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Searched refs:E_alpha (Results 1 – 6 of 6) sorted by relevance

/dports/science/ergo/ergo-3.8/source/scf/
H A Ddiis_unrestricted.cc60 normalMatrix & E_alpha, in AddIterationToList() argument
98 E_list[0][IterCount] = new normalMatrix(E_alpha); in AddIterationToList()
123 ergo_real scalarProd_alpha = DoScalarProductOfErrorMatrices(E_alpha, *E_list[0][i]); in AddIterationToList()
135 ergo_real scalarProd_alpha = DoScalarProductOfErrorMatrices(E_alpha, E_alpha); in AddIterationToList()
H A Ddiis_unrestricted.h52 normalMatrix & E_alpha,
/dports/math/gap/gap-4.11.0/pkg/quagroup-1.8.2/gap/
H A Disom.gi948 # F_alpha is mapped to E_alpha:
961 # E_alpha --> F_alpha
1011 # E_alpha --> E_alpha
1053 # F_alpha is mapped to -K_alpha^-1 E_alpha:
1089 # E_alpha is mapped to -F_alpha K_alpha
1092 # E_alpha is mapped to a sum..
1149 # E_alpha --> E_p(alpha)
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/dftengine/
H A Ddftengine.cc629 double E_alpha = E_one_alpha + E_two_alpha; in RunAtomicDFT_unrestricted() local
631 double totenergy = E_alpha + E_beta; in RunAtomicDFT_unrestricted()
634 Convergence_alpha.Iterate(dftAOdmat_alpha, H_alpha, MOs_alpha, E_alpha); in RunAtomicDFT_unrestricted()
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/dftengine/
H A Ddftengine.cc629 double E_alpha = E_one_alpha + E_two_alpha; in RunAtomicDFT_unrestricted() local
631 double totenergy = E_alpha + E_beta; in RunAtomicDFT_unrestricted()
634 Convergence_alpha.Iterate(dftAOdmat_alpha, H_alpha, MOs_alpha, E_alpha); in RunAtomicDFT_unrestricted()
/dports/biology/gatk/gatk-4.2.0.0/docs/CNV/archived/
H A Darchived-CNV-methods.tex584 \label{E_alpha} label
601 \State Update $E [ \alpha ] $ via Equation \ref{E_alpha}