.5_dp*fat1*dvols
283 atprop%atstress(1, 1, p2) = atprop%atstress(1, 1, p2) + 0.5_dp*fat1*dvols
284 atprop%atstress(2, 2, p2) = atprop%atstress(2, 2, p2) + 0.5_dp*fat1*dvols
285 atprop%atstress(3, 3, p2) = atprop%atstress(3, 3, p2) + 0.5_dp*fat1*dvols
322 atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fat1*dvols
[all …]
H A Dse_fock_matrix.F91 TYPE(atprop_type), POINTER :: atprop local
108 NULLIFY (atomic_kind_set, atprop)
118 atprop=atprop, &
154 IF (atprop%energy) THEN
157 CALL atprop_array_init(atprop%atecoul, natom)
187 IF (atprop%energy) THEN
188 atprop%atecoul = 0.5_dp*atprop%atecoul
H A Dse_core_core.F95 TYPE(atprop_type), POINTER :: atprop local
117 virial, atprop)
122 virial=virial, atprop=atprop, energy=energy)
135 atener = atprop%energy
139 CALL atprop_array_init(atprop%atecc, natom)
242 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*enucij
243 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*enucij
H A Dxtb_matrices.F184 NULLIFY (logger, virial, atprop)
197 atprop=atprop, &
250 IF (atprop%energy) THEN
587 IF (atprop%stress) THEN
790 IF (atprop%stress) THEN
803 IF (atprop%energy) THEN
804 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*erepij
805 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*erepij
1294 IF (atprop%energy) THEN
1295 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*aterm*eval
[all …]
H A Dspme.F240 IF (atprop%energy .OR. atprop%stress) THEN
257 IF (atprop%energy) THEN
258 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
261 atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*fat1*dvols
262 atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*fat1*dvols
263 atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*fat1*dvols
277 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
289 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
293 IF (atprop%stress) THEN
320 atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fat1*dvols
[all …]
H A Dqs_dftb3_methods.F98 TYPE(atprop_type), POINTER :: atprop local
115 NULLIFY (atprop)
119 qs_kind_set=qs_kind_set, atprop=atprop)
129 IF (atprop%energy) THEN
132 atprop%atecoul(iatom) = atprop%atecoul(iatom) + eloc
231 IF (atprop%stress) THEN
232 … CALL virial_pair_force(atprop%atstress(:, :, irow), fi*0.5_dp, fij, rij)
233 … CALL virial_pair_force(atprop%atstress(:, :, icol), fi*0.5_dp, fij, rij)
289 IF (atprop%stress) THEN
290 CALL virial_pair_force(atprop%atstress(:, :, iatom), fi*0.5_dp, fij, rij)
[all …]
H A Dqs_dftb_coulomb.F128 TYPE(atprop_type), POINTER :: atprop local
153 NULLIFY (matrix_p, matrix_s, virial, atprop, dft_control)
171 atprop=atprop, &
237 IF (atprop%stress) THEN
246 IF (atprop%energy) THEN
249 CALL atprop_array_init(atprop%atecoul, natom)
263 virial, use_virial, atprop)
311 IF (atprop%energy) THEN
319 atprop%atecoul(iatom) = atprop%atecoul(iatom) + &
441 IF (atprop%stress) THEN
[all …]
H A Dqs_gcp_method.F87 TYPE(atprop_type), POINTER :: atprop local
107 cell=cell, virial=virial, para_env=para_env, atprop=atprop)
120 atenergy = atprop%energy
122 CALL atprop_array_init(atprop%ategcp, natom)
123 atener => atprop%ategcp
125 atstress = atprop%stress
127 atstr => atprop%atstress
H A Dse_fock_matrix_coulomb.F180 atener = atprop%energy
326 atprop%atecoul(iatom) = atprop%atecoul(iatom) + ecab(1)
327 atprop%atecoul(jatom) = atprop%atecoul(jatom) + ecab(2)
426 atprop%atecoul(iatom) = atprop%atecoul(iatom) + ecores
539 se_nonbond_env=se_nonbond_env, virial=virial, atprop=atprop)
556 atener = atprop%energy
784 atprop%atecoul(iatom) = atprop%atecoul(iatom) + &
908 atener = atprop%energy
1275 ewald_env=ewald_env, atprop=atprop, &
1432 atprop%atecoul(iatom) = atprop%atecoul(iatom) + ecab(1)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_energy_utils.F236 atprop=atprop, &
240 IF (atprop%energy) THEN
249 CALL atprop_array_add(atprop%atener, atprop%ateb)
250 CALL atprop_array_add(atprop%atener, atprop%ateself)
251 CALL atprop_array_add(atprop%atener, atprop%atexc)
252 CALL atprop_array_add(atprop%atener, atprop%atecoul)
253 CALL atprop_array_add(atprop%atener, atprop%atevdw)
254 CALL atprop_array_add(atprop%atener, atprop%ategcp)
255 CALL atprop_array_add(atprop%atener, atprop%atecc)
256 CALL atprop_array_add(atprop%atener, atprop%ate1c)
[all …]
H A Dqs_core_energies.F232 NULLIFY (atprop)
248 atprop=atprop, &
268 IF (ASSOCIATED(atprop)) THEN
269 IF (atprop%energy) THEN
303 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*f*eab
304 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*f*eab
368 NULLIFY (atprop)
372 qs_kind_set=qs_kind_set, energy=energy, atprop=atprop)
387 IF (ASSOCIATED(atprop)) THEN
388 IF (atprop%energy) THEN
[all …]
H A Dqs_dftb_dispersion.F121 TYPE(atprop_type), POINTER :: atprop local
