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First CSF davidson working
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49
src/csf/cfgCI_interface.f90
Normal file
49
src/csf/cfgCI_interface.f90
Normal file
@ -0,0 +1,49 @@
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module cfunctions
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use, intrinsic :: ISO_C_BINDING
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interface
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subroutine printcfglist(nint, ncfgs, cfglist) bind(C, name='printCFGList')
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import C_INT32_T, C_INT64_T
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integer(kind=C_INT32_T) :: nint
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integer(kind=C_INT32_T) :: ncfgs
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integer(kind=C_INT64_T) :: cfglist(nint,2,ncfgs)
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end subroutine printcfglist
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end interface
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interface
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subroutine getApqIJMatrixDims(Isomo, Jsomo, MS, rowsout, colsout) &
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bind(C, name='getApqIJMatrixDims')
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import C_INT32_T, C_INT64_T
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integer(kind=C_INT64_T),value,intent(in) :: Isomo ! CSFI
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integer(kind=C_INT64_T),value,intent(in) :: Jsomo ! CSFJ
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integer(kind=C_INT64_T),value,intent(in) :: MS ! Ms = 2*Spin
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integer(kind=C_INT32_T),intent(out):: rowsout
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integer(kind=C_INT32_T),intent(out):: colsout
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end subroutine getApqIJMatrixDims
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end interface
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interface
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subroutine getApqIJMatrixDriver(Isomo, Jsomo, orbp, orbq, &
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MS, NMO, CSFICSFJApqIJ, rowsmax, colsmax) bind(C, name='getApqIJMatrixDriverArrayInp')
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import C_INT32_T, C_INT64_T, C_DOUBLE
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integer(kind=C_INT64_T),value,intent(in) :: Isomo
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integer(kind=C_INT64_T),value,intent(in) :: Jsomo
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integer(kind=C_INT32_T),value,intent(in) :: orbp
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integer(kind=C_INT32_T),value,intent(in) :: orbq
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integer(kind=C_INT64_T),value,intent(in) :: MS
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integer(kind=C_INT64_T),value,intent(in) :: NMO
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integer(kind=C_INT32_T),intent(in) :: rowsmax
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integer(kind=C_INT32_T),intent(in) :: colsmax
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real (kind=C_DOUBLE ),intent(out) :: CSFICSFJApqIJ(rowsmax,colsmax)
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!integer(kind=C_INT32_T),dimension(rowApqIJ,colApqIJ) :: ApqIJ
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end subroutine getApqIJMatrixDriver
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end interface
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interface
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subroutine getCSFtoDETTransformationMatrix(Isomo,&
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MS, rowsmax, colsmax, csftodetmatrix) bind(C, name='convertCSFtoDetBasis')
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import C_INT32_T, C_INT64_T, C_DOUBLE
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integer(kind=C_INT64_T),value,intent(in) :: Isomo
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integer(kind=C_INT64_T),value,intent(in) :: MS
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integer(kind=C_INT32_T),intent(in) :: rowsmax
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integer(kind=C_INT32_T),intent(in) :: colsmax
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real (kind=C_DOUBLE ),intent(out) :: csftodetmatrix(rowsmax,colsmax)
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end subroutine getCSFtoDETTransformationMatrix
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end interface
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end module cfunctions
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1763
src/csf/cfgCI_utils.c
Normal file
1763
src/csf/cfgCI_utils.c
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,4 +1,13 @@
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use bitmasks
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use bitmasks
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BEGIN_PROVIDER [ integer, spin_multiplicity ]
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implicit none
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BEGIN_DOC
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! n_alpha - n_beta + 1
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END_DOC
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spin_multiplicity = elec_alpha_num - elec_beta_num + 1
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END_PROVIDER
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subroutine configuration_of_det(d,o,Nint)
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subroutine configuration_of_det(d,o,Nint)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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29
src/csf/connected_to_ref.irp.f
Normal file
29
src/csf/connected_to_ref.irp.f
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@ -0,0 +1,29 @@
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integer*8 function configuration_search_key(cfg,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Returns an integer*8 corresponding to a determinant index for searching.
