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https://github.com/QuantumPackage/qp2.git
synced 2024-11-04 05:03:50 +01:00
Updated conversion.
This commit is contained in:
v1j4y
parent
e166d0646a
commit
67f59ba52a
@ -10,7 +10,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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integer, intent(in) :: N_st
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double precision, intent(in) :: psi_coef_det_in(N_det,N_st)
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double precision, intent(out) :: psi_coef_cfg_out(n_CSF,N_st)
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integer*8 :: Isomo, Idomo, mask
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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
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@ -65,7 +65,7 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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countcsf += bfIcfg
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enddo
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end
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end subroutine convertWFfromDETtoCSF
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subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
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@ -138,11 +138,4 @@ subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det)
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deallocate(tempBuffer)
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enddo
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end
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end subroutine convertCSFtoDET
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@ -2,7 +2,7 @@
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer, NBFMax]
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&BEGIN_PROVIDER [ integer, dimBasisCSF]
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&BEGIN_PROVIDER [ integer, n_CSF]
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&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
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implicit none
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BEGIN_DOC
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@ -29,7 +29,7 @@
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MS = elec_alpha_num-elec_beta_num
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!print *,"NSOMOMax=",NSOMOMax, cfg_seniority_index(0)
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! number of cfgs = number of dets for 0 somos
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dimBasisCSF = cfg_seniority_index(0)-1
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n_CSF = cfg_seniority_index(0)-1
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ncfgprev = cfg_seniority_index(0)
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do i = 0-iand(MS,1)+2, NSOMOMax,2
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if(cfg_seniority_index(i) .EQ. -1)then
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@ -40,8 +40,8 @@
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ncfg = ncfgpersomo - ncfgprev
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!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
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dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
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dimBasisCSF += ncfg * dimcsfpercfg
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!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", dimBasisCSF
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n_CSF += ncfg * dimcsfpercfg
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!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
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!if(cfg_seniority_index(i+2) == -1) EXIT
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!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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ncfgprev = cfg_seniority_index(i)
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@ -50,8 +50,8 @@
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ncfgpersomo = N_configuration + 1
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ncfg = ncfgpersomo - ncfgprev
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dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
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dimBasisCSF += ncfg * dimcsfpercfg
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!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", dimBasisCSF
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n_CSF += ncfg * dimcsfpercfg
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!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", n_CSF
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endif
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END_PROVIDER
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@ -70,7 +70,7 @@ subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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integer(bit_kind),intent(in) :: Ialpha(N_int)
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integer(bit_kind),intent(in) :: Ibeta(N_int)
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real*8,intent(out) :: phaseout
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integer(bit_kind) :: mask, mask2(N_int), deta(N_int), detb(N_int)
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integer(bit_kind) :: mask, deta(N_int), detb(N_int)
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integer :: nbetas
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integer :: count, k
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@ -109,9 +109,9 @@ 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, (dimBasisCSF,1)]
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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, (dimBasisCSF)]
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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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@ -119,7 +119,8 @@ end subroutine get_phase_qp_to_cfg
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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, mask, Ialpha,Ibeta
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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
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integer*8 MS
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@ -132,7 +133,7 @@ end subroutine get_phase_qp_to_cfg
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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 *,"dimBasisCSF=",dimBasisCSF
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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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@ -167,8 +168,8 @@ end subroutine get_phase_qp_to_cfg
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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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Ialpha = psi_det(1,1,psi_configuration_to_psi_det_data(j))
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Ibeta = psi_det(1,2,psi_configuration_to_psi_det_data(j))
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Ialpha = psi_det(:,1,psi_configuration_to_psi_det_data(j))
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Ibeta = psi_det(:,2,psi_configuration_to_psi_det_data(j))
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!call debug_spindet(Ialpha,1,1)
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!call debug_spindet(Ibeta ,1,1)
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call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
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@ -211,192 +212,6 @@ end subroutine get_phase_qp_to_cfg
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END_PROVIDER
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subroutine convertWFfromDETtoCSF(psi_coef_det_in, psi_coef_cfg_out)
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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, mask, Ialpha,Ibeta
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integer :: rows, cols, i, j, k