140 NULLIFY (atomic_kind_set, sab_vdw, atprop)
146 virial=virial, atprop=atprop, &
178 IF (atprop%energy) THEN
181 CALL atprop_array_init(atprop%atevdw, natom)
239 IF (atprop%energy) THEN
240 atprop%atevdw(iatom) = atprop%atevdw(iatom) + 0.5_dp*eij
241 atprop%atevdw(jatom) = atprop%atevdw(jatom) + 0.5_dp*eij
245 IF (atprop%stress) THEN
246 CALL virial_pair_force(atprop%atstress(:, :, iatom), -0.5_dp, fdij, rij)
[all …]
H A Dewald_methods_tb.F95 TYPE(atprop_type), POINTER :: atprop local
190 IF (ASSOCIATED(atprop)) THEN
191 IF (atprop%stress .AND. use_virial) THEN
205 atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*mcharge(p1)*fint*dvols
206 atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*mcharge(p1)*fint*dvols
207 atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*mcharge(p1)*fint*dvols
238 atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fint*dvols*mcharge(p1)
239 … IF (i /= j) atprop%atstress(j, i, p1) = atprop%atstress(j, i, p1) + fint*dvols*mcharge(p1)
357 TYPE(atprop_type), POINTER :: atprop local
395 IF (ASSOCIATED(atprop)) THEN
[all …]
H A Dpme.F255 IF (atprop%energy .OR. atprop%stress) THEN
270 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
273 atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*fat1*dvols
274 atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*fat1*dvols
275 atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*fat1*dvols
280 atprop%atener(p2) = atprop%atener(p2) + 0.5_dp*fat1*dvols
283 atprop%atstress(1, 1, p2) = atprop%atstress(1, 1, p2) + 0.5_dp*fat1*dvols
284 atprop%atstress(2, 2, p2) = atprop%atstress(2, 2, p2) + 0.5_dp*fat1*dvols
285 atprop%atstress(3, 3, p2) = atprop%atstress(3, 3, p2) + 0.5_dp*fat1*dvols
322 atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fat1*dvols
[all …]
H A Dse_fock_matrix.F91 TYPE(atprop_type), POINTER :: atprop local
108 NULLIFY (atomic_kind_set, atprop)
118 atprop=atprop, &
154 IF (atprop%energy) THEN
157 CALL atprop_array_init(atprop%atecoul, natom)
187 IF (atprop%energy) THEN
188 atprop%atecoul = 0.5_dp*atprop%atecoul
H A Dse_core_core.F95 TYPE(atprop_type), POINTER :: atprop local
117 virial, atprop)
122 virial=virial, atprop=atprop, energy=energy)
135 atener = atprop%energy
139 CALL atprop_array_init(atprop%atecc, natom)
242 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*enucij
243 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*enucij
H A Dxtb_matrices.F184 NULLIFY (logger, virial, atprop)
197 atprop=atprop, &
249 IF (atprop%energy) THEN
586 IF (atprop%stress) THEN
789 IF (atprop%stress) THEN
802 IF (atprop%energy) THEN
803 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*erepij
804 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*erepij
1283 IF (atprop%energy) THEN
1284 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*aterm*eval
[all …]
H A Dspme.F240 IF (atprop%energy .OR. atprop%stress) THEN
257 IF (atprop%energy) THEN
258 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
261 atprop%atstress(1, 1, p1) = atprop%atstress(1, 1, p1) + 0.5_dp*fat1*dvols
262 atprop%atstress(2, 2, p1) = atprop%atstress(2, 2, p1) + 0.5_dp*fat1*dvols
263 atprop%atstress(3, 3, p1) = atprop%atstress(3, 3, p1) + 0.5_dp*fat1*dvols
277 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
289 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
293 IF (atprop%stress) THEN
320 atprop%atstress(i, j, p1) = atprop%atstress(i, j, p1) + fat1*dvols
[all …]
H A Dqs_dftb3_methods.F98 TYPE(atprop_type), POINTER :: atprop local
115 NULLIFY (atprop)
119 qs_kind_set=qs_kind_set, atprop=atprop)
129 IF (atprop%energy) THEN
132 atprop%atecoul(iatom) = atprop%atecoul(iatom) + eloc
231 IF (atprop%stress) THEN
232 … CALL virial_pair_force(atprop%atstress(:, :, irow), fi*0.5_dp, fij, rij)
233 … CALL virial_pair_force(atprop%atstress(:, :, icol), fi*0.5_dp, fij, rij)
289 IF (atprop%stress) THEN
290 CALL virial_pair_force(atprop%atstress(:, :, iatom), fi*0.5_dp, fij, rij)
[all …]
H A Dqs_dftb_coulomb.F128 TYPE(atprop_type), POINTER :: atprop local
153 NULLIFY (matrix_p, matrix_s, virial, atprop, dft_control)
171 atprop=atprop, &
237 IF (atprop%stress) THEN
246 IF (atprop%energy) THEN
249 CALL atprop_array_init(atprop%atecoul, natom)
263 virial, use_virial, atprop)
311 IF (atprop%energy) THEN
319 atprop%atecoul(iatom) = atprop%atecoul(iatom) + &
441 IF (atprop%stress) THEN
[all …]
H A Dqs_gcp_method.F87 TYPE(atprop_type), POINTER :: atprop local
107 cell=cell, virial=virial, para_env=para_env, atprop=atprop)
120 atenergy = atprop%energy
122 CALL atprop_array_init(atprop%ategcp, natom)
123 atener => atprop%ategcp
125 atstress = atprop%stress
127 atstr => atprop%atstress

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