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! The left-most 8 bits contain the number of open shells+1. This ensures that the CSF
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! are packed with the same seniority.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: cfg(Nint,2)
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integer :: i, n_open_shells
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integer*8 :: mask
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i = shiftr(elec_alpha_num, bit_kind_shift)+1
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configuration_search_key = int(shiftr(ior(cfg(i,1),cfg(i,2)),1)+sum(cfg),8)
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mask = X'00FFFFFFFFFFFFFF'
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configuration_search_key = iand(mask,configuration_search_key)
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n_open_shells = 1
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do i=1,Nint
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if (cfg(i,1) == 0_bit_kind) cycle
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n_open_shells = n_open_shells + popcnt(cfg(i,1))
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enddo
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mask = n_open_shells
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mask = shiftl(mask,56)
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configuration_search_key = ior (mask,configuration_search_key)
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end
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148
src/csf/conversion.irp.f
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148
src/csf/conversion.irp.f
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@ -0,0 +1,148 @@
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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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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
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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, 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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641
src/csf/sigma_vector.irp.f
Normal file
641
src/csf/sigma_vector.irp.f
Normal file
@ -0,0 +1,641 @@
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BEGIN_PROVIDER [ integer, NSOMOMax]
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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, 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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! Documentation for NSOMOMax
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! The maximum number of SOMOs for the current calculation.
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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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! 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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maxDetDimPerBF = max(1,nint((binom(NSOMOMax,(NSOMOMax+1)/2))))
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NMO = n_act_orb
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integer i,j,k,l
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integer startdet,enddet
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integer ncfg,ncfgprev
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integer NSOMO
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integer dimcsfpercfg
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integer detDimperBF
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real*8 :: coeff
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integer MS
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integer ncfgpersomo
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detDimperBF = 0
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MS = elec_alpha_num-elec_beta_num
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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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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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ncfgpersomo = N_configuration + 1
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else
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ncfgpersomo = cfg_seniority_index(i)
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endif
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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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n_CSF += ncfg * dimcsfpercfg
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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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enddo
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END_PROVIDER
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subroutine get_phase_qp_to_cfg(Ialpha, Ibeta, phaseout)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Documentation for get_phase_qp_to_cfg
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!
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! This function converts from (aaaa)(bbbb)
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! notation to (ab)(ab)(ab)(ab)
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! notation.
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! The cfgCI code works in (ab)(ab)(ab)(ab)
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! notation throughout.
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END_DOC
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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(N_int), deta(N_int), detb(N_int)
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integer :: nbetas
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integer :: count, k
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if (N_int >1 ) then
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stop 'TODO: get_phase_qp_to_cfg '
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endif
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nbetas = 0
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mask = 0_bit_kind
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count = 0
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deta = Ialpha
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detb = Ibeta
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! remove the domos
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mask = IAND(deta,detb)
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deta = IEOR(deta,mask)
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detb = IEOR(detb,mask)
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mask = 0
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phaseout = 1.0
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k = 1
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do while((deta(k)).GT.0_8)
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mask(k) = ISHFT(1_8,count)
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if(POPCNT(IAND(deta(k),mask(k))).EQ.1)then
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if(IAND(nbetas,1).EQ.0) then
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phaseout *= 1.0d0
|
||||||
|
else
|
||||||
|
phaseout *= -1.0d0
|
||||||
|
endif
|
||||||
|
deta(k) = IEOR(deta(k),mask(k))
|
||||||
|
else
|
||||||
|
if(POPCNT(IAND(detb(k),mask(k))).EQ.1) then
|
||||||
|
nbetas += 1
|
||||||
|
detb(k) = IEOR(detb(k),mask(k))
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
count += 1
|
||||||
|
enddo
|
||||||
|
end subroutine get_phase_qp_to_cfg
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, AIJpqMatrixDimsList, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
|
||||||
|
&BEGIN_PROVIDER [ integer, rowsmax]
|
||||||
|
&BEGIN_PROVIDER [ integer, colsmax]
|
||||||
|
use cfunctions
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Documentation for AIJpqMatrixList
|
||||||
|
! The prototype matrix containing the <I|E_{pq}|J>
|
||||||
|
! matrices for each I,J somo pair and orb ids.
