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UPdate configuration_sigma_vector.irp.f to sigma_vector.irp.f
This commit is contained in:
v1j4y
parent
40a3a30ea1
commit
e166d0646a
@ -1,9 +1,9 @@
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BEGIN_PROVIDER [ integer, NSOMOMax]
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BEGIN_PROVIDER [ integer, NSOMOMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer, NCSFMax]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer*8, NMO]
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&BEGIN_PROVIDER [ integer, NBFMax]
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&BEGIN_PROVIDER [ integer, NBFMax]
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&BEGIN_PROVIDER [ integer, n_CSF]
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&BEGIN_PROVIDER [ integer, dimBasisCSF]
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&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
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&BEGIN_PROVIDER [ integer, maxDetDimPerBF]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Documentation for NSOMOMax
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! Documentation for NSOMOMax
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@ -22,29 +22,38 @@
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integer NSOMO
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integer NSOMO
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integer dimcsfpercfg
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integer dimcsfpercfg
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integer detDimperBF
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integer detDimperBF
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real*8 :: coeff
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real*8 :: coeff
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integer MS
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integer MS
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integer ncfgpersomo
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integer ncfgpersomo
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detDimperBF = 0
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detDimperBF = 0
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MS = elec_alpha_num-elec_beta_num
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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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! number of cfgs = number of dets for 0 somos
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n_CSF = cfg_seniority_index(0)-1
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dimBasisCSF = cfg_seniority_index(0)-1
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ncfgprev = cfg_seniority_index(0)
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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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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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if(cfg_seniority_index(i) .EQ. -1)then
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ncfgpersomo = N_configuration + 1
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ncfgpersomo = N_configuration + 1
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else
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else
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ncfgpersomo = cfg_seniority_index(i)
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ncfgpersomo = cfg_seniority_index(i)
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endif
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endif
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ncfg = ncfgpersomo - ncfgprev
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ncfg = ncfgpersomo - ncfgprev
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!detDimperBF = max(1,nint((binom(i,(i+1)/2))))
