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https://github.com/QuantumPackage/qp2.git
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Sigma-vector seems to be working.
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v1j4y
parent
48e48fbf16
commit
1c41bfdd17
@ -226,7 +226,7 @@ subroutine generate_all_singles_cfg(cfg,singles,n_singles,Nint)
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enddo
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end
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subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_singles,ex_type_singles,n_singles,Nint)
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subroutine generate_all_singles_cfg_with_type(bit_tmp,cfgInp,singles,idxs_singles,pq_singles,ex_type_singles,n_singles,Nint)
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implicit none
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use bitmasks
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BEGIN_DOC
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@ -238,6 +238,7 @@ subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_sin
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! ex_type_singles : on output contains type of excitations :
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!
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END_DOC
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integer*8, intent(in) :: bit_tmp(0:N_configuration+1)
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integer, intent(in) :: Nint
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integer, intent(inout) :: n_singles
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integer, intent(out) :: idxs_singles(*)
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@ -251,6 +252,7 @@ subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_sin
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integer(bit_kind) :: single(Nint,2)
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logical :: i_ok
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n_singles = 0
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!TODO
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!Make list of Somo and Domo for holes
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@ -261,7 +263,7 @@ subroutine generate_all_singles_cfg_with_type(cfgInp,singles,idxs_singles,pq_sin
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addcfg = -1
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call do_single_excitation_cfg_with_type(cfgInp,single,i_hole,i_particle,ex_type,i_ok)
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if (i_ok) then
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call binary_search_cfg(single,addcfg)
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call binary_search_cfg(single,addcfg,bit_tmp)
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if(addcfg .EQ. -1) cycle
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n_singles = n_singles + 1
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do k=1,Nint
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@ -21,7 +21,7 @@
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! required for the calculation of prototype arrays.
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END_DOC
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NSOMOMax = min(elec_num, cfg_nsomo_max + 2)
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NSOMOMin = 0
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NSOMOMin = max(0,cfg_nsomo_min-2)
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! Note that here we need NSOMOMax + 2 sizes
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NCSFMax = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2)-binom(NSOMOMax,((NSOMOMax+1)/2)+1)))) ! TODO: NCSFs for MS=0
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NBFMax = NCSFMax
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@ -143,6 +143,117 @@ end subroutine get_phase_qp_to_cfg
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BEGIN_PROVIDER [ real*8, DetToCSFTransformationMatrix, (0:NSOMOMax,NBFMax,maxDetDimPerBF)]
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&BEGIN_PROVIDER [ real*8, psi_coef_config, (n_CSF,1)]
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&BEGIN_PROVIDER [ integer, psi_config_data, (N_configuration,2)]
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&BEGIN_PROVIDER [ integer, psi_csf_to_config_data, (n_CSF)]
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use cfunctions
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implicit none
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BEGIN_DOC
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! Documentation for DetToCSFTransformationMatrix
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! Provides the matrix of transformatons for the
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! conversion between determinant to CSF basis (in BFs)
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END_DOC
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integer*8 :: Isomo, Idomo
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integer(bit_kind) :: Ialpha(N_int),Ibeta(N_int)
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integer :: rows, cols, i, j, k
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integer :: startdet, enddet, idx
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integer*8 MS
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integer ndetI
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integer :: getNSOMO
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real*8,dimension(:,:),allocatable :: tempBuffer
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real*8,dimension(:),allocatable :: tempCoeff
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real*8 :: norm_det1, phasedet
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integer :: nt
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norm_det1 = 0.d0
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MS = elec_alpha_num - elec_beta_num
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print *,"Maxbfdim=",NBFMax
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print *,"Maxdetdim=",maxDetDimPerBF
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print *,"n_CSF=",n_CSF
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print *,"N_configurations=",N_configuration
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print *,"n_core_orb=",n_core_orb
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! initialization
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psi_coef_config = 0.d0
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DetToCSFTransformationMatrix(0,:,:) = 1.d0
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do i = 2-iand(elec_alpha_num-elec_beta_num,1), NSOMOMax,2
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Isomo = IBSET(0_8, i) - 1_8
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! rows = Ncsfs
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! cols = Ndets
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bfIcfg = max(1,nint((binom(i,(i+1)/2)-binom(i,((i+1)/2)+1))))
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ndetI = max(1,nint((binom(i,(i+1)/2))))
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allocate(tempBuffer(bfIcfg,ndetI))
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call getCSFtoDETTransformationMatrix(Isomo, MS, NBFMax, maxDetDimPerBF, tempBuffer)
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DetToCSFTransformationMatrix(i,1:bfIcfg,1:ndetI) = tempBuffer(1:bfIcfg,1:ndetI)
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deallocate(tempBuffer)
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enddo
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integer s, bfIcfg
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integer countcsf
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countcsf = 0
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integer countdet
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countdet = 0
