168 lines
5.1 KiB
Fortran
168 lines
5.1 KiB
Fortran
BEGIN_PROVIDER [ double precision, psi_csf_coef, (N_csf, N_states) ]
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implicit none
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BEGIN_DOC
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! Wafe function in CSF basis
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END_DOC
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double precision, allocatable :: buffer(:,:)
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allocate ( buffer(N_det, N_states) )
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buffer(1:N_det, 1:N_states) = psi_coef(1:N_det, 1:N_states)
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call convertWFfromDETtoCSF(N_states, buffer, psi_csf_coef)
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END_PROVIDER
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subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
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use cfunctions
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use bitmasks
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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, 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(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 :: ndetI
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integer :: getNSOMO
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double precision,allocatable :: tempBuffer(:,:)
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double precision,allocatable :: tempCoeff(:,:)
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double precision :: phasedet
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integer :: idx
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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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integer MS
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MS = elec_alpha_num-elec_beta_num
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countcsf = 0
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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,N_st))
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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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do k=1,N_st
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tempCoeff(j-startdet+1,k) = psi_coef_det_in(idx, k)*phasedet
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enddo
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enddo
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s = 0 ! s == total number of SOMOs
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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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if(iand(s,1) .EQ. 0) then
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bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1))))
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else
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bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
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endif
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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, N_st, ndetI, 1.d0, tempBuffer, size(tempBuffer,1),&
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tempCoeff, size(tempCoeff,1), 0.d0, psi_coef_cfg_out(countcsf+1,1),&
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size(psi_coef_cfg_out,1))
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deallocate(tempCoeff)
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deallocate(tempBuffer)
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countcsf += bfIcfg
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enddo
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end
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subroutine convertWFfromCSFtoDET(N_st,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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integer, intent(in) :: N_st
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double precision,intent(in) :: psi_coef_cfg_in(n_CSF,N_st)
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double precision,intent(out) :: psi_coef_det(N_det,N_st)
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double precision :: tmp_psi_coef_det(maxDetDimPerBF,N_st)
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integer :: s, bfIcfg
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integer :: countcsf
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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 :: ndetI
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integer :: getNSOMO
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double precision,allocatable :: tempBuffer(:,:)
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double precision,allocatable :: tempCoeff (:,:)
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double precision :: phasedet
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integer :: idx
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countcsf = 0
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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,N_st))
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do k=1,N_st
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do j = 1,bfIcfg
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tempCoeff(j,k) = psi_coef_cfg_in(countcsf+j,k)
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enddo
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enddo
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countcsf += bfIcfg
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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('T','N', ndetI, N_st, bfIcfg, 1.d0, tempBuffer, size(tempBuffer,1),&
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tempCoeff, size(tempCoeff,1), 0.d0, tmp_psi_coef_det, &
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size(tmp_psi_coef_det,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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do k=1,N_st
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psi_coef_det(idx,k) = tmp_psi_coef_det(j-startdet+1,k) * phasedet
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enddo
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enddo
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deallocate(tempCoeff)
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deallocate(tempBuffer)
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enddo
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end
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