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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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dimcsfpercfg = max(1,nint((binom(i-2,(i-2+1)/2)-binom(i-2,((i-2+1)/2)+1))))
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n_CSF += ncfg * dimcsfpercfg
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dimBasisCSF += ncfg * dimcsfpercfg
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!if(cfg_seniority_index(i+2) == -1) EXIT
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!print *,i,">(",ncfg,ncfgprev,ncfgpersomo,")",",",detDimperBF,">",dimcsfpercfg, " | dimbas= ", dimBasisCSF
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!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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!if(cfg_seniority_index(i+2) == -1) EXIT
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ncfgprev = cfg_seniority_index(i)
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!if(detDimperBF > maxDetDimPerBF) maxDetDimPerBF = detDimperBF
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ncfgprev = cfg_seniority_index(i)
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enddo
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enddo
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END_PROVIDER
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if(NSOMOMax .EQ. elec_num)then
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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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endif
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END_PROVIDER
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subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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use bitmasks
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use bitmasks
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@ -99,7 +108,296 @@ end subroutine get_phase_qp_to_cfg
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BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
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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 [ integer, psi_config_data, (N_configuration,2)]
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&BEGIN_PROVIDER [ integer, psi_csf_to_config_data, (dimBasisCSF)]
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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,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_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,:bfIcfg,:ndetI) = tempBuffer
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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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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 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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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_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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!call printMatrix(psi_coef_config(countcsf+1,1),bfIcfg,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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psi_csf_to_config_data(countcsf) = i
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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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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))
|
||||||
|
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))
|
||||||
|
|
||||||
|
!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf,1), 1)
|
||||||
|
|
||||||
|
!print *,"result"
|
||||||
|
!call printMatrix(tmp_psi_coef_det,ndetI,1)
|
||||||
|
|
||||||
|
countdet = 1
|
||||||
|
do j=startdet,enddet
|
||||||
|
Ialpha = psi_det(1,1,psi_configuration_to_psi_det_data(j))
|
||||||
|
Ibeta = psi_det(1,2,psi_configuration_to_psi_det_data(j))
|
||||||
|
!call debug_spindet(Ialpha,1,1)
|
||||||
|
!call debug_spindet(Ibeta ,1,1)
|
||||||
|
