/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_energy_utils.F | 236 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 …]
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H A D | qs_core_energies.F | 232 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 …]
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H A D | qs_dftb_dispersion.F | 121 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 …]
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H A D | ewald_methods_tb.F | 95 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 …]
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H A D | pme.F | 255 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 …]
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H A D | se_fock_matrix.F | 91 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
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H A D | se_core_core.F | 95 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
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H A D | xtb_matrices.F | 184 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 …]
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H A D | spme.F | 240 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 …]
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H A D | qs_dftb3_methods.F | 98 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 …]
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H A D | qs_dftb_coulomb.F | 128 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 …]
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H A D | qs_gcp_method.F | 87 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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H A D | se_fock_matrix_coulomb.F | 180 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_energy_utils.F | 236 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 …]
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H A D | qs_core_energies.F | 232 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 …]
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H A D | qs_dftb_dispersion.F | 121 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 …]
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H A D | ewald_methods_tb.F | 95 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 …]
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H A D | pme.F | 255 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 …]
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H A D | se_fock_matrix.F | 91 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
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H A D | se_core_core.F | 95 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
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H A D | xtb_matrices.F | 184 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 …]
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H A D | spme.F | 240 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 …]
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H A D | qs_dftb3_methods.F | 98 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 …]
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H A D | qs_dftb_coulomb.F | 128 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 …]
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H A D | qs_gcp_method.F | 87 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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