Home
last modified time | relevance | path

Searched refs:atprop_env (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Datprop_types.F55 CALL atprop_release(atprop_env)
56 ALLOCATE (atprop_env)
57 NULLIFY (atprop_env%atener, atprop_env%atstress)
58 …NULLIFY (atprop_env%ateb, atprop_env%atevdw, atprop_env%ategcp, atprop_env%atecc, atprop_env%ateco…
59 NULLIFY (atprop_env%ateself, atprop_env%atexc, atprop_env%ate1c)
60 atprop_env%energy = .FALSE.
61 atprop_env%stress = .FALSE.
78 IF (atprop_env%energy) THEN
90 IF (atprop_env%stress) THEN
182 DEALLOCATE (atprop_env)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Datprop_types.F55 CALL atprop_release(atprop_env)
56 ALLOCATE (atprop_env)
57 NULLIFY (atprop_env%atener, atprop_env%atstress)
58 …NULLIFY (atprop_env%ateb, atprop_env%atevdw, atprop_env%ategcp, atprop_env%atecc, atprop_env%ateco…
59 NULLIFY (atprop_env%ateself, atprop_env%atexc, atprop_env%ate1c)
60 atprop_env%energy = .FALSE.
61 atprop_env%stress = .FALSE.
78 IF (atprop_env%energy) THEN
90 IF (atprop_env%stress) THEN
182 DEALLOCATE (atprop_env)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
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
543 atprop_env%atstress(j, i, atom_a) = atprop_env%atstress(j, i, atom_a) + &
945 IF (atprop_env%energy) THEN
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
978 atprop_env%atstress(:, :, iatom) = atprop_env%atstress(:, :, iatom) + 0.5_dp*fbc(:, :)
980 atprop_env%atstress(:, :, jatom) = atprop_env%atstress(:, :, jatom) + 0.5_dp*fbc(:, :)
1064 IF (atprop_env%energy) THEN
1066 atprop_env%atener(iatom) = atprop_env%atener(iatom) + vbc
[all …]
H A Dfist_force.F171 atprop=atprop_env)
301 atprop_env=atprop_env, &
305 pot_nonbond, f_nonbond, pv_nonbond, atprop_env=atprop_env, &
349 IF (atprop_env%energy) THEN
352 atprop_env%atener = atprop_env%atener + thermo%e_neut/SIZE(atprop_env%atener)
536 cell=cell, use_virial=use_virial, atprop_env=atprop_env)
660 IF (atprop_env%energy) THEN
661 atprop_env%atener(ii) = atprop_env%atener(ii) + e_coulomb(node)
664 … atprop_env%atstress(:, :, ii) = atprop_env%atstress(:, :, ii) + pv_coulomb(:, :, node)
668 IF (atprop_env%energy) THEN
[all …]
H A Dforce_env_methods.F238 NULLIFY (logger, virial, subsys, atprop_env, cell)
264 CALL atprop_init(atprop_env, nat)
421 IF (atprop_env%energy) THEN
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(:))
477 IF (atprop_env%stress) THEN
480 DO i = 1, SIZE(atprop_env%atstress, 3)
481 atprop_env%atstress(:, :, i) = 0.5_dp*(atprop_env%atstress(:, :, i) &
486 DO i = 1, SIZE(atprop_env%atstress, 3)
[all …]
H A Dfist_intra_force.F84 f_imptor, f_opbend, cell, use_virial, atprop_env) argument
101 TYPE(atprop_type), POINTER :: atprop_env local
148 atener = atprop_env%energy
149 IF (atener) ener_a => atprop_env%atener
150 atstress = atprop_env%stress
151 IF (atstress) pv_a => atprop_env%atstress
/dports/science/cp2k-data/cp2k-7.1.0/src/
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
543 atprop_env%atstress(j, i, atom_a) = atprop_env%atstress(j, i, atom_a) + &
945 IF (atprop_env%energy) THEN
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
978 atprop_env%atstress(:, :, iatom) = atprop_env%atstress(:, :, iatom) + 0.5_dp*fbc(:, :)
980 atprop_env%atstress(:, :, jatom) = atprop_env%atstress(:, :, jatom) + 0.5_dp*fbc(:, :)
1064 IF (atprop_env%energy) THEN
1066 atprop_env%atener(iatom) = atprop_env%atener(iatom) + vbc
[all …]
H A Dfist_force.F171 atprop=atprop_env)
301 atprop_env=atprop_env, &
305 pot_nonbond, f_nonbond, pv_nonbond, atprop_env=atprop_env, &
349 IF (atprop_env%energy) THEN
352 atprop_env%atener = atprop_env%atener + thermo%e_neut/SIZE(atprop_env%atener)
536 cell=cell, use_virial=use_virial, atprop_env=atprop_env)
660 IF (atprop_env%energy) THEN
661 atprop_env%atener(ii) = atprop_env%atener(ii) + e_coulomb(node)
664 … atprop_env%atstress(:, :, ii) = atprop_env%atstress(:, :, ii) + pv_coulomb(:, :, node)
668 IF (atprop_env%energy) THEN
[all …]
H A Dforce_env_methods.F229 NULLIFY (logger, virial, subsys, atprop_env, cell)
255 CALL atprop_init(atprop_env, nat)
412 IF (atprop_env%energy) THEN
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(:))
447 IF (atprop_env%stress) THEN
450 DO i = 1, SIZE(atprop_env%atstress, 3)
451 atprop_env%atstress(:, :, i) = 0.5_dp*(atprop_env%atstress(:, :, i) &
456 DO i = 1, SIZE(atprop_env%atstress, 3)
[all …]
H A Dfist_intra_force.F84 f_imptor, f_opbend, cell, use_virial, atprop_env) argument
101 TYPE(atprop_type), POINTER :: atprop_env local
148 atener = atprop_env%energy
149 IF (atener) ener_a => atprop_env%atener
150 atstress = atprop_env%stress
151 IF (atstress) pv_a => atprop_env%atstress