BEGIN_PROVIDER [ double precision, psi_csf_coef, (N_csf, N_states) ] implicit none BEGIN_DOC ! Wafe function in CSF basis END_DOC double precision, allocatable :: buffer(:,:) allocate ( buffer(N_det, N_states) ) buffer(1:N_det, 1:N_states) = psi_coef(1:N_det, 1:N_states) call convertWFfromDETtoCSF(N_states, buffer, psi_csf_coef) END_PROVIDER subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out) 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, intent(in) :: N_st double precision, intent(in) :: psi_coef_det_in(N_det,N_st) double precision, intent(out) :: psi_coef_cfg_out(n_CSF,N_st) integer*8 :: Isomo, Idomo, mask integer(bit_kind) :: Ialpha(N_int) ,Ibeta(N_int) integer :: rows, cols, i, j, k, salpha integer :: startdet, enddet integer :: ndetI integer :: getNSOMO double precision,allocatable :: tempBuffer(:,:) double precision,allocatable :: tempCoeff(:,:) double precision :: phasedet integer :: idx ! initialization psi_coef_cfg_out(:,1) = 0.d0 integer s, bfIcfg integer countcsf integer MS MS = elec_alpha_num-elec_beta_num countcsf = 0 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,N_st)) 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) do k=1,N_st tempCoeff(j-startdet+1,k) = psi_coef_det_in(idx, k)*phasedet enddo enddo s = 0 ! s == total number of SOMOs do k=1,N_int if (psi_configuration(k,1,i) == 0_bit_kind) cycle s = s + popcnt(psi_configuration(k,1,i)) enddo if(iand(s,1) .EQ. 0) then salpha = (s + MS)/2 bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1)))) else bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1)))) endif ! 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, N_st, 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)) deallocate(tempCoeff) deallocate(tempBuffer) countcsf += bfIcfg enddo end subroutine convertWFfromCSFtoDET(N_st,psi_coef_cfg_in, psi_coef_det) implicit none BEGIN_DOC ! Documentation for convertCSFtoDET ! This function converts the wavefunction ! in CFG basis to DET basis using the ! transformation matrix provided before. END_DOC integer, intent(in) :: N_st double precision,intent(in) :: psi_coef_cfg_in(n_CSF,N_st) double precision,intent(out) :: psi_coef_det(N_det,N_st) double precision :: tmp_psi_coef_det(maxDetDimPerBF,N_st) integer :: s, bfIcfg, salpha integer :: countcsf integer(bit_kind) :: Ialpha(N_int), Ibeta(N_int) integer :: rows, cols, i, j, k integer :: startdet, enddet integer :: ndetI integer :: getNSOMO double precision,allocatable :: tempBuffer(:,:) double precision,allocatable :: tempCoeff (:,:) double precision :: phasedet integer :: idx integer MS MS = elec_alpha_num-elec_beta_num countcsf = 0 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 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 salpha = (s + MS)/2 bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1)))) allocate(tempCoeff(bfIcfg,N_st)) do k=1,N_st do j = 1,bfIcfg tempCoeff(j,k) = psi_coef_cfg_in(countcsf+j,k) enddo enddo countcsf += bfIcfg ! perhaps blocking with CFGs of same seniority ! can be more efficient allocate(tempBuffer(bfIcfg,ndetI)) tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI) call dgemm('T','N', ndetI, N_st, bfIcfg, 1.d0, tempBuffer, size(tempBuffer,1),& tempCoeff, size(tempCoeff,1), 0.d0, tmp_psi_coef_det, & size(tmp_psi_coef_det,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) do k=1,N_st psi_coef_det(idx,k) = tmp_psi_coef_det(j-startdet+1,k) * phasedet enddo enddo deallocate(tempCoeff) deallocate(tempBuffer) enddo end