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Searched refs:mm_atom_index (Results 1 – 22 of 22) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_elpot.F77 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
212 NULLIFY (mm_atom_index)
213 ALLOCATE (mm_atom_index(1))
217 Ndim = SIZE(mm_atom_index)
218 mm_atom_index(Ndim) = J
219 CALL reallocate(mm_atom_index, 1, Ndim + 1)
222 CALL reallocate(mm_atom_index, 1, Ndim)
227 mm_atom_index=mm_atom_index)
248 mm_atom_index) argument
254 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
[all …]
H A Dqmmm_tb_methods.F408 nmm = SIZE(Pot%mm_atom_index)
414 Imm = Pot%mm_atom_index(Imp)
432 nmm = SIZE(Pot%mm_atom_index)
438 Imm = Pot%mm_atom_index(Imp)
955 nmm = SIZE(Pot%mm_atom_index)
961 Imm = Pot%mm_atom_index(Imp)
988 Imm = Pot%mm_atom_index(Imp)
1281 Imm = Pot%mm_atom_index(Imp)
1282 IndMM = mm_atom_index(Imm)
1365 Imm = Pot%mm_atom_index(Imp)
[all …]
H A Dqmmm_per_elpot.F101 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
223 NULLIFY (mm_atom_index)
224 ALLOCATE (mm_atom_index(SIZE(potentials(K)%pot%mm_atom_index)))
225 mm_atom_index = potentials(K)%pot%mm_atom_index
227 NULLIFY (per_potentials(K)%Pot%LG, per_potentials(K)%Pot%mm_atom_index, &
231 Fac=Fac, mm_atom_index=mm_atom_index, &
238 npt = REAL(ncoarset, KIND=dp)*REAL(ndim, KIND=dp)*REAL(SIZE(mm_atom_index), KIND=dp)
239 npl = REAL(ncoarsel, KIND=dp)*REAL(ndim, KIND=dp)*REAL(SIZE(mm_atom_index), KIND=dp)
280 … Fac, mm_atom_index, mm_cell, para_env, qmmm_per_section, print_section) argument
286 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
[all …]
H A Dqmmm_create.F143 NULLIFY (qm_atom_index, mm_atom_index, qm_atom_type)
245 mm_atom_index, &
253 qmmm_env_qm%mm_atom_index => mm_atom_index
258 qmmm_env_qm%num_mm_atoms = SIZE(mm_atom_index)
291 ALLOCATE (mm_atom_chrg(SIZE(mm_atom_index)))
292 ALLOCATE (mm_el_pot_radius(SIZE(mm_atom_index)))
293 ALLOCATE (mm_el_pot_radius_corr(SIZE(mm_atom_index)))
303 mm_atom_index=mm_atom_index, &
317 mm_el_pot_radius_corr, mm_atom_index, iw)
325 added_charges, mm_atom_index)
[all …]
H A Dqmmm_types_low.F80 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
94 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
359 qmmm_env%mm_atom_index, qmmm_env%mm_atom_chrg, &
411 IF (ASSOCIATED(qmmm_env%mm_atom_index)) THEN
412 DEALLOCATE (qmmm_env%mm_atom_index)
569 DEALLOCATE (Potentials(I)%Pot%mm_atom_index)
606 DEALLOCATE (Per_Potentials(I)%Pot%mm_atom_index)
643 IF (ASSOCIATED(added_charges%mm_atom_index)) THEN
644 DEALLOCATE (added_charges%mm_atom_index)
736 added_charges%mm_atom_index, &
[all …]
H A Dqmmm_init.F156 DO I = 1, SIZE(mm_atom_index)
157 IndMM = mm_atom_index(I)
186 DO i = 1, SIZE(mm_atom_index)
189 IndMM = mm_atom_index(I)
236 DO I = 1, SIZE(mm_atom_index)
237 IndMM = mm_atom_index(I)
785 ALLOCATE (mm_atom_index(size_mm_system))
1341 mm_atom_index=mm_atom_index, move=n_moves, Ind1=ind1)
1368 mm_atom_index=mm_atom_index)
1419 GetId: DO WHILE (i <= SIZE(mm_atom_index))
[all …]