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
|
||||||
|
!print *,">>",Ialpha,Ibeta,phasedet
|
||||||
|
psi_coef_det(psi_configuration_to_psi_det_data(j),1) = tmp_psi_coef_det(countdet)*phasedet
|
||||||
|
countdet += 1
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(tempCoeff)
|
||||||
|
deallocate(tempBuffer)
|
||||||
|
!countdet += ndetI
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!countdet = 1
|
||||||
|
!tmp_psi_coef_det = psi_coef_det(:,1)
|
||||||
|
!do i=1,N_configuration
|
||||||
|
! startdet = psi_configuration_to_psi_det(1,i)
|
||||||
|
! enddet = psi_configuration_to_psi_det(2,i)
|
||||||
|
! ndetI = enddet-startdet+1
|
||||||
|
! print *,i,">>>",startdet,enddet
|
||||||
|
! do k=1,ndetI
|
||||||
|
! !psi_coef_det(startdet+k-1,1) = tmp_psi_coef_det(countdet)
|
||||||
|
! psi_coef_det(countdet,1) = tmp_psi_coef_det(startdet+k-1)
|
||||||
|
! countdet += 1
|
||||||
|
! enddo
|
||||||
|
!enddo
|
||||||
|
|
||||||
|
print *,"End ncsfs=",countcsf
|
||||||
|
|
||||||
|
end subroutine convertCSFtoDET
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,2)]
|
||||||
&BEGIN_PROVIDER [ integer, rowsmax]
|
&BEGIN_PROVIDER [ integer, rowsmax]
|
||||||
&BEGIN_PROVIDER [ integer, colsmax]
|
&BEGIN_PROVIDER [ integer, colsmax]
|
||||||
use cfunctions
|
use cfunctions
|
||||||
@ -122,9 +420,13 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
nsomomin = elec_alpha_num-elec_beta_num
|
nsomomin = elec_alpha_num-elec_beta_num
|
||||||
rowsmax = 0
|
rowsmax = 0
|
||||||
colsmax = 0
|
colsmax = 0
|
||||||
|
print *,"NSOMOMax = ",NSOMOMax
|
||||||
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
||||||
! Type
|
! Type
|
||||||
! 1. SOMO -> SOMO
|
! 1. SOMO -> SOMO
|
||||||
|
!print *,"Doing SOMO->SOMO"
|
||||||
|
AIJpqMatrixDimsList(0,0,1,1,1,1) = 1
|
||||||
|
AIJpqMatrixDimsList(0,0,1,1,1,2) = 1
|
||||||
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||||
Isomo = ISHFT(1_8,i)-1
|
Isomo = ISHFT(1_8,i)-1
|
||||||
do j = i-2,i-2, 2
|
do j = i-2,i-2, 2
|
||||||
@ -152,6 +454,7 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
MS, &
|
MS, &
|
||||||
rows, &
|
rows, &
|
||||||
cols)
|
cols)
|
||||||
|
!print *, "SOMO->SOMO \t",i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||||
if(rowsmax .LT. rows) then
|
if(rowsmax .LT. rows) then
|
||||||
rowsmax = rows
|
rowsmax = rows
|
||||||
end if
|
end if
|
||||||
@ -167,6 +470,9 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
end do
|
end do
|
||||||
! Type
|
! Type
|
||||||
! 2. DOMO -> VMO
|
! 2. DOMO -> VMO
|
||||||
|
!print *,"Doing DOMO->VMO"
|
||||||
|
AIJpqMatrixDimsList(0,0,2,1,1,1) = 1
|
||||||
|
AIJpqMatrixDimsList(0,0,2,1,1,2) = 1
|
||||||
do i = 0+iand(nsomomin,1), NSOMOMax, 2
|
do i = 0+iand(nsomomin,1), NSOMOMax, 2
|
||||||
Isomo = ISHFT(1_8,i)-1
|
Isomo = ISHFT(1_8,i)-1
|
||||||
tmpsomo = ISHFT(1_8,i+2)-1
|
tmpsomo = ISHFT(1_8,i+2)-1
|
||||||
@ -200,6 +506,7 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
MS, &
|
MS, &
|
||||||
rows, &
|
rows, &
|
||||||
cols)
|
cols)
|
||||||
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||||
if(rowsmax .LT. rows) then
|
if(rowsmax .LT. rows) then
|
||||||
rowsmax = rows
|
rowsmax = rows
|
||||||
end if
|
end if
|
||||||
@ -216,6 +523,8 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
! Type
|
! Type
|
||||||
! 3. SOMO -> VMO
|
! 3. SOMO -> VMO
|
||||||
!print *,"Doing SOMO->VMO"
|
!print *,"Doing SOMO->VMO"
|
||||||
|
AIJpqMatrixDimsList(0,0,3,1,1,1) = 1
|
||||||
|
AIJpqMatrixDimsList(0,0,3,1,1,2) = 1
|
||||||
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||||
Isomo = ISHFT(1_8,i)-1
|
Isomo = ISHFT(1_8,i)-1
|
||||||
do j = i,i, 2
|
do j = i,i, 2
|
||||||
@ -223,8 +532,8 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
||||||
cycle
|
cycle
|
||||||
end if
|
end if
|
||||||
do k = 1,i
|
do k = 1,i+1
|
||||||
do l = 1,i
|
do l = 1,i+1
|
||||||
if(k .NE. l) then
|
if(k .NE. l) then
|
||||||
Isomo = ISHFT(1_8,i+1)-1
|
Isomo = ISHFT(1_8,i+1)-1
|
||||||
Isomo = IBCLR(Isomo,l-1)
|
Isomo = IBCLR(Isomo,l-1)
|
||||||
