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Searched refs:mm_atom_chrg (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_create.F120 REAL(dp), DIMENSION(:), POINTER :: mm_atom_chrg, mm_el_pot_radius, & local
145 NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
291 ALLOCATE (mm_atom_chrg(SIZE(mm_atom_index)))
294 mm_atom_chrg = 0.0_dp
300 mm_atom_chrg=mm_atom_chrg, &
309 qmmm_env_qm%mm_atom_chrg => mm_atom_chrg
324 mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, &
332 CALL print_qmmm_charges(mm_atom_index, mm_atom_chrg, mm_el_pot_radius, &
380 mm_atom_chrg=mm_atom_chrg, &
411 mm_atom_chrg=mm_atom_chrg)
H A Dqmmm_init.F166 mm_atom_chrg(I) = qi
175 mm_atom_chrg(I) = qcore
190 mm_atom_chrg(i) = mm_atom_chrg(i)*mm_link_scale_factor(ilink)
238 qi = mm_atom_chrg(I)
256 qi = added_charges%mm_atom_chrg(I)
393 maxchrg = MAXVAL(ABS(mm_atom_chrg(:)))
569 maxchrg = MAXVAL(ABS(mm_atom_chrg(:)))
1339 mm_atom_chrg=mm_atom_chrg, mm_el_pot_radius=mm_el_pot_radius, &
1343 mm_atom_chrg(ind1) = 0.0_dp
1366 mm_atom_chrg=mm_atom_chrg, mm_el_pot_radius=mm_el_pot_radius, &
[all …]
H A Dqmmm_tb_methods.F197 qmmm_env%added_charges%mm_atom_chrg, &
418 charges_mm(Imp) = qmmm_env%mm_atom_chrg(Imm)
442 charges_mm(Imp) = qmmm_env%added_charges%mm_atom_chrg(Imm)
490 qmmm_env%added_charges%mm_atom_chrg, &
495 qmmm_env%added_charges%mm_atom_chrg, &
530 qmmm_env%added_charges%mm_atom_chrg, &
722 qmmm_env%added_charges%mm_atom_chrg, &
728 qmmm_env%added_charges%mm_atom_chrg, &
965 charges_mm(Imp) = qmmm_env%mm_atom_chrg(Imm)
1079 qmmm_env%added_charges%mm_atom_chrg, &
[all …]
H A Dqmmm_types_low.F151 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_atom_chrg component
220 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_atom_chrg component
359 qmmm_env%mm_atom_index, qmmm_env%mm_atom_chrg, &
417 IF (ASSOCIATED(qmmm_env%mm_atom_chrg)) THEN
418 DEALLOCATE (qmmm_env%mm_atom_chrg)
646 IF (ASSOCIATED(added_charges%mm_atom_chrg)) THEN
647 DEALLOCATE (added_charges%mm_atom_chrg)
738 added_charges%mm_atom_chrg, &
753 ALLOCATE (added_charges%mm_atom_chrg(ndim))
H A Dqmmm_se_forces.F170 qmmm_env%mm_atom_chrg, &
190 qmmm_env%added_charges%mm_atom_chrg, &
H A Dqmmm_se_energy.F199 qmmm_env%mm_atom_chrg, &
217 qmmm_env%added_charges%mm_atom_chrg, &
H A Dqmmm_gpw_energy.F268 CPASSERT(ASSOCIATED(qmmm_env%mm_atom_chrg))
283 qmmm_env%mm_atom_chrg, qmmm_env%mm_atom_index, &
292 qmmm_env%added_charges%mm_atom_chrg, &
H A Dqmmm_gpw_forces.F433 CPASSERT(ASSOCIATED(qmmm_env%mm_atom_chrg))
531 qmmm_env%mm_atom_chrg, qmmm_env%mm_atom_index,&