H A Dqmmm_gpw_forces.F306 mm_atom_index=qmmm_env%mm_atom_index,&
722 mm_atom_index=mm_atom_index,&
740 mm_atom_index=mm_atom_index,&
1155 mm_atom_index=mm_atom_index,&
1333 mm_atom_index=mm_atom_index,&
1414 IndMM = mm_atom_index(I)
1670 IndMM = mm_atom_index(I)
1681 mm_atom_index=mm_atom_index,&
1702 IndMM = mm_atom_index(I)
1786 IndMM = mm_atom_index(I)
[all …]
H A Dqmmm_gpw_energy.F269 CPASSERT(ASSOCIATED(qmmm_env%mm_atom_index))
430 Atoms: DO Imm = 1, SIZE(pot%mm_atom_index)
435 LIndMM = pot%mm_atom_index(Imm)
436 IndMM = mm_atom_index(LIndMM)
481 mm_atom_index=mm_atom_index, &
495 mm_atom_index=mm_atom_index, &
590 LIndMM = per_pot%mm_atom_index(Imm)
591 IndMM = mm_atom_index(LIndMM)
793 Atoms: DO Imm = 1, SIZE(pot%mm_atom_index)
798 LIndMM = pot%mm_atom_index(Imm)
[all …]
H A Dqmmm_se_forces.F171 qmmm_env%mm_atom_index, &
191 qmmm_env%added_charges%mm_atom_index, &
258 potentials, particles_mm, mm_charges, mm_atom_index, & argument
267 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
294 LoopMM: DO Imp = 1, SIZE(Pot%mm_atom_index)
295 Imm = Pot%mm_atom_index(Imp)
296 IndMM = mm_atom_index(Imm)
H A Dqmmm_se_energy.F200 qmmm_env%mm_atom_index, &
218 qmmm_env%added_charges%mm_atom_index, &
274 particles_mm, mm_charges, mm_atom_index, & argument
283 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
310 LoopMM: DO Imp = 1, SIZE(Pot%mm_atom_index)
311 Imm = Pot%mm_atom_index(Imp)
312 IndMM = mm_atom_index(Imm)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_elpot.F77 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
212 NULLIFY (mm_atom_index)
213 ALLOCATE (mm_atom_index(1))
217 Ndim = SIZE(mm_atom_index)
218 mm_atom_index(Ndim) = J
219 CALL reallocate(mm_atom_index, 1, Ndim + 1)
222 CALL reallocate(mm_atom_index, 1, Ndim)
227 mm_atom_index=mm_atom_index)
248 mm_atom_index) argument
254 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
[all …]
H A Dqmmm_tb_methods.F408 nmm = SIZE(Pot%mm_atom_index)
414 Imm = Pot%mm_atom_index(Imp)
432 nmm = SIZE(Pot%mm_atom_index)
438 Imm = Pot%mm_atom_index(Imp)
955 nmm = SIZE(Pot%mm_atom_index)
961 Imm = Pot%mm_atom_index(Imp)
988 Imm = Pot%mm_atom_index(Imp)
1281 Imm = Pot%mm_atom_index(Imp)
1282 IndMM = mm_atom_index(Imm)
1365 Imm = Pot%mm_atom_index(Imp)
[all …]
H A Dqmmm_per_elpot.F101 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
223 NULLIFY (mm_atom_index)
224 ALLOCATE (mm_atom_index(SIZE(potentials(K)%pot%mm_atom_index)))
225 mm_atom_index = potentials(K)%pot%mm_atom_index
227 NULLIFY (per_potentials(K)%Pot%LG, per_potentials(K)%Pot%mm_atom_index, &
231 Fac=Fac, mm_atom_index=mm_atom_index, &
238 npt = REAL(ncoarset, KIND=dp)*REAL(ndim, KIND=dp)*REAL(SIZE(mm_atom_index), KIND=dp)
239 npl = REAL(ncoarsel, KIND=dp)*REAL(ndim, KIND=dp)*REAL(SIZE(mm_atom_index), KIND=dp)
280 … Fac, mm_atom_index, mm_cell, para_env, qmmm_per_section, print_section) argument
286 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
[all …]
H A Dqmmm_create.F143 NULLIFY (qm_atom_index, mm_atom_index, qm_atom_type)
