/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_create.F | 120 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)
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H A D | qmmm_init.F | 166 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 …]
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H A D | qmmm_tb_methods.F | 197 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 …]
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H A D | qmmm_types_low.F | 151 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))
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H A D | qmmm_se_forces.F | 170 qmmm_env%mm_atom_chrg, & 190 qmmm_env%added_charges%mm_atom_chrg, &
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H A D | qmmm_se_energy.F | 199 qmmm_env%mm_atom_chrg, & 217 qmmm_env%added_charges%mm_atom_chrg, &
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H A D | qmmm_gpw_energy.F | 268 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, &
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H A D | qmmm_gpw_forces.F | 433 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,&
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_create.F | 120 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)
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H A D | qmmm_init.F | 166 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 …]
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H A D | qmmm_tb_methods.F | 197 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 …]
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H A D | qmmm_types_low.F | 151 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))
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H A D | qmmm_se_forces.F | 170 qmmm_env%mm_atom_chrg, & 190 qmmm_env%added_charges%mm_atom_chrg, &
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H A D | qmmm_se_energy.F | 199 qmmm_env%mm_atom_chrg, & 217 qmmm_env%added_charges%mm_atom_chrg, &
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H A D | qmmm_gpw_energy.F | 268 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, &
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H A D | qmmm_gpw_forces.F | 433 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, &
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