|
||||||
|
END_DOC
|
||||||
|
integer i,j,k,l
|
||||||
|
integer*8 Isomo, Jsomo, tmpsomo
|
||||||
|
Isomo = 0
|
||||||
|
Jsomo = 0
|
||||||
|
integer rows, cols, nsomoi, nsomoj
|
||||||
|
rows = -1
|
||||||
|
cols = -1
|
||||||
|
integer*8 MS
|
||||||
|
MS = elec_alpha_num-elec_beta_num
|
||||||
|
integer nsomomin
|
||||||
|
nsomomin = elec_alpha_num-elec_beta_num
|
||||||
|
rowsmax = 0
|
||||||
|
colsmax = 0
|
||||||
|
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
||||||
|
! Type
|
||||||
|
! 1. SOMO -> SOMO
|
||||||
|
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
do j = i-2,i-2, 2
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LT. 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
do k = 1,i
|
||||||
|
do l = 1,i
|
||||||
|
! Define Jsomo
|
||||||
|
if(k.NE.l)then
|
||||||
|
Jsomo = IBCLR(Isomo, k-1)
|
||||||
|
Jsomo = IBCLR(Jsomo, l-1)
|
||||||
|
nsomoi = i
|
||||||
|
nsomoj = j
|
||||||
|
else
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
Jsomo = ISHFT(1_8,i)-1
|
||||||
|
nsomoi = i
|
||||||
|
nsomoj = i
|
||||||
|
endif
|
||||||
|
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
if(rowsmax .LT. rows) then
|
||||||
|
rowsmax = rows
|
||||||
|
end if
|
||||||
|
if(colsmax .LT. cols) then
|
||||||
|
colsmax = cols
|
||||||
|
end if
|
||||||
|
! i -> j
|
||||||
|
AIJpqMatrixDimsList(nsomoi,nsomoj,1,k,l,1) = rows
|
||||||
|
AIJpqMatrixDimsList(nsomoi,nsomoj,1,k,l,2) = cols
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
! Type
|
||||||
|
! 2. DOMO -> VMO
|
||||||
|
do i = 0+iand(nsomomin,1), NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
tmpsomo = ISHFT(1_8,i+2)-1
|
||||||
|
do j = i+2,i+2, 2
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LT. 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
do k = 1,j
|
||||||
|
do l = 1,j
|
||||||
|
if(k .NE. l) then
|
||||||
|
Isomo = IBCLR(tmpsomo,k-1)
|
||||||
|
Isomo = IBCLR(Isomo,l-1)
|
||||||
|
|
||||||
|
! Define Jsomo
|
||||||
|
Jsomo = ISHFT(1_8,j)-1;
|
||||||
|
nsomoi = i
|
||||||
|
nsomoj = j
|
||||||
|
else
|
||||||
|
Isomo = ISHFT(1_8,j)-1
|
||||||
|
Isomo = IBCLR(Isomo,1-1)
|
||||||
|
Isomo = IBCLR(Isomo,j-1)
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
Isomo = ISHFT(1_8,j)-1
|
||||||
|
nsomoi = j
|
||||||
|
nsomoj = j
|
||||||
|
endif
|
||||||
|
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
if(rowsmax .LT. rows) then
|
||||||
|
rowsmax = rows
|
||||||
|
end if
|
||||||
|
if(colsmax .LT. cols) then
|
||||||
|
colsmax = cols
|
||||||
|
end if
|
||||||
|
! i -> j
|
||||||
|
AIJpqMatrixDimsList(nsomoi,nsomoj,2,k,l,1) = rows
|
||||||
|
AIJpqMatrixDimsList(nsomoi,nsomoj,2,k,l,2) = cols
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
! Type
|
||||||
|
! 3. SOMO -> VMO
|
||||||
|
!print *,"Doing SOMO->VMO"
|
||||||
|
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
do j = i,i, 2
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
do k = 1,i
|
||||||
|
do l = 1,i
|
||||||
|
if(k .NE. l) then
|
||||||
|
Isomo = ISHFT(1_8,i+1)-1
|
||||||
|
Isomo = IBCLR(Isomo,l-1)
|
||||||
|
Jsomo = ISHFT(1_8,j+1)-1
|
||||||
|
Jsomo = IBCLR(Jsomo,k-1)
|
||||||
|
else
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
endif
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
if(rowsmax .LT. rows) then