@ -239,6 +548,7 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
MS, &
|
MS, &
|
||||||
rows, &
|
rows, &
|
||||||
cols)
|
cols)
|
||||||
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||||
if(rowsmax .LT. rows) then
|
if(rowsmax .LT. rows) then
|
||||||
rowsmax = rows
|
rowsmax = rows
|
||||||
end if
|
end if
|
||||||
@ -253,18 +563,20 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
! Type
|
! Type
|
||||||
! 4. DOMO -> VMO
|
! 4. DOMO -> SOMO
|
||||||
!print *,"Doing DOMO->SOMO"
|
!print *,"Doing DOMO->SOMO"
|
||||||
|
AIJpqMatrixDimsList(0,0,4,1,1,1) = 1
|
||||||
|
AIJpqMatrixDimsList(0,0,4,1,1,2) = 1
|
||||||
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||||
do j = i,i, 2
|
do j = i,i, 2
|
||||||
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
||||||
cycle
|
cycle
|
||||||
end if
|
end if
|
||||||
do k = 1,i
|
do k = 1,i+1
|
||||||
do l = 1,i
|
do l = 1,i+1
|
||||||
if(k .NE. l) then
|
if(k .NE. l) then
|
||||||
Isomo = ISHFT(1_8,i+1)-1
|
Isomo = ISHFT(1_8,i+1)-1
|
||||||
Isomo = IBCLR(Isomo,k+1-1)
|
Isomo = IBCLR(Isomo,k-1)
|
||||||
Jsomo = ISHFT(1_8,j+1)-1
|
Jsomo = ISHFT(1_8,j+1)-1
|
||||||
Jsomo = IBCLR(Jsomo,l-1)
|
Jsomo = IBCLR(Jsomo,l-1)
|
||||||
else
|
else
|
||||||
@ -276,6 +588,7 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
MS, &
|
MS, &
|
||||||
rows, &
|
rows, &
|
||||||
cols)
|
cols)
|
||||||
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||||
if(rowsmax .LT. rows) then
|
if(rowsmax .LT. rows) then
|
||||||
rowsmax = rows
|
rowsmax = rows
|
||||||
end if
|
end if
|
||||||
@ -289,9 +602,10 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
print *,"Rowsmax=",rowsmax," Colsmax=",colsmax
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax,NSOMOMax,NBFMax,NBFMax)]
|
BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,NBFMax,NBFMax)]
|
||||||
use cfunctions
|
use cfunctions
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -327,13 +641,18 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
integer maxdim
|
integer maxdim
|
||||||
!maxdim = max(rowsmax,colsmax)
|
!maxdim = max(rowsmax,colsmax)
|
||||||
! allocate matrix
|
! allocate matrix
|
||||||
|
!print *,"rowsmax =",rowsmax," colsmax=",colsmax
|
||||||
|
!print *,"NSOMOMax = ",NSOMOMax
|
||||||
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
||||||
! Type
|
! Type
|
||||||
! 1. SOMO -> SOMO
|
! 1. SOMO -> SOMO
|
||||||
|
!print *,"Doing SOMO -> SOMO"
|
||||||
|
AIJpqContainer(0,0,1,1,1,1,1) = 1.0d0
|
||||||
do i = 2, NSOMOMax, 2
|
do i = 2, NSOMOMax, 2
|
||||||
Isomo = ISHFT(1_8,i)-1
|
Isomo = ISHFT(1_8,i)-1
|
||||||
do j = i-2,i-2, 2
|
do j = i-2,i-2, 2
|
||||||
if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
|
if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
|
||||||
|
!print *,"i,j=",i,j
|
||||||
do k = 1,i
|
do k = 1,i
|
||||||
do l = 1,i
|
do l = 1,i
|
||||||
|
|
||||||
@ -350,6 +669,10 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
nsomoj = i
|
nsomoj = i
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
!print *,"k,l=",k,l
|
||||||
|
!call debug_spindet(Jsomo,1)
|
||||||
|
!call debug_spindet(Isomo,1)
|
||||||
|
|
||||||
AIJpqContainer(nsomoi,nsomoj,1,k,l,:,:) = 0.0d0
|
AIJpqContainer(nsomoi,nsomoj,1,k,l,:,:) = 0.0d0
|
||||||
call getApqIJMatrixDims(Isomo, &
|
call getApqIJMatrixDims(Isomo, &
|
||||||
Jsomo, &
|
Jsomo, &
|
||||||
@ -371,6 +694,8 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
meMatrix, &
|
meMatrix, &
|
||||||
rows, &
|
rows, &
|
||||||
cols)
|
cols)
|
||||||
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
||||||
|
!call printMatrix(meMatrix,rows,cols)
|
||||||
! i -> j
|
! i -> j
|
||||||
do ri = 1,rows
|
do ri = 1,rows
|
||||||
do ci = 1,cols
|
do ci = 1,cols
|
||||||
@ -384,6 +709,8 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
end do
|
end do
|
||||||
! Type
|
! Type
|
||||||
! 2. DOMO -> VMO
|
! 2. DOMO -> VMO
|
||||||
|
!print *,"Doing DOMO -> VMO"
|
||||||
|
AIJpqContainer(0,0,2,1,1,1,1) = 1.0d0
|
||||||
do i = 0, NSOMOMax, 2
|
do i = 0, NSOMOMax, 2
|
||||||
