/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_energy_utils.F | 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) 337 atprop%atener = 0._dp 340 0.5_dp, atprop%atener) [all …]
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H A D | qs_gcp_method.F | 84 REAL(KIND=dp), DIMENSION(:), POINTER :: atener local 123 atener => atprop%ategcp 240 atener(iatom) = atener(iatom) + fda*fac 241 atener(jatom) = atener(jatom) + fdb*fac
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H A D | fist_intra_force.F | 109 LOGICAL :: atener, atstress local 148 atener = atprop_env%energy 149 IF (atener) ener_a => atprop_env%atener 182 IF (atener) THEN 225 IF (atener) THEN 253 IF (atener) THEN 310 IF (atener) THEN 382 IF (atener) THEN 461 IF (atener) THEN 532 IF (atener) THEN
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H A D | se_core_core.F | 89 LOGICAL :: anag, atener, defined, use_virial local 135 atener = atprop%energy 136 IF (atener) THEN 241 IF (atener) THEN
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H A D | fist_nonbond_force.F | 508 atprop_env%atener(atom_a) = atprop_env%atener(atom_a) + 0.5_dp*etot 510 atprop_env%atener(atom_b) = atprop_env%atener(atom_b) + 0.5_dp*etot 947 atprop_env%atener(iatom) = atprop_env%atener(iatom) + 0.5_dp*vbc 949 atprop_env%atener(jatom) = atprop_env%atener(jatom) + 0.5_dp*vbc 1066 atprop_env%atener(iatom) = atprop_env%atener(iatom) + vbc
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H A D | se_fock_matrix_coulomb.F | 133 LOGICAL :: anag, atener, check, defined, found, & local 180 atener = atprop%energy 325 IF (atener) THEN 425 IF (atener) THEN 556 atener = atprop%energy 783 IF (atener) THEN 863 LOGICAL :: anag, atener, check, defined, found, & local 908 atener = atprop%energy 1073 IF (atener) THEN 1293 atener = atprop%energy [all …]
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H A D | qs_dispersion_pairpot.F | 1217 REAL(KIND=dp), DIMENSION(:), POINTER :: atener local 1272 atener => atprop%atevdw 1549 atener(iatom) = atener(iatom) - 0.5_dp*xp*fdmp*fac 1550 atener(jatom) = atener(jatom) - 0.5_dp*xp*fdmp*fac 1596 atener(iatom) = atener(iatom) - 0.5_dp*(e6 + e8 + srbe) 1597 atener(jatom) = atener(jatom) - 0.5_dp*(e6 + e8 + srbe) 1765 atener(iatom) = atener(iatom) - e9/3._dp 1766 atener(jatom) = atener(jatom) - e9/3._dp 1767 atener(katom) = atener(katom) - e9/3._dp
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H A D | spme.F | 258 atprop%atener(p1) = atprop%atener(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
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H A D | fist_force.F | 351 atprop_env%atener, fist_nonbond_env%charges) 352 atprop_env%atener = atprop_env%atener + thermo%e_neut/SIZE(atprop_env%atener) 661 atprop_env%atener(ii) = atprop_env%atener(ii) + e_coulomb(node)
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H A D | pme.F | 270 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols 280 atprop%atener(p2) = atprop%atener(p2) + 0.5_dp*fat1*dvols
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H A D | force_env_methods.F | 422 CALL mp_sum(atprop_env%atener, force_env%para_env%group) 428 (i, atprop_env%atener(i), i=1, SIZE(atprop_env%atener)) 430 sum_energy = accurate_sum(atprop_env%atener(:))
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_energy_utils.F | 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) 337 atprop%atener = 0._dp 340 0.5_dp, atprop%atener) [all …]
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H A D | qs_gcp_method.F | 84 REAL(KIND=dp), DIMENSION(:), POINTER :: atener local 123 atener => atprop%ategcp 240 atener(iatom) = atener(iatom) + fda*fac 241 atener(jatom) = atener(jatom) + fdb*fac