|
||||||
|
rowsmax = rows
|
||||||
|
end if
|
||||||
|
if(colsmax .LT. cols) then
|
||||||
|
colsmax = cols
|
||||||
|
end if
|
||||||
|
! i -> j
|
||||||
|
AIJpqMatrixDimsList(i,j,3,k,l,1) = rows
|
||||||
|
AIJpqMatrixDimsList(i,j,3,k,l,2) = cols
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
! Type
|
||||||
|
! 4. DOMO -> VMO
|
||||||
|
!print *,"Doing DOMO->SOMO"
|
||||||
|
do i = 2-iand(nsomomin,1), NSOMOMax, 2
|
||||||
|
do j = i,i, 2
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
do k = 1,i
|
||||||
|
do l = 1,i
|
||||||
|
if(k .NE. l) then
|
||||||
|
Isomo = ISHFT(1_8,i+1)-1
|
||||||
|
Isomo = IBCLR(Isomo,k+1-1)
|
||||||
|
Jsomo = ISHFT(1_8,j+1)-1
|
||||||
|
Jsomo = IBCLR(Jsomo,l-1)
|
||||||
|
else
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
endif
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
if(rowsmax .LT. rows) then
|
||||||
|
rowsmax = rows
|
||||||
|
end if
|
||||||
|
if(colsmax .LT. cols) then
|
||||||
|
colsmax = cols
|
||||||
|
end if
|
||||||
|
! i -> j
|
||||||
|
AIJpqMatrixDimsList(i,j,4,k,l,1) = rows
|
||||||
|
AIJpqMatrixDimsList(i,j,4,k,l,2) = cols
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ real*8, AIJpqContainer, (0:NSOMOMax,0:NSOMOMax,4,NSOMOMax,NSOMOMax,NBFMax,NBFMax)]
|
||||||
|
use cfunctions
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Documentation for AIJpqMatrixList
|
||||||
|
! The prototype matrix containing the <I|E_{pq}|J>
|
||||||
|
! matrices for each I,J somo pair and orb ids.
|
||||||
|
!
|
||||||
|
! Due to the different types of excitations which
|
||||||
|
! include DOMOs and VMOs two prototype DOMOs and two
|
||||||
|
! prototype VMOs are needed. Therefore
|
||||||
|
! the 4th and 5th dimensions are NSOMOMax+4 and NSOMOMax+4
|
||||||
|
! respectively.
|
||||||
|
!
|
||||||
|
! The type of excitations are ordered as follows:
|
||||||
|
! Type 1 - SOMO -> SOMO
|
||||||
|
! Type 2 - DOMO -> VMO
|
||||||
|
! Type 3 - SOMO -> VMO
|
||||||
|
! Type 4 - DOMO -> SOMO
|
||||||
|
END_DOC
|
||||||
|
integer i,j,k,l, orbp, orbq, ri, ci
|
||||||
|
orbp = 0
|
||||||
|
orbq = 0
|
||||||
|
integer*8 Isomo, Jsomo, tmpsomo
|
||||||
|
Isomo = 0
|
||||||
|
Jsomo = 0
|
||||||
|
integer rows, cols, nsomoi, nsomoj
|
||||||
|
rows = -1
|
||||||
|
cols = -1
|
||||||
|
integer*8 MS
|
||||||
|
MS = 0
|
||||||
|
touch AIJpqMatrixDimsList
|
||||||
|
real*8,dimension(:,:),allocatable :: meMatrix
|
||||||
|
integer maxdim
|
||||||
|
!maxdim = max(rowsmax,colsmax)
|
||||||
|
! allocate matrix
|
||||||
|
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
||||||
|
! Type
|
||||||
|
! 1. SOMO -> SOMO
|
||||||
|
do i = 2, NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
do j = i-2,i-2, 2
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
|
||||||
|
do k = 1,i
|
||||||
|
do l = 1,i
|
||||||
|
|
||||||
|
! Define Jsomo
|
||||||
|
if(k .NE. l) then
|
||||||
|
Jsomo = IBCLR(Isomo, k-1)
|
||||||
|
Jsomo = IBCLR(Jsomo, l-1)
|
||||||
|
nsomoi = i
|
||||||
|
nsomoj = j
|
||||||
|
else
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
Jsomo = ISHFT(1_8,i)-1
|
||||||
|
nsomoi = i
|
||||||
|
nsomoj = i
|
||||||
|
endif
|
||||||
|
|
||||||
|
AIJpqContainer(nsomoi,nsomoj,1,k,l,:,:) = 0.0d0
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
|
||||||
|