Isomo = ISHFT(1_8,i)-1
|
Isomo = ISHFT(1_8,i)-1
|
||||||
tmpsomo = ISHFT(1_8,i+2)-1
|
tmpsomo = ISHFT(1_8,i+2)-1
|
||||||
@ -409,6 +736,10 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
nsomoj = j
|
nsomoj = j
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
!print *,"k,l=",k,l
|
||||||
|
!call debug_spindet(Jsomo,1)
|
||||||
|
!call debug_spindet(Isomo,1)
|
||||||
|
|
||||||
AIJpqContainer(nsomoi,nsomoj,2,k,l,:,:) = 0.0d0
|
AIJpqContainer(nsomoi,nsomoj,2,k,l,:,:) = 0.0d0
|
||||||
call getApqIJMatrixDims(Isomo, &
|
call getApqIJMatrixDims(Isomo, &
|
||||||
Jsomo, &
|
Jsomo, &
|
||||||
@ -430,6 +761,8 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
meMatrix, &
|
meMatrix, &
|
||||||
rows, &
|
rows, &
|
||||||
cols)
|
cols)
|
||||||
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
||||||
|
!call printMatrix(meMatrix,rows,cols)
|
||||||
! i -> j
|
! i -> j
|
||||||
do ri = 1,rows
|
do ri = 1,rows
|
||||||
do ci = 1,cols
|
do ci = 1,cols
|
||||||
@ -443,13 +776,14 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
end do
|
end do
|
||||||
! Type
|
! Type
|
||||||
! 3. SOMO -> VMO
|
! 3. SOMO -> VMO
|
||||||
|
!print *,"Doing SOMO -> VMO"
|
||||||
do i = 2, NSOMOMax, 2
|
do i = 2, NSOMOMax, 2
|
||||||
Isomo = ISHFT(1_8,i)-1
|
Isomo = ISHFT(1_8,i)-1
|
||||||
do j = i,i, 2
|
do j = i,i, 2
|
||||||
Jsomo = ISHFT(1_8,j)-1
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
||||||
do k = 1,i
|
do k = 1,i+1
|
||||||
do l = 1,i
|
do l = 1,i+1
|
||||||
if(k .NE. l) then
|
if(k .NE. l) then
|
||||||
Isomo = ISHFT(1_8,i+1)-1
|
Isomo = ISHFT(1_8,i+1)-1
|
||||||
Isomo = IBCLR(Isomo,l-1)
|
Isomo = IBCLR(Isomo,l-1)
|
||||||
@ -460,6 +794,10 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
Jsomo = ISHFT(1_8,j)-1
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
!print *,"k,l=",k,l
|
||||||
|
!call debug_spindet(Jsomo,1)
|
||||||
|
!call debug_spindet(Isomo,1)
|
||||||
|
|
||||||
AIJpqContainer(i,j,3,k,l,:,:) = 0.0d0
|
AIJpqContainer(i,j,3,k,l,:,:) = 0.0d0
|
||||||
call getApqIJMatrixDims(Isomo, &
|
call getApqIJMatrixDims(Isomo, &
|
||||||
Jsomo, &
|
Jsomo, &
|
||||||
@ -481,6 +819,8 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
meMatrix, &
|
meMatrix, &
|
||||||
rows, &
|
rows, &
|
||||||
cols)
|
cols)
|
||||||
|
!call printMatrix(meMatrix,rows,cols)
|
||||||
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
||||||
! i -> j
|
! i -> j
|
||||||
do ri = 1,rows
|
do ri = 1,rows
|
||||||
do ci = 1,cols
|
do ci = 1,cols
|
||||||
@ -494,18 +834,20 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
end do
|
end do
|
||||||
! Type
|
! Type
|
||||||
! 4. DOMO -> SOMO
|
! 4. DOMO -> SOMO
|
||||||
|
!print *,"Doing DOMO -> SOMO"
|
||||||
|
AIJpqContainer(0,0,4,1,1,1,1) = 1.0d0
|
||||||
do i = 2, NSOMOMax, 2
|
do i = 2, NSOMOMax, 2
|
||||||
Isomo = ISHFT(1_8,i)-1
|
Isomo = ISHFT(1_8,i)-1
|
||||||
do j = i,i, 2
|
do j = i,i, 2
|
||||||
Jsomo = ISHFT(1_8,i)-1
|
Jsomo = ISHFT(1_8,i)-1
|
||||||
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
||||||
do k = 1,i
|
do k = 1,i+1
|
||||||
do l = 1,i
|
do l = 1,i+1
|
||||||
if(k .NE. l) then
|
if(k .NE. l) then
|
||||||
Isomo = ISHFT(1_8,i+1)-1
|
Isomo = ISHFT(1_8,i+1)-1
|
||||||
Isomo = IBCLR(Isomo,k-1)
|
Isomo = IBCLR(Isomo,k-1)
|
||||||
Jsomo = ISHFT(1_8,j+1)-1
|
Jsomo = ISHFT(1_8,j+1)-1
|
||||||
Jsomo = IBCLR(Jsomo,l+1-1)
|
Jsomo = IBCLR(Jsomo,l-1)
|
||||||
else
|
else
|
||||||
Isomo = ISHFT(1_8,i)-1
|
Isomo = ISHFT(1_8,i)-1
|
||||||
Jsomo = ISHFT(1_8,j)-1
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
@ -533,6 +875,8 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
meMatrix, &
|
meMatrix, &
|
||||||
rows, &
|
rows, &
|
||||||
cols)
|
cols)
|
||||||
|
!call printMatrix(meMatrix,rows,cols)
|
||||||
|
!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
|
||||||
! i -> j
|
! i -> j
|
||||||
do ri = 1,rows
|
do ri = 1,rows
|
||||||
do ci = 1,cols
|
do ci = 1,cols
|
||||||
@ -545,94 +889,3 @@ end subroutine get_phase_qp_to_cfg
|
|||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
!!!!!!
