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Pseudo atoms arranged in 3d lattice instead of 1d
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,146 @@ | ||
| !> High-level program to construct a model Hamiltonian | ||
| !! | ||
| program hmodel | ||
|
|
||
| !BML lib. | ||
| use bml | ||
|
|
||
| !PROGRESS lib modes | ||
| use prg_modelham_mod | ||
| use prg_system_mod | ||
| use prg_densitymatrix_mod | ||
| use prg_dos_mod | ||
| use prg_sp2_mod | ||
| use prg_timer_mod | ||
| use prg_extras_mod | ||
| use prg_parallel_mod | ||
|
|
||
| implicit none | ||
| integer, parameter :: dp = kind(1.0d0) | ||
| integer :: norbs,seed,i,nreps | ||
| integer :: verbose | ||
| character(20) :: filename,arg | ||
| type(bml_matrix_t) :: ham_bml,rho_bml,rhos_bml,evects_bml,aux_bml | ||
| type(mham_type) :: mham | ||
| type(system_type) :: sys | ||
| real(dp) :: threshold, bndfil, tol, n1d | ||
| real(dp), allocatable :: eigenvalues(:) | ||
| real(dp) :: ef,sparsity,dec,mlsi,mlsf,bnorm | ||
| character(20) :: bml_dmode | ||
|
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||
| call prg_initParallel() | ||
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||
| if (getNRanks().gt.1)then | ||
| if (printRank() .eq. 1)print*,'BML_DMODE_DISTRIBUTED' | ||
| bml_dmode = BML_DMODE_DISTRIBUTED | ||
| else | ||
| print*,'BML_DMODE_SEQUENTIAL' | ||
| bml_dmode = BML_DMODE_SEQUENTIAL | ||
| endif | ||
|
|
||
| !Parsing input file. | ||
| call getarg(1,filename) | ||
| call prg_parse_mham(mham,trim(adjustl(filename))) !Reads the input for modelham | ||
| nreps=1 | ||
| if (iargc().gt.1)then | ||
| call getarg(2,arg) | ||
| read(arg,*)nreps | ||
| endif | ||
| !Number of orbitals/matrix size | ||
| norbs=mham%norbs | ||
|
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||
| if (printRank() .eq. 1)print*,'norbs = ',norbs | ||
| n1d=norbs/2. | ||
| n1d=n1d**(1./3.) | ||
| if (printRank() .eq. 1)print*,'n1d = ',n1d | ||
| norbs=n1d**3 | ||
| norbs=norbs*2 | ||
| if (printRank() .eq. 1)print*,'Uses ',norbs,' orbitals' | ||
|
|
||
| !Allocating bml matrices | ||
| call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,ham_bml, & | ||
| & bml_dmode) | ||
| call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,rho_bml, & | ||
| & bml_dmode) | ||
| call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs, & | ||
| & evects_bml, bml_dmode) | ||
| call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,rhos_bml, & | ||
| & bml_dmode) | ||
| call bml_zero_matrix(mham%bml_type,bml_element_real,dp,norbs,norbs,aux_bml, & | ||
| & bml_dmode) | ||
|
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||
| seed = 1000 !Seed to reproduce the Hamiltonian build | ||
| verbose = 1 !Verbosity level | ||
| threshold = 1.0d-5 !Threshold value for the matrices through the whole code | ||
| bndfil = 0.5d0 !Fraction of orbitals that will be filled | ||
|
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||
| allocate(eigenvalues(norbs)) | ||
|
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||
| !Constructing the Hamiltonian | ||
| call prg_twolevel_model3d(mham%ea, mham%eb, mham%dab, mham%daiaj, mham%dbibj, & | ||
| &mham%dec, mham%rcoeff, mham%reshuffle, mham%seed, ham_bml, verbose) | ||
| call bml_threshold(ham_bml, threshold) | ||
| call bml_print_matrix("ham_bml",ham_bml,0,10,0,10) | ||
|
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||
| sparsity = bml_get_sparsity(ham_bml, 1.0D-5) | ||
| if (printRank() .eq. 1)write(*,*)"Sparsity Ham=",sparsity | ||
|
|
||
| !Computing the density matrix with diagonalization | ||
| if (printRank() .eq. 1)print*,'prg_build_density_T0' | ||
| !run loop twice to have an accurate timing in 2nd call | ||
| do i =1, nreps | ||
| mlsi = mls() | ||
| call prg_build_density_T0(ham_bml, rho_bml, threshold, bndfil, eigenvalues) | ||
| mlsf = mls() | ||
| if (printRank() .eq. 1)write(*,*)"Time_for_prg_build_density_T0",mlsf-mlsi | ||
| enddo | ||
| print*,'Eigenvalues:' | ||
| do i = norbs/2-2, norbs/2+3 | ||
| write(*,*)eigenvalues(i) | ||
| enddo | ||
|