orbp = k
|
||||||
|
orbq = l
|
||||||
|
allocate(meMatrix(rows,cols))
|
||||||
|
meMatrix = 0.0d0
|
||||||
|
! fill matrix
|
||||||
|
call getApqIJMatrixDriver(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
orbp, &
|
||||||
|
orbq, &
|
||||||
|
MS, &
|
||||||
|
NMO, &
|
||||||
|
meMatrix, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
! i -> j
|
||||||
|
do ri = 1,rows
|
||||||
|
do ci = 1,cols
|
||||||
|
AIJpqContainer(nsomoi,nsomoj,1,k,l,ri,ci) = meMatrix(ri, ci)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
deallocate(meMatrix)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
! Type
|
||||||
|
! 2. DOMO -> VMO
|
||||||
|
do i = 0, NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
tmpsomo = ISHFT(1_8,i+2)-1
|
||||||
|
do j = i+2,i+2, 2
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
do k = 1,j
|
||||||
|
do l = 1,j
|
||||||
|
if(k .NE. l) then
|
||||||
|
Isomo = IBCLR(tmpsomo,k-1)
|
||||||
|
Isomo = IBCLR(Isomo,l-1)
|
||||||
|
! Define Jsomo
|
||||||
|
Jsomo = ISHFT(1_8,j)-1;
|
||||||
|
nsomoi = i
|
||||||
|
nsomoj = j
|
||||||
|
else
|
||||||
|
Isomo = ISHFT(1_8,j)-1
|
||||||
|
Isomo = IBCLR(Isomo,1-1)
|
||||||
|
Isomo = IBCLR(Isomo,j-1)
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
Isomo = ISHFT(1_8,j)-1
|
||||||
|
nsomoi = j
|
||||||
|
nsomoj = j
|
||||||
|
endif
|
||||||
|
|
||||||
|
AIJpqContainer(nsomoi,nsomoj,2,k,l,:,:) = 0.0d0
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
|
||||||
|
orbp = k
|
||||||
|
orbq = l
|
||||||
|
allocate(meMatrix(rows,cols))
|
||||||
|
meMatrix = 0.0d0
|
||||||
|
! fill matrix
|
||||||
|
call getApqIJMatrixDriver(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
orbp, &
|
||||||
|
orbq, &
|
||||||
|
MS, &
|
||||||
|
NMO, &
|
||||||
|
meMatrix, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
! i -> j
|
||||||
|
do ri = 1,rows
|
||||||
|
do ci = 1,cols
|
||||||
|
AIJpqContainer(nsomoi,nsomoj,2,k,l,ri,ci) = meMatrix(ri, ci)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
deallocate(meMatrix)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
! Type
|
||||||
|
! 3. SOMO -> VMO
|
||||||
|
do i = 2, NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
do j = i,i, 2
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
||||||
|
do k = 1,i
|
||||||
|
do l = 1,i
|
||||||
|
if(k .NE. l) then
|
||||||
|
Isomo = ISHFT(1_8,i+1)-1
|
||||||
|
Isomo = IBCLR(Isomo,l-1)
|
||||||
|
Jsomo = ISHFT(1_8,j+1)-1
|
||||||
|
Jsomo = IBCLR(Jsomo,k-1)
|
||||||
|
else
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
endif
|
||||||
|
|
||||||
|
AIJpqContainer(i,j,3,k,l,:,:) = 0.0d0
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
|
||||||
|
orbp = k
|
||||||
|
orbq = l
|
||||||
|
allocate(meMatrix(rows,cols))
|
||||||
|
meMatrix = 0.0d0
|
||||||
|
! fill matrix
|
||||||
|
call getApqIJMatrixDriver(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
orbp, &
|
||||||
|
orbq, &
|
||||||
|
MS, &
|
||||||
|
NMO, &
|
||||||
|
meMatrix, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
! i -> j
|
||||||
|
do ri = 1,rows
|
||||||
|
do ci = 1,cols
|
||||||
|
AIJpqContainer(i,j,3,k,l,ri,ci) = meMatrix(ri, ci)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
deallocate(meMatrix)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
! Type