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H A D | fist_intra_force.F | 109 LOGICAL :: atener, atstress local 148 atener = atprop_env%energy 149 IF (atener) ener_a => atprop_env%atener 182 IF (atener) THEN 225 IF (atener) THEN 253 IF (atener) THEN 310 IF (atener) THEN 382 IF (atener) THEN 461 IF (atener) THEN 532 IF (atener) THEN
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H A D | se_core_core.F | 89 LOGICAL :: anag, atener, defined, use_virial local 135 atener = atprop%energy 136 IF (atener) THEN 241 IF (atener) THEN
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H A D | fist_nonbond_force.F | 508 atprop_env%atener(atom_a) = atprop_env%atener(atom_a) + 0.5_dp*etot 510 atprop_env%atener(atom_b) = atprop_env%atener(atom_b) + 0.5_dp*etot 947 atprop_env%atener(iatom) = atprop_env%atener(iatom) + 0.5_dp*vbc 949 atprop_env%atener(jatom) = atprop_env%atener(jatom) + 0.5_dp*vbc 1066 atprop_env%atener(iatom) = atprop_env%atener(iatom) + vbc
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H A D | se_fock_matrix_coulomb.F | 133 LOGICAL :: anag, atener, check, defined, found, & local 180 atener = atprop%energy 325 IF (atener) THEN 425 IF (atener) THEN 556 atener = atprop%energy 783 IF (atener) THEN 863 LOGICAL :: anag, atener, check, defined, found, & local 908 atener = atprop%energy 1073 IF (atener) THEN 1293 atener = atprop%energy [all …]
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H A D | qs_dispersion_pairpot.F | 883 REAL(KIND=dp), DIMENSION(:), POINTER :: atener local 938 atener => atprop%atevdw 1215 atener(iatom) = atener(iatom) - 0.5_dp*xp*fdmp*fac 1216 atener(jatom) = atener(jatom) - 0.5_dp*xp*fdmp*fac 1262 atener(iatom) = atener(iatom) - 0.5_dp*(e6 + e8 + srbe) 1263 atener(jatom) = atener(jatom) - 0.5_dp*(e6 + e8 + srbe) 1431 atener(iatom) = atener(iatom) - e9/3._dp 1432 atener(jatom) = atener(jatom) - e9/3._dp 1433 atener(katom) = atener(katom) - e9/3._dp
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H A D | fist_force.F | 351 atprop_env%atener, fist_nonbond_env%charges) 352 atprop_env%atener = atprop_env%atener + thermo%e_neut/SIZE(atprop_env%atener) 661 atprop_env%atener(ii) = atprop_env%atener(ii) + e_coulomb(node)
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H A D | spme.F | 258 atprop%atener(p1) = atprop%atener(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
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H A D | pme.F | 270 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols 280 atprop%atener(p2) = atprop%atener(p2) + 0.5_dp*fat1*dvols
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H A D | force_env_methods.F | 413 CALL mp_sum(atprop_env%atener, force_env%para_env%group) 419 (i, atprop_env%atener(i), i=1, SIZE(atprop_env%atener)) 421 sum_energy = accurate_sum(atprop_env%atener(:))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | atprop_types.F | 32 REAL(KIND=dp), DIMENSION(:), POINTER :: atener component 57 NULLIFY (atprop_env%atener, atprop_env%atstress) 79 CALL atprop_array_init(atprop_env%atener, natom) 168 CALL atprop_array_release(atprop_env%atener)
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | atprop_types.F | 32 REAL(KIND=dp), DIMENSION(:), POINTER :: atener component 57 NULLIFY (atprop_env%atener, atprop_env%atstress) 79 CALL atprop_array_init(atprop_env%atener, natom) 168 CALL atprop_array_release(atprop_env%atener)
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/dports/www/dooble/dooble-2021.12.05/Dictionaries/an_ES/ |
H A D | an_ES.dic | 139 atener/ACDE
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