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integer istate
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istate = 1
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psi_csf_to_config_data(1) = 1
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phasedet = 1.0d0
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call omp_set_max_active_levels(1)
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!$OMP PARALLEL
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!$OMP MASTER
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do i = 1,N_configuration
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startdet = psi_configuration_to_psi_det(1,i)
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enddet = psi_configuration_to_psi_det(2,i)
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ndetI = enddet-startdet+1
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allocate(tempCoeff(ndetI))
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countdet = 1
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do j = startdet, enddet
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idx = psi_configuration_to_psi_det_data(j)
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Ialpha(:) = psi_det(:,1,idx)
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Ibeta(:) = psi_det(:,2,idx)
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call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
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tempCoeff(countdet) = psi_coef(idx, istate)*phasedet
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norm_det1 += tempCoeff(countdet)*tempCoeff(countdet)
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countdet += 1
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enddo
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!print *,"dimcoef=",bfIcfg,norm_det1
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!call printMatrix(tempCoeff,ndetI,1)
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s = 0
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do k=1,N_int
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if (psi_configuration(k,1,i) == 0_bit_kind) cycle
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s = s + popcnt(psi_configuration(k,1,i))
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enddo
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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! perhaps blocking with CFGs of same seniority
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! can be more efficient
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allocate(tempBuffer(bfIcfg,ndetI))
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tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
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call dgemm('N','N', bfIcfg, 1, ndetI, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_config(countcsf+1,1), size(psi_coef_config,1))
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!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf), 1)
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deallocate(tempCoeff)
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deallocate(tempBuffer)
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psi_config_data(i,1) = countcsf + 1
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do k=1,bfIcfg
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psi_csf_to_config_data(countcsf+k) = i
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enddo
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countcsf += bfIcfg
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psi_config_data(i,2) = countcsf
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enddo
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print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
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!$OMP END MASTER
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!$OMP END PARALLEL
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call omp_set_max_active_levels(4)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (NSOMOMin:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
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&BEGIN_PROVIDER [ integer, rowsmax]
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&BEGIN_PROVIDER [ integer, colsmax]
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@ -781,117 +892,6 @@ subroutine calculate_preconditioner_cfg(diag_energies)
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end subroutine calculate_preconditioner_cfg
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BEGIN_PROVIDER [ real*8, DetToCSFTransformationMatrix, (0:NSOMOMax,NBFMax,maxDetDimPerBF)]
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&BEGIN_PROVIDER [ real*8, psi_coef_config, (n_CSF,1)]
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&BEGIN_PROVIDER [ integer, psi_config_data, (N_configuration,2)]
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&BEGIN_PROVIDER [ integer, psi_csf_to_config_data, (n_CSF)]
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use cfunctions
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implicit none
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BEGIN_DOC
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! Documentation for DetToCSFTransformationMatrix
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! Provides the matrix of transformatons for the
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! conversion between determinant to CSF basis (in BFs)
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END_DOC
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integer*8 :: Isomo, Idomo
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integer(bit_kind) :: Ialpha(N_int),Ibeta(N_int)
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integer :: rows, cols, i, j, k
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integer :: startdet, enddet, idx
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integer*8 MS
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integer ndetI
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integer :: getNSOMO
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real*8,dimension(:,:),allocatable :: tempBuffer
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real*8,dimension(:),allocatable :: tempCoeff
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real*8 :: norm_det1, phasedet
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integer :: nt
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norm_det1 = 0.d0
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MS = elec_alpha_num - elec_beta_num
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print *,"Maxbfdim=",NBFMax
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print *,"Maxdetdim=",maxDetDimPerBF
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print *,"n_CSF=",n_CSF
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print *,"N_configurations=",N_configuration
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print *,"n_core_orb=",n_core_orb
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! initialization
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psi_coef_config = 0.d0
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DetToCSFTransformationMatrix(0,:,:) = 1.d0
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do i = 2-iand(elec_alpha_num-elec_beta_num,1), NSOMOMax,2
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Isomo = IBSET(0_8, i) - 1_8
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! rows = Ncsfs
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! cols = Ndets
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bfIcfg = max(1,nint((binom(i,(i+1)/2)-binom(i,((i+1)/2)+1))))
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ndetI = max(1,nint((binom(i,(i+1)/2))))
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allocate(tempBuffer(bfIcfg,ndetI))
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call getCSFtoDETTransformationMatrix(Isomo, MS, NBFMax, maxDetDimPerBF, tempBuffer)