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integer :: startdet, enddet
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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,intent(in) :: psi_coef_det_in(n_det,1)
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real*8,intent(out) :: psi_coef_cfg_out(dimBasisCSF,1)
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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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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 *,"dimBasisCSF=",dimBasisCSF
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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_cfg_out(:,1) = 0.d0
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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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phasedet = 1.0d0
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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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Ialpha = psi_det(1,1,psi_configuration_to_psi_det_data(j))
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Ibeta = psi_det(1,2,psi_configuration_to_psi_det_data(j))
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call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
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!print *,">>",Ialpha,Ibeta,phasedet
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tempCoeff(countdet) = psi_coef(psi_configuration_to_psi_det_data(j), istate)*phasedet
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!tempCoeff(countdet) = psi_coef(psi_configuration_to_psi_det_data(j), istate)
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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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!print *,"csftodetdim=",bfIcfg,ndetI
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!call printMatrix(tempBuffer,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_cfg_out(countcsf+1,1), size(psi_coef_cfg_out,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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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_cfg_out,1), " Dim csf=", countcsf
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end subroutine convertWFfromDETtoCSF
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subroutine convertWFfromCSFtoDET(psi_coef_cfg_in, psi_coef_det)
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implicit none
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BEGIN_DOC
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! Documentation for convertCSFtoDET
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! This function converts the wavefunction
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! in CFG basis to DET basis using the
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! transformation matrix provided before.
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END_DOC
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real*8,intent(in) :: psi_coef_cfg_in(dimBasisCSF,1)
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real*8,intent(out) :: psi_coef_det(N_det,1)
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real*8 :: tmp_psi_coef_det(maxDetDimPerBF)
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integer s, bfIcfg
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integer countcsf
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integer countdet
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integer*8 :: Isomo, Idomo, Ialpha, Ibeta
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integer :: rows, cols, i, j, k
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integer :: startdet, enddet
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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 :: phasedet
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! number of states
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integer istate
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istate = 1
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countcsf = 1
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countdet = 1
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print *,"in function convertWFfromCSFtoDET()"
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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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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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allocate(tempCoeff(bfIcfg))
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do j = 1,bfIcfg
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tempCoeff(j) = psi_coef_cfg_in(countcsf,1)
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countcsf += 1
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enddo
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!print *,"dimcoef=",bfIcfg
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!call printMatrix(tempCoeff,bfIcfg,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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!print *,"csftodetdim=",bfIcfg,ndetI
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!call printMatrix(tempBuffer,bfIcfg,ndetI)
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!call dgemm('T','N', ndetI, 1, bfIcfg, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_det(countdet,1), size(psi_coef_det,1))
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call dgemm('T','N', ndetI, 1, bfIcfg, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, tmp_psi_coef_det, size(tmp_psi_coef_det,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), 1)
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!print *,"result"
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!call printMatrix(tmp_psi_coef_det,ndetI,1)
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countdet = 1
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do j=startdet,enddet
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Ialpha = psi_det(1,1,psi_configuration_to_psi_det_data(j))
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Ibeta = psi_det(1,2,psi_configuration_to_psi_det_data(j))
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!call debug_spindet(Ialpha,1,1)
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!call debug_spindet(Ibeta ,1,1)
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call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
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!print *,">>",Ialpha,Ibeta,phasedet
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psi_coef_det(psi_configuration_to_psi_det_data(j),1) = tmp_psi_coef_det(countdet)*phasedet
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countdet += 1
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enddo
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deallocate(tempCoeff)
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deallocate(tempBuffer)
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!countdet += ndetI
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enddo
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!countdet = 1
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!tmp_psi_coef_det = psi_coef_det(:,1)
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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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! print *,i,">>>",startdet,enddet
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! do k=1,ndetI
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! !psi_coef_det(startdet+k-1,1) = tmp_psi_coef_det(countdet)
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! psi_coef_det(countdet,1) = tmp_psi_coef_det(startdet+k-1)
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! countdet += 1
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! enddo
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!enddo
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print *,"End ncsfs=",countcsf
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end subroutine convertCSFtoDET
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BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0: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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