| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_dftb_parameters.F | 106 REAL(dp), DIMENSION(0:3) :: eta, occupation, skself local
235 skself = 0._dp
250 READ (runit, fmt=*, END=1, err=1) skself(2:0:-1), energy, &
271 CALL mp_bcast(skself, para_env%source, para_env%group)
278 skself=skself, energy=energy, eta=eta, occupation=occupation)
322 IF ((ABS(skself(l)) > 0._dp) .OR. &
446 skself = 0._dp
462 READ (runit, fmt=*, END=1, err=1) skself(2:0:-1), energy, &
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| H A D | qs_dftb_utils.F | 78 dftb_parameter%skself = 0.0_dp
126 … lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq) argument
135 REAL(KIND=dp), DIMENSION(0:3), OPTIONAL :: skself, occupation, eta local
150 IF (PRESENT(skself)) skself = dftb_parameter%skself
183 … lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq) argument
192 REAL(KIND=dp), DIMENSION(0:3), OPTIONAL :: skself, occupation, eta local
207 IF (PRESENT(skself)) dftb_parameter%skself = skself
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| H A D | qs_dftb_matrices.F | 113 REAL(KIND=dp), DIMENSION(0:3) :: eta_a, eta_b, skself local
241 defined=defined, lmax=lmaxi, skself=skself, &
318 fblock(i, i) = fblock(i, i) + skself(orbptr(i))
682 REAL(KIND=dp), DIMENSION(0:3) :: skself local
748 defined=defined, lmax=lmaxi, skself=skself, &
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| H A D | qs_dftb_types.F | 34 REAL(KIND=dp), DIMENSION(0:3) :: skself !orbital energy component
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_dftb_parameters.F | 106 REAL(dp), DIMENSION(0:3) :: eta, occupation, skself local
235 skself = 0._dp
250 READ (runit, fmt=*, END=1, err=1) skself(2:0:-1), energy, &
271 CALL mp_bcast(skself, para_env%source, para_env%group)
278 skself=skself, energy=energy, eta=eta, occupation=occupation)
322 IF ((ABS(skself(l)) > 0._dp) .OR. &
446 skself = 0._dp
462 READ (runit, fmt=*, END=1, err=1) skself(2:0:-1), energy, &
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| H A D | qs_dftb_utils.F | 78 dftb_parameter%skself = 0.0_dp
126 … lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq) argument
135 REAL(KIND=dp), DIMENSION(0:3), OPTIONAL :: skself, occupation, eta local
150 IF (PRESENT(skself)) skself = dftb_parameter%skself
183 … lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq) argument
192 REAL(KIND=dp), DIMENSION(0:3), OPTIONAL :: skself, occupation, eta local
207 IF (PRESENT(skself)) dftb_parameter%skself = skself
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| H A D | qs_dftb_matrices.F | 113 REAL(KIND=dp), DIMENSION(0:3) :: eta_a, eta_b, skself local
241 defined=defined, lmax=lmaxi, skself=skself, &
318 fblock(i, i) = fblock(i, i) + skself(orbptr(i))
682 REAL(KIND=dp), DIMENSION(0:3) :: skself local
748 defined=defined, lmax=lmaxi, skself=skself, &
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| H A D | qs_dftb_types.F | 34 REAL(KIND=dp), DIMENSION(0:3) :: skself !orbital energy component
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