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DetToCSFTransformationMatrix(i,1:bfIcfg,1:ndetI) = tempBuffer(1:bfIcfg,1:ndetI)
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deallocate(tempBuffer)
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enddo
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integer s, bfIcfg
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integer countcsf
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countcsf = 0
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integer countdet
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countdet = 0
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integer istate
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istate = 1
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psi_csf_to_config_data(1) = 1
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phasedet = 1.0d0
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call omp_set_max_active_levels(1)
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!$OMP PARALLEL
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!$OMP MASTER
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do i = 1,N_configuration
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startdet = psi_configuration_to_psi_det(1,i)
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enddet = psi_configuration_to_psi_det(2,i)
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ndetI = enddet-startdet+1
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allocate(tempCoeff(ndetI))
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countdet = 1
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do j = startdet, enddet
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idx = psi_configuration_to_psi_det_data(j)
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Ialpha(:) = psi_det(:,1,idx)
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Ibeta(:) = psi_det(:,2,idx)
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call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
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tempCoeff(countdet) = psi_coef(idx, istate)*phasedet
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norm_det1 += tempCoeff(countdet)*tempCoeff(countdet)
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countdet += 1
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enddo
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!print *,"dimcoef=",bfIcfg,norm_det1
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!call printMatrix(tempCoeff,ndetI,1)
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s = 0
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do k=1,N_int
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if (psi_configuration(k,1,i) == 0_bit_kind) cycle
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s = s + popcnt(psi_configuration(k,1,i))
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enddo
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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! perhaps blocking with CFGs of same seniority
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! can be more efficient
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allocate(tempBuffer(bfIcfg,ndetI))
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tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
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call dgemm('N','N', bfIcfg, 1, ndetI, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_config(countcsf+1,1), size(psi_coef_config,1))
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!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf), 1)
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deallocate(tempCoeff)
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deallocate(tempBuffer)
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psi_config_data(i,1) = countcsf + 1
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do k=1,bfIcfg
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psi_csf_to_config_data(countcsf+k) = i
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enddo
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countcsf += bfIcfg
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psi_config_data(i,2) = countcsf
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enddo
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print *,"Norm det=",norm_det1, size(psi_coef_config,1), " Dim csf=", countcsf
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!$OMP END MASTER
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!$OMP END PARALLEL
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call omp_set_max_active_levels(4)
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END_PROVIDER
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subroutine obtain_connected_I_foralpha_fromfilterdlist(idxI, nconnectedJ, idslistconnectedJ, listconnectedJ, Ialpha, connectedI, idxs_connectedI, nconnectedI, excitationIds, excitationTypes, diagfactors)
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implicit none
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use bitmasks
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@ -1348,10 +1348,10 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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!$OMP AIJpqMatrixDimsList, diag_energies, n_CSF, lock, NBFmax,nconnectedtotalmax, nconnectedmaxJ,maxnalphas,&
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!$OMP num_threads_max)
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allocate(singlesI(N_INT,2,max(sze,100)))
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allocate(idxs_singlesI(max(sze,100)))
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allocate(excitationIds_single(2,max(sze,100)))
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allocate(excitationTypes_single(max(sze,100)))
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allocate(singlesI(N_INT,2,max(sze,1000)))
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allocate(idxs_singlesI(max(sze,1000)))
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allocate(excitationIds_single(2,max(sze,1000)))
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allocate(excitationTypes_single(max(sze,1000)))
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!
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!!! Single Excitations !!!
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@ -1488,11 +1488,8 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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allocate(CCmattmp(n_st,NBFmax))
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! Loop over all selected configurations
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!$OMP DO SCHEDULE(dynamic,16)
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!$OMP DO SCHEDULE(static)
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do i = istart_cfg,iend_cfg
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! TKI = 0.d0
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! GIJpqrs = 0.d0
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! TKIGIJ = 0.d0
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! if Seniority_range > 8 then
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! continue
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@ -1552,6 +1549,9 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
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allocate(GIJpqrs(totcolsTKI,nconnectedI)) ! gpqrs
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allocate(TKIGIJ(n_st,rowsTKI,nconnectedI)) ! TKI * gpqrs
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!print *,"\t---rowsTKI=",rowsTKI," totCols=",totcolsTKI
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TKI = 0.d0
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GIJpqrs = 0.d0
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TKIGIJ = 0.d0
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totcolsTKI = 0
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do j = 1,nconnectedI
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