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Searched refs:eigenStates (Results 1 – 11 of 11) sorted by relevance

/dports/science/berkeleygw/BGW-2.0.0/MeanField/EPM/
H A DeigenStatesMod.f9053 nullify( eigenStates%ePsi )
61 eigenStates%tolerance = tol
64 allocate( eigenStates%eigenValues( eigenStates%numStates, &
68 allocate( eigenStates%eigenVectors( eigenStates%maxBasisVectors, &
69 & eigenStates%numStates, eigenStates%numKPoints ), stat = error )
72 allocate( eigenStates%ePsi( eigenStates%maxBasisVectors, &
76 allocate( eigenStates%basisIndex( eigenStates%maxBasisVectors, &
80 allocate( eigenStates%numBasisVectors( eigenStates%numKPoints ), &
101 deallocate( eigenStates%eigenVectors, eigenStates%eigenValues, &
102 & eigenStates%ePsi, eigenStates%basisIndex, &
[all …]
H A DconjGradMod.f9029 type( eigenStatesT ), pointer :: eigenStates local
41 eigenStates%hSize = hMatrix%hSize
42 eigenStates%hDim = hMatrix%hDim
55 do while( iBand <= eigenStates%numStates )
71 & eigenStates%ePsi( :, kPoint ))
178 type(eigenStatesT), pointer :: eigenStates local
298 eigenStates%hSize = hamArray%hSize
299 eigenStates%hDim = hamArray%hDim
308 do while( iBand <= eigenStates%numStates )
320 & eigenStates%eigenVectors(:,iBand,kPoint),eigenStates%epsi(:,kPoint), &
[all …]
H A DhamiltonianMod.f90223 eigenStates%eigenValues(1:eigenStates%numStates, k) = eigenvalues(1:eigenStates%numStates)
224 eigenStates%eigenVectors(1:eigenStates%maxBasisVectors, 1:eigenStates%numStates, k) = &
225 & eigenvectors(1:eigenStates%maxBasisVectors, 1:eigenStates%numStates)
291 do ist = 1, eigenStates%numStates
337 do ist2 = 1, eigenStates%numStates
369 allocate(Hdiag(eigenStates%numStates, eigenStates%numStates))
374 … eigenStates%eigenVectors(:, :, ik), eigenStates%maxBasisVectors, (zero, zero), Hpsimat(:, :), ng)
377 do ist = 1, eigenStates%numStates
378 do ist2 = 1, eigenStates%numStates
397 do ist = 1, eigenStates%numStates
[all …]
H A DtiseOpsMod.f9025 type(eigenStatesT), pointer :: eigenStates local
34 & eigenStates%ePsi( :, kPoint ))
52 eigenStates%ePsi( :, kPoint ) = &
79 nSize = eigenStates%hSize
109 nSize = eigenStates%hSize
158 nSize = eigenStates%hSize
176 minVec%EPhi(eigenStates%hsize+1:eigenStates%hDim) = cmplx(0.d0,0.d0,kind=double)
276 do r = 1, eigenStates%hSize
283 do r = 1, eigenStates%hSize
318 nSize = eigenStates%hSize
[all …]
H A DnormalizeMod.f9013 Subroutine EigenStatesOrth( eigenStates, iBand, kPoint ) argument
22 type(eigenStatesT), pointer :: eigenStates local
27 Call LowerBandOrthogonalize( eigenStates, &
28 & eigenStates%eigenVectors( :, iBand, kPoint ), iBand, kPoint )
31 Call VecNormalize( eigenStates%eigenvectors( :, iBand, kPoint ))
48 type( eigenStatesT ), pointer :: eigenStates local
62 & eigenStates%eigenvectors( :, jBand, kPoint), vector)
69 vector(eigenStates%hSize+1:eigenStates%hDim) = cmplx(0.d0,0.d0,kind=double)
105 type( eigenStatesT ), pointer :: eigenStates local
115 vector(eigenStates%hSize+1:eigenStates%hDim) = cmplx(0.d0,0.d0,kind=double)
[all …]
H A Depm.f9063 nullify(eigenStates)
213 eigenStates%eigenValues(n,k) = eigenStates%eigenValues(n,k) * hartree2eV
349 …dv1=-(eigenStates%eigenValues(n, 2)+eigenStates%eigenValues(n, 3)-2.0d0*eigenStates%eigenValues(n,…