|
||||||
|
! 4. DOMO -> SOMO
|
||||||
|
do i = 2, NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
do j = i,i, 2
|
||||||
|
Jsomo = ISHFT(1_8,i)-1
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LE. 0) cycle
|
||||||
|
do k = 1,i
|
||||||
|
do l = 1,i
|
||||||
|
if(k .NE. l) then
|
||||||
|
Isomo = ISHFT(1_8,i+1)-1
|
||||||
|
Isomo = IBCLR(Isomo,k-1)
|
||||||
|
Jsomo = ISHFT(1_8,j+1)-1
|
||||||
|
Jsomo = IBCLR(Jsomo,l+1-1)
|
||||||
|
else
|
||||||
|
Isomo = ISHFT(1_8,i)-1
|
||||||
|
Jsomo = ISHFT(1_8,j)-1
|
||||||
|
endif
|
||||||
|
|
||||||
|
AIJpqContainer(i,j,4,k,l,:,:) = 0.0d0
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
|
||||||
|
orbp = k
|
||||||
|
orbq = l
|
||||||
|
|
||||||
|
allocate(meMatrix(rows,cols))
|
||||||
|
meMatrix = 0.0d0
|
||||||
|
! fill matrix
|
||||||
|
call getApqIJMatrixDriver(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
orbp, &
|
||||||
|
orbq, &
|
||||||
|
MS, &
|
||||||
|
NMO, &
|
||||||
|
meMatrix, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
! i -> j
|
||||||
|
do ri = 1,rows
|
||||||
|
do ci = 1,cols
|
||||||
|
AIJpqContainer(i,j,4,k,l,ri,ci) = meMatrix(ri, ci)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
deallocate(meMatrix)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
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
|
||||||
309
src/csf/tree_utils.c
Normal file
309
src/csf/tree_utils.c
Normal file
@ -0,0 +1,309 @@
|
|||||||
|
#include "tree_utils.h"
|
||||||
|
|
||||||
|
void buildTree(Tree *bftree,
|
||||||
|
Node **inode,
|
||||||
|
int isomo,
|
||||||
|
int izeros,
|
||||||
|
int icpl,
|
||||||
|
int NSOMOMax,
|
||||||
|
int MSmax){
|
||||||
|
|
||||||
|
// Find the maximum parallel couplings 0
|
||||||
|
// the maximum anti-parallel couplings 1
|
||||||
|
int zeromax = MSmax + (NSOMOMax-MSmax)/2;
|
||||||
|
int onemax = NSOMOMax - zeromax;
|
||||||
|
|
||||||
|
// Exit condition
|
||||||
|
if(isomo > NSOMOMax || icpl < 0 || izeros > zeromax ) return;
|
||||||
|
|
||||||
|
// If we find a valid BF assign its address
|
||||||
|
if(isomo == NSOMOMax){
|
||||||
|
(*inode)->addr = bftree->rootNode->addr;
|
||||||
|
bftree->rootNode->addr += 1;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
// Call 0 branch
|
||||||
|
if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
|
||||||
|
((*inode)->C0) = malloc(sizeof(Node));
|
||||||
|
(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
|
||||||
|
buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
|
||||||
|
}
|
||||||
|
else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
|
||||||
|
|
||||||
|
// Call 1 branch
|
||||||
|
if(((*inode)->C1) == NULL && icpl-1 >= 0){
|
||||||
|
((*inode)->C1) = malloc(sizeof(Node));
|
||||||
|
(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
|
||||||
|
buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
|
||||||
|
}
|
||||||
|
else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
|
||||||
|
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
void buildTreeDriver(Tree *bftree, int NSOMO, int MS, int *NBF){
|
||||||
|
int isomo = 0; // counts the total number of SOMO's
|
||||||
|
int izeros= 0; // Counts the total number of parallel coupings (i.e. 0's)
|
||||||
|
int icpl = 0; // keep track of the ith ms (cannot be -ve)
