/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_elpot.F | 77 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 …]
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H A D | qmmm_tb_methods.F | 408 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 …]
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H A D | qmmm_per_elpot.F | 101 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 …]
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H A D | qmmm_create.F | 143 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 …]
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H A D | qmmm_types_low.F | 80 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 …]
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H A D | qmmm_init.F | 156 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 …]
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H A D | qmmm_gpw_forces.F | 306 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 …]
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H A D | qmmm_gpw_energy.F | 269 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 …]
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H A D | qmmm_se_forces.F | 171 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)
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H A D | qmmm_se_energy.F | 200 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_elpot.F | 77 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 …]
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H A D | qmmm_tb_methods.F | 408 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 …]
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H A D | qmmm_per_elpot.F | 101 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 …]
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H A D | qmmm_create.F | 143 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 …]
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H A D | qmmm_types_low.F | 80 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 …]
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H A D | qmmm_init.F | 156 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 …]
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H A D | qmmm_gpw_forces.F | 306 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 …]
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H A D | qmmm_gpw_energy.F | 269 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 …]
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H A D | qmmm_se_forces.F | 171 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)
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H A D | qmmm_se_energy.F | 200 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | thermostat_utils.F | 886 atom_index1 => qmmm_env%qm%mm_atom_index
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | thermostat_utils.F | 886 atom_index1 => qmmm_env%qm%mm_atom_index
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