351 …dv2=-(eigenStates%eigenValues(n, 4)+eigenStates%eigenValues(n, 5)-2.0d0*eigenStates%eigenValues(n,…
353 …dv3=-(eigenStates%eigenValues(n, 6)+eigenStates%eigenValues(n, 7)-2.0d0*eigenStates%eigenValues(n,…
363 …dv1=-(eigenStates%eigenValues(n, 2)+eigenStates%eigenValues(n, 3)-2.0d0*eigenStates%eigenValues(n,…
365 …dv2=-(eigenStates%eigenValues(n, 4)+eigenStates%eigenValues(n, 5)-2.0d0*eigenStates%eigenValues(n,…
367 …dv3=-(eigenStates%eigenValues(n, 6)+eigenStates%eigenValues(n, 7)-2.0d0*eigenStates%eigenValues(n,…
377 …dc1=(eigenStates%eigenValues(n, 9)+eigenStates%eigenValues(n,10)-2.0d0*eigenStates%eigenValues(n, …
379 …dc2=(eigenStates%eigenValues(n,11)+eigenStates%eigenValues(n,12)-2.0d0*eigenStates%eigenValues(n, …
[all …]
H A DminimizeMod.f9014 Subroutine StDescentVec( eigenStates, minVec, iBand, kPoint ) argument
21 type(eigenStatesT), pointer :: eigenStates local
27 minVec%StDesc = - eigenStates%ePsi( : , kPoint ) + &
28 & eigenStates%eigenValues( iBand, kPoint)* &
29 & eigenStates%eigenVectors( :, iBand, kPoint )
35 Subroutine ConjDirection( eigenStates, minVec, oldVec, iBand, kPoint ) argument
43 type(eigenStatesT), pointer :: eigenStates local
61 call SelfBandOrthogonalize( eigenStates, minVec%Phi, iBand, kPoint )
H A Depm2bgw.f9052 type(eigenStatesT), pointer :: eigenStates variable
98 nullify(eigenStates)
305 eigenStates%eigenVectors = zero
502 eigenStates%eigenValues(ib,ik)=eigenStates%eigenValues(ib,ik)*2.0d0
504 call PrintEigenvalues(eigenStates,ik)
512 …SAFE_ALLOCATE(eigenVectorsReal, (eigenStates%maxBasisVectors, nspin, eigenStates%numStates, eigenS…
513 call real_wfng(eigenStates%numKPoints, eigenStates%numStates, &
514 & nspin, eigenStates%maxBasisVectors, eigenStates%numBasisVectors, &
515 & eigenStates%eigenValues, eigenStates%eigenVectors, eigenVectorsReal)
519 …SAFE_ALLOCATE(eigenVectorsComplex, (eigenStates%maxBasisVectors, nspin, eigenStates%numStates, eig…
[all …]
H A DinitializeMod.f9055 Subroutine EigenStatesInit( eigenStates, iband, kPoint ) argument
62 type(EigenStatesT), pointer :: eigenStates local
69 nSize = eigenStates%hSize
72 eigenStates%eigenVectors( :, iband, kPoint) = cmplx(0.d0,0.d0,kind=double)
79 eigenStates%eigenVectors( r, iband, kPoint) = cmplx(rnd1,rnd2,kind=double)
82 eigenStates%ePsi( :, kPoint ) = cmplx(0.d0,0.d0,kind=double)
H A DpwHamMod.f90304 Subroutine KineticGenerate(hamInfo,struct,kPoints,eigenStates,k,Kinetic, & argument
321 type( eigenStatesT ), pointer :: eigenStates local
345 eigenStates%basisIndex(hSize,k) = i
394 Subroutine HGenerate( hamInfo, struct, kPoints, eigenStates, & argument
407 type( eigenStatesT ), pointer :: eigenStates local
452 eigenStates%basisIndex(hSize,k) = i
470 eigenStates%numBasisVectors(k) = hSize
513 type( eigenStatesT ), pointer :: eigenStates local
525 …call put_into_fftbox(eigenStates%numBasisVectors(k), eigenStates%eigenVectors(:, n, k), hamInfo%gV…
553 Subroutine GridInit(Grid,hamInfo,eigenStates,ndim) argument
[all …]
H A DgraphMod.f90135 Subroutine PlotBands( graph, eigenStates ) argument
147 type( eigenStatesT ), pointer :: eigenStates local
152 call CreateGNUPlot( graph, graph%xAxis, eigenStates%eigenValues )