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ real*8, DetToCSFTransformationMatrix, (0:NSOMOMax,NBFMax,maxDetDimPerBF)]
|
|
||||||
&BEGIN_PROVIDER [ real*8, psi_coef_config, (n_CSF)]
|
|
||||||
&BEGIN_PROVIDER [ integer, psi_config_data, (N_configuration,2)]
|
|
||||||
use cfunctions
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Documentation for DetToCSFTransformationMatrix
|
|
||||||
! Provides the matrix of transformatons for the
|
|
||||||
! conversion between determinant to CSF basis (in BFs)
|
|
||||||
END_DOC
|
|
||||||
integer(bit_kind) :: mask(N_int), Ialpha(N_int),Ibeta(N_int)
|
|
||||||
integer :: rows, cols, i, j, k
|
|
||||||
integer :: startdet, enddet
|
|
||||||
integer*8 MS, Isomo, Idomo
|
|
||||||
integer ndetI
|
|
||||||
integer :: getNSOMO
|
|
||||||
real*8,dimension(:,:),allocatable :: tempBuffer
|
|
||||||
real*8,dimension(:),allocatable :: tempCoeff
|
|
||||||
real*8 :: norm_det1, phasedet
|
|
||||||
norm_det1 = 0.d0
|
|
||||||
MS = elec_alpha_num - elec_beta_num
|
|
||||||
! initialization
|
|
||||||
psi_coef_config = 0.d0
|
|
||||||
DetToCSFTransformationMatrix(0,:,:) = 1.d0
|
|
||||||
do i = 2-iand(elec_alpha_num-elec_beta_num,1), NSOMOMax,2
|
|
||||||
Isomo = IBSET(0_8, i) - 1_8
|
|
||||||
! rows = Ncsfs
|
|
||||||
! cols = Ndets
|
|
||||||
bfIcfg = max(1,nint((binom(i,(i+1)/2)-binom(i,((i+1)/2)+1))))
|
|
||||||
ndetI = max(1,nint((binom(i,(i+1)/2))))
|
|
||||||
|
|
||||||
allocate(tempBuffer(bfIcfg,ndetI))
|
|
||||||
call getCSFtoDETTransformationMatrix(Isomo, MS, NBFMax, maxDetDimPerBF, tempBuffer)
|
|
||||||
DetToCSFTransformationMatrix(i,1:bfIcfg,1:ndetI) = tempBuffer(1:bfIcfg,1:ndetI)
|
|
||||||
deallocate(tempBuffer)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
integer s, bfIcfg
|
|
||||||
integer countcsf
|
|
||||||
countcsf = 0
|
|
||||||
integer countdet
|
|
||||||
countdet = 0
|
|
||||||
integer idx
|
|
||||||
integer istate
|
|
||||||
istate = 1
|
|
||||||
phasedet = 1.0d0
|
|
||||||
do i = 1,N_configuration
|
|
||||||
startdet = psi_configuration_to_psi_det(1,i)
|
|
||||||
enddet = psi_configuration_to_psi_det(2,i)
|
|
||||||
ndetI = enddet-startdet+1
|
|
||||||
|
|
||||||
allocate(tempCoeff(ndetI))
|
|
||||||
countdet = 1
|
|
||||||
do j = startdet, enddet
|
|
||||||
idx = psi_configuration_to_psi_det_data(j)
|
|
||||||
Ialpha(:) = psi_det(:,1,idx)
|
|
||||||
Ibeta(:) = psi_det(:,2,idx)
|
|
||||||
call get_phase_qp_to_cfg(Ialpha, Ibeta, phasedet)
|
|
||||||
tempCoeff(countdet) = psi_coef(idx, istate)*phasedet
|
|
||||||
norm_det1 += tempCoeff(countdet)*tempCoeff(countdet)
|
|
||||||
countdet += 1
|
|
||||||
enddo
|
|
||||||
|
|
||||||
s = 0
|
|
||||||
do k=1,N_int
|
|
||||||
if (psi_configuration(k,1,i) == 0_bit_kind) cycle
|
|
||||||
s = s + popcnt(psi_configuration(k,1,i))
|
|
||||||
enddo
|
|
||||||
bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
|
|
||||||
|
|
||||||
! perhaps blocking with CFGs of same seniority
|
|
||||||
! can be more efficient
|
|
||||||
allocate(tempBuffer(bfIcfg,ndetI))
|
|
||||||
tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
|
|
||||||
|
|
||||||
call dgemm('N','N', bfIcfg, 1, ndetI, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_config(countcsf+1), size(psi_coef_config,1))
|
|
||||||
!call dgemv('N', NBFMax, maxDetDimPerBF, 1.d0, tempBuffer, size(tempBuffer,1), tempCoeff, 1, 0.d0, psi_coef_config(countcsf), 1)
|
|
||||||
|
|
||||||
deallocate(tempCoeff)
|
|
||||||
deallocate(tempBuffer)
|
|
||||||
psi_config_data(i,1) = countcsf + 1
|
|
||||||
countcsf += bfIcfg
|
|
||||||
psi_config_data(i,2) = countcsf
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|||||||
@ -22,7 +22,8 @@ struct bin_tree {
|
|||||||
int NBF;
|
int NBF;
|
||||||
};
|
};
|
||||||
|
|
||||||
#include "/export/apps/pgi/linux86-64/18.10/include/cblas.h"
|
//#include "/export/apps/pgi/linux86-64/18.10/include/cblas.h"
|
||||||
|
#include "cblas.h"
|
||||||
|
|
||||||
#define MAX_SOMO 32
|
#define MAX_SOMO 32
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user