539 qmmm_env%added_charges%mm_atom_chrg,&
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_create.F120 REAL(dp), DIMENSION(:), POINTER :: mm_atom_chrg, mm_el_pot_radius, & local
145 NULLIFY (mm_atom_chrg, mm_el_pot_radius, qmmm_env_mm, fist_env)
291 ALLOCATE (mm_atom_chrg(SIZE(mm_atom_index)))
294 mm_atom_chrg = 0.0_dp
300 mm_atom_chrg=mm_atom_chrg, &
309 qmmm_env_qm%mm_atom_chrg => mm_atom_chrg
324 mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, &
332 CALL print_qmmm_charges(mm_atom_index, mm_atom_chrg, mm_el_pot_radius, &
380 mm_atom_chrg=mm_atom_chrg, &
411 mm_atom_chrg=mm_atom_chrg)
H A Dqmmm_init.F166 mm_atom_chrg(I) = qi
175 mm_atom_chrg(I) = qcore
190 mm_atom_chrg(i) = mm_atom_chrg(i)*mm_link_scale_factor(ilink)
238 qi = mm_atom_chrg(I)
256 qi = added_charges%mm_atom_chrg(I)
393 maxchrg = MAXVAL(ABS(mm_atom_chrg(:)))
569 maxchrg = MAXVAL(ABS(mm_atom_chrg(:)))
1339 mm_atom_chrg=mm_atom_chrg, mm_el_pot_radius=mm_el_pot_radius, &
1343 mm_atom_chrg(ind1) = 0.0_dp
1366 mm_atom_chrg=mm_atom_chrg, mm_el_pot_radius=mm_el_pot_radius, &
[all …]
H A Dqmmm_tb_methods.F197 qmmm_env%added_charges%mm_atom_chrg, &
418 charges_mm(Imp) = qmmm_env%mm_atom_chrg(Imm)
442 charges_mm(Imp) = qmmm_env%added_charges%mm_atom_chrg(Imm)
490 qmmm_env%added_charges%mm_atom_chrg, &
495 qmmm_env%added_charges%mm_atom_chrg, &
530 qmmm_env%added_charges%mm_atom_chrg, &
722 qmmm_env%added_charges%mm_atom_chrg, &
728 qmmm_env%added_charges%mm_atom_chrg, &
965 charges_mm(Imp) = qmmm_env%mm_atom_chrg(Imm)
1079 qmmm_env%added_charges%mm_atom_chrg, &
[all …]
H A Dqmmm_types_low.F151 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_atom_chrg component
220 REAL(KIND=dp), DIMENSION(:), POINTER :: mm_atom_chrg component
359 qmmm_env%mm_atom_index, qmmm_env%mm_atom_chrg, &
417 IF (ASSOCIATED(qmmm_env%mm_atom_chrg)) THEN
418 DEALLOCATE (qmmm_env%mm_atom_chrg)
646 IF (ASSOCIATED(added_charges%mm_atom_chrg)) THEN
647 DEALLOCATE (added_charges%mm_atom_chrg)
738 added_charges%mm_atom_chrg, &
753 ALLOCATE (added_charges%mm_atom_chrg(ndim))
H A Dqmmm_se_forces.F170 qmmm_env%mm_atom_chrg, &
190 qmmm_env%added_charges%mm_atom_chrg, &
H A Dqmmm_se_energy.F199 qmmm_env%mm_atom_chrg, &
217 qmmm_env%added_charges%mm_atom_chrg, &
H A Dqmmm_gpw_energy.F268 CPASSERT(ASSOCIATED(qmmm_env%mm_atom_chrg))
283 qmmm_env%mm_atom_chrg, qmmm_env%mm_atom_index, &
292 qmmm_env%added_charges%mm_atom_chrg, &
H A Dqmmm_gpw_forces.F433 CPASSERT(ASSOCIATED(qmmm_env%mm_atom_chrg))
531 qmmm_env%mm_atom_chrg, qmmm_env%mm_atom_index, &
539 qmmm_env%added_charges%mm_atom_chrg, &