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||
| sparsity = bml_get_sparsity(rho_bml, 1.0D-5) | ||
| if (printRank() .eq. 1)write(*,*)"Sparsity Rho=",sparsity | ||
|
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||
| !Getting the fermi level | ||
| ef = (eigenvalues(int(norbs/2)+1) + eigenvalues(int(norbs/2)))/2 | ||
| eigenvalues = eigenvalues - ef | ||
|
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||
| !Writting the total DOS | ||
| call prg_write_tdos(eigenvalues, 0.05d0, 10000, -20.0d0, 20.0d0, "tdos.dat") | ||
|
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||
| tol = 2.0D-5*norbs*bndfil | ||
|
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||
| !run loop twice to have an accurate timing in 2nd call | ||
| do i =1, nreps | ||
| !Solving for Rho using SP2 | ||
| mlsi = mls() | ||
| call prg_sp2_alg1(ham_bml,rhos_bml,threshold,bndfil,15,100 & | ||
| ,"Rel",tol,20) | ||
| mlsf = mls() | ||
| if (printRank() .eq. 1)write(*,*)"Time_for_prg_sp2_alg1",mlsf-mlsi | ||
| enddo | ||
| call bml_print_matrix("rho_bml",rho_bml,0,10,0,10) | ||
| call bml_print_matrix("rhos_bml",rhos_bml,0,10,0,10) | ||
|
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||
| call bml_copy(rhos_bml,aux_bml) | ||
| call bml_add(aux_bml,rho_bml,1.0d0,-1.0d0,threshold) | ||
| bnorm=bml_fnorm(aux_bml) | ||
| if (printRank() .eq. 1)write(*,*)"||DM_sp2-DM_diag||_F",bnorm | ||
|
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||
| call bml_multiply(rhos_bml, rhos_bml, aux_bml, 0.5_dp, 0.0_dp, threshold) | ||
| call bml_print_matrix("rhos_bml^2",aux_bml,0,10,0,10) | ||
| call bml_add(aux_bml,rhos_bml,1.0d0,-1.0d0,threshold) | ||
| bnorm=bml_fnorm(aux_bml) | ||
| if (printRank() .eq. 1)write(*,*)"||DM_sp2-DM_sp2^2||_F",bnorm | ||
|
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||
| call bml_multiply(ham_bml,rhos_bml,aux_bml,1.0_dp,0.0_dp,threshold) | ||
| call bml_multiply(rhos_bml,ham_bml,aux_bml,1.0_dp,-1.0_dp,threshold) | ||
| bnorm=bml_fnorm(aux_bml) | ||
| if (printRank() .eq. 1)write(*,*)"||DM_sp2*H-H*DM_sp2||_F",bnorm | ||
|
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| !call bml_write_matrix(ham_bml, "hamiltonian.mtx") | ||
|
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| call prg_shutdownParallel() | ||
|
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||
| end program hmodel |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,15 @@ | ||
| MHAM{ | ||
| NOrbs= size | ||
| BMLType= format | ||
| EpsilonA= -10.0 | ||
| EpsilonB= 0.0 | ||
| DeltaAB= -2.0 | ||
| DeltaAiAj= -0.0 | ||
| DeltaBiBj= -1.0 | ||
| Decay= -1000.0 | ||
| RCoeff= 0.0 | ||
| Seed= 100 | ||
| Reshuffle= F | ||
| } | ||
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||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,31 @@ | ||
| #!/bin/bash | ||
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| #source vars !Sourcing environmental variables | ||
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| export OMP_NUM_THREADS=8 | ||
| run=../../build/dmconstruction3d | ||
| nreps=2 | ||
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| device="myCPU" #Architecture name | ||
| alg="sp2_alg1" #Name of the algorithm | ||
| tag="prg_sp2_alg1" #Tag for naming output files | ||
|
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| for format in Ellpack Dense | ||
| do | ||
| for system in semicond | ||
| do | ||
| fileout="times_${system}_${alg}_${device}_${format}.dat" | ||
| rm $fileout | ||
| for i in 1024 2000 3456 8192 11664 16000 | ||
| do | ||
| echo "Format, System, Size:" $format"," $system"," $i | ||
| sed 's/NOrbs=.*/NOrbs= '$i'/g' input.in.$system > tmp | ||
| sed 's/BMLType=.*/BMLType= '$format'/g' tmp > input.in | ||
| #jsrun -n1 -a1 -g1 -c21 -bpacked:21 ./main input.in $nreps > out$i$device$alg$format$system | ||
| $run input.in $nreps > out$i$device$alg$format$system | ||
| time=`grep $tag out$i$device$alg$format$system | awk 'NF>1{print $NF}'` | ||
| echo $i $time >> $fileout | ||
| done | ||
| done | ||
| done | ||
|
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