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Searched refs:atener (Results 1 – 25 of 56) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_energy_utils.F249 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 …]
H A Dqs_gcp_method.F84 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
H A Dfist_intra_force.F109 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
H A Dse_core_core.F89 LOGICAL :: anag, atener, defined, use_virial local
135 atener = atprop%energy
136 IF (atener) THEN
241 IF (atener) THEN
H A Dfist_nonbond_force.F508 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
H A Dse_fock_matrix_coulomb.F133 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 …]
H A Dqs_dispersion_pairpot.F1217 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
H A Dspme.F258 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
H A Dfist_force.F351 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)
H A Dpme.F270 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
280 atprop%atener(p2) = atprop%atener(p2) + 0.5_dp*fat1*dvols
H A Dforce_env_methods.F422 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(:))
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_energy_utils.F249 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 …]
H A Dqs_gcp_method.F84 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
H A Dfist_intra_force.F109 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
H A Dse_core_core.F89 LOGICAL :: anag, atener, defined, use_virial local
135 atener = atprop%energy
136 IF (atener) THEN
241 IF (atener) THEN
H A Dfist_nonbond_force.F508 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
H A Dse_fock_matrix_coulomb.F133 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 …]
H A Dqs_dispersion_pairpot.F883 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
H A Dfist_force.F351 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)
H A Dspme.F258 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
H A Dpme.F270 atprop%atener(p1) = atprop%atener(p1) + 0.5_dp*fat1*dvols
280 atprop%atener(p2) = atprop%atener(p2) + 0.5_dp*fat1*dvols
H A Dforce_env_methods.F413 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(:))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Datprop_types.F32 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Datprop_types.F32 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)
/dports/www/dooble/dooble-2021.12.05/Dictionaries/an_ES/
H A Dan_ES.dic139 atener/ACDE

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