Searched refs:transdip (Results 1 – 4 of 4) sorted by relevance
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/Thiophene/ |
| H A D | QMMM_LAMMPS.ipynb | 506 " transdip=[]\n",
508 " transdip.append(np.array(orb['region_0']['orbitals']['transition_dipoles'][k][()]))\n",
510 " for b in transdip:\n",
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/LAMMPS/Thiophene/ |
| H A D | QMMM_LAMMPS.ipynb | 506 " transdip=[]\n",
508 " transdip.append(np.array(orb['region_0']['orbitals']['transition_dipoles'][k][()]))\n",
510 " for b in transdip:\n",
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_tdp_utils.F | 2685 COMPLEX(dp), ALLOCATABLE, DIMENSION(:, :) :: transdip local
2719 ALLOCATE (transdip(ntot, 1))
2741 CALL cp_cfm_get_submatrix(dip_cfm, transdip)
2744 osc_str(:) = osc_str(:) + REAL(transdip(2:ntot, 1))**2 + AIMAG(transdip(2:ntot, 1))**2
2763 DEALLOCATE (amew_dip, transdip)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_tdp_utils.F | 3702 COMPLEX(dp), ALLOCATABLE, DIMENSION(:, :) :: transdip local
3736 ALLOCATE (transdip(ntot, 1))
3758 CALL cp_cfm_get_submatrix(dip_cfm, transdip)
3761 osc_str(:) = osc_str(:) + REAL(transdip(2:ntot, 1))**2 + AIMAG(transdip(2:ntot, 1))**2
3780 DEALLOCATE (amew_dip, transdip)
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