|
||||||
|
int addr = 0; // Counts the total BF's
|
||||||
|
|
||||||
|
buildTree(bftree, &(bftree->rootNode), isomo, izeros, icpl, NSOMO, MS);
|
||||||
|
|
||||||
|
*NBF = bftree->rootNode->addr;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
void getIthBF(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF){
|
||||||
|
// Exit condition
|
||||||
|
if(foundBF) return;
|
||||||
|
if(isomo > NSOMOMax) return;
|
||||||
|
if(inode == NULL) return;
|
||||||
|
|
||||||
|
if(isomo == NSOMOMax){
|
||||||
|
if(inode->addr == getaddr){
|
||||||
|
for(int i = NSOMOMax-1; i > -1; i--){
|
||||||
|
vecBF[i] = inode->cpl;
|
||||||
|
inode = inode->PREV;
|
||||||
|
}
|
||||||
|
foundBF = true;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// Recurse to C0
|
||||||
|
if(inode->C0 != NULL){
|
||||||
|
getIthBF(inode->C0, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
|
||||||
|
}
|
||||||
|
// Recurse to C1
|
||||||
|
if(inode->C1 != NULL){
|
||||||
|
getIthBF(inode->C1, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
|
||||||
|
}
|
||||||
|
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
void getIthBFDriver(Tree *bftree, int NSOMOMax, int getaddr, int *vecBF){
|
||||||
|
int isomo = 0;
|
||||||
|
bool foundBF = false;
|
||||||
|
getIthBF((bftree->rootNode), isomo, foundBF, NSOMOMax, getaddr, vecBF);
|
||||||
|
}
|
||||||
|
|
||||||
|
void genDets(Tree *dettree,
|
||||||
|
Node **inode,
|
||||||
|
int isomo,
|
||||||
|
int izeros,
|
||||||
|
int icpl,
|
||||||
|
int NSOMOMax,
|
||||||
|
int MSmax){
|
||||||
|
|
||||||
|
// Find the maximum parallel couplings 0
|
||||||
|
// the maximum anti-parallel couplings 1
|
||||||
|
int zeromax = MSmax + (NSOMOMax-MSmax)/2;
|
||||||
|
int onemax = NSOMOMax - zeromax;
|
||||||
|
|
||||||
|
// Exit condition
|
||||||
|
if(isomo > NSOMOMax || izeros > zeromax || abs(icpl) > onemax) return;
|
||||||
|
|
||||||
|
// If we find a valid BF assign its address
|
||||||
|
if(isomo == NSOMOMax){
|
||||||
|
(*inode)->addr = dettree->rootNode->addr;
|
||||||
|
dettree->rootNode->addr += 1;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
// Call 0 branch
|
||||||
|
if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
|
||||||
|
((*inode)->C0) = malloc(sizeof(Node));
|
||||||
|
(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
|
||||||
|
genDets(dettree, &(*inode)->C0, isomo+1, izeros+1, icpl+0, NSOMOMax, MSmax);
|
||||||
|
}
|
||||||
|
else genDets(dettree, &(*inode)->C0, isomo+1, izeros+1, icpl+0, NSOMOMax, MSmax);
|
||||||
|
|
||||||
|
// Call 1 branch
|
||||||
|
if(((*inode)->C1) == NULL && abs(icpl+1) <= onemax){
|
||||||
|
((*inode)->C1) = malloc(sizeof(Node));
|
||||||
|
(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
|
||||||
|
genDets(dettree, &(*inode)->C1, isomo+1, izeros+0, icpl+1, NSOMOMax, MSmax);
|
||||||
|
}
|
||||||
|
else genDets(dettree, &(*inode)->C1, isomo+1, izeros+0, icpl+1, NSOMOMax, MSmax);
|
||||||
|
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
void genDetsDriver(Tree *dettree, int NSOMO, int MS, int *Ndets){
|
||||||
|
int isomo = 0; // counts the total number of SOMO's
|
||||||
|
int izeros= 0; // Counts the total number of parallel coupings (i.e. 0's)
|
||||||
|
int icpl = 0; // keep track of the ith ms (cannot be -ve)