245 mm_atom_index, &
253 qmmm_env_qm%mm_atom_index => mm_atom_index
258 qmmm_env_qm%num_mm_atoms = SIZE(mm_atom_index)
291 ALLOCATE (mm_atom_chrg(SIZE(mm_atom_index)))
292 ALLOCATE (mm_el_pot_radius(SIZE(mm_atom_index)))
293 ALLOCATE (mm_el_pot_radius_corr(SIZE(mm_atom_index)))
303 mm_atom_index=mm_atom_index, &
317 mm_el_pot_radius_corr, mm_atom_index, iw)
325 added_charges, mm_atom_index)
[all …]
H A Dqmmm_types_low.F80 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
94 INTEGER, DIMENSION(:), POINTER :: mm_atom_index component
359 qmmm_env%mm_atom_index, qmmm_env%mm_atom_chrg, &
411 IF (ASSOCIATED(qmmm_env%mm_atom_index)) THEN
412 DEALLOCATE (qmmm_env%mm_atom_index)
569 DEALLOCATE (Potentials(I)%Pot%mm_atom_index)
606 DEALLOCATE (Per_Potentials(I)%Pot%mm_atom_index)
643 IF (ASSOCIATED(added_charges%mm_atom_index)) THEN
644 DEALLOCATE (added_charges%mm_atom_index)
736 added_charges%mm_atom_index, &
[all …]
H A Dqmmm_init.F156 DO I = 1, SIZE(mm_atom_index)
157 IndMM = mm_atom_index(I)
186 DO i = 1, SIZE(mm_atom_index)
189 IndMM = mm_atom_index(I)
236 DO I = 1, SIZE(mm_atom_index)
237 IndMM = mm_atom_index(I)
785 ALLOCATE (mm_atom_index(size_mm_system))
1341 mm_atom_index=mm_atom_index, move=n_moves, Ind1=ind1)
1368 mm_atom_index=mm_atom_index)
1419 GetId: DO WHILE (i <= SIZE(mm_atom_index))
[all …]
H A Dqmmm_gpw_forces.F306 mm_atom_index=qmmm_env%mm_atom_index, &
722 mm_atom_index=mm_atom_index, &
740 mm_atom_index=mm_atom_index, &
1154 mm_atom_index=mm_atom_index, &
1332 mm_atom_index=mm_atom_index, &
1413 IndMM = mm_atom_index(I)
1669 IndMM = mm_atom_index(I)
1680 mm_atom_index=mm_atom_index, &
1701 IndMM = mm_atom_index(I)
1785 IndMM = mm_atom_index(I)
[all …]
H A Dqmmm_gpw_energy.F269 CPASSERT(ASSOCIATED(qmmm_env%mm_atom_index))
430 Atoms: DO Imm = 1, SIZE(pot%mm_atom_index)
435 LIndMM = pot%mm_atom_index(Imm)
436 IndMM = mm_atom_index(LIndMM)
481 mm_atom_index=mm_atom_index, &
495 mm_atom_index=mm_atom_index, &
590 LIndMM = per_pot%mm_atom_index(Imm)
591 IndMM = mm_atom_index(LIndMM)
793 Atoms: DO Imm = 1, SIZE(pot%mm_atom_index)
798 LIndMM = pot%mm_atom_index(Imm)
[all …]
H A Dqmmm_se_forces.F171 qmmm_env%mm_atom_index, &
191 qmmm_env%added_charges%mm_atom_index, &
258 potentials, particles_mm, mm_charges, mm_atom_index, & argument
267 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
294 LoopMM: DO Imp = 1, SIZE(Pot%mm_atom_index)
295 Imm = Pot%mm_atom_index(Imp)
296 IndMM = mm_atom_index(Imm)
H A Dqmmm_se_energy.F200 qmmm_env%mm_atom_index, &
218 qmmm_env%added_charges%mm_atom_index, &
274 particles_mm, mm_charges, mm_atom_index, & argument
283 INTEGER, DIMENSION(:), POINTER :: mm_atom_index local
310 LoopMM: DO Imp = 1, SIZE(Pot%mm_atom_index)
311 Imm = Pot%mm_atom_index(Imp)
312 IndMM = mm_atom_index(Imm)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dthermostat_utils.F886 atom_index1 => qmmm_env%qm%mm_atom_index
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dthermostat_utils.F886 atom_index1 => qmmm_env%qm%mm_atom_index