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Searched refs:sccTol (Results 1 – 5 of 5) sorted by relevance

/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_md/
H A Dxlbomd.F9045 real(dp) :: sccTol component
72 real(dp) :: sccTol, sccTol0 component
107 @:ASSERT(input%sccTol > 0.0_dp)
124 this%sccTol = input%sccTol
162 subroutine setDefaultSCCParameters(this, minSCCIter, maxSCCIter, sccTol) argument
174 real(dp), intent(in) :: sccTol local
178 this%sccTol0 = sccTol
198 subroutine getSCCParameters(this, minSCCIter, maxSCCIter, sccTol) argument
210 real(dp), intent(out) :: sccTol local
215 sccTol = this%sccTol0
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/
H A Dinputdata.F90104 real(dp) :: sccTol = 0.0_dp component
H A Dmain.F90464 call initSccLoop(tSccCalc, xlbomdIntegrator, minSccIter, maxSccIter, sccTol, tConverged, tNegf)
607 & iGeoStep, iSccIter, minSccIter, maxSccIter, sccTol, tStopScc, tMixBlockCharges,&
614 & iGeoStep, iSccIter, minSccIter, maxSccIter, sccTol, tStopScc, tReadChrg, q0,&
1574 subroutine initSccLoop(tSccCalc, xlbomdIntegrator, minSccIter, maxSccIter, sccTol, tConverged,& argument
1590 real(dp), intent(inout) :: sccTol local
1599 call xlbomdIntegrator%getSCCParameters(minSccIter, maxSccIter, sccTol)
3524 real(dp), intent(in) :: sccTol local
3592 tConverged = (sccErrorQ < sccTol)&
3627 & maxSccIter, sccTol, tStopScc, tReadChrg, q0, qInput, sccErrorQ, tConverged, deltaRhoOut,& argument
3673 real(dp), intent(in) :: sccTol local
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H A Dinitprogram.F90200 real(dp) :: sccTol variable
1196 sccTol = input%ctrl%sccTol
2202 call xlbomdIntegrator%setDefaultSCCParameters(minSccIter, maxSccIter, sccTol)
2750 write(stdOut, "(A,':',T30,E14.6)") "SCC-tolerance", sccTol
H A Dparser.F90921 input%sccTol = 1e-5_dp
944 call getChildValue(pRoot, 'SccTolerance', input%sccTol, 1e-5_dp)
1463 call getChildValue(node, "SCCTolerance", ctrl%sccTol, 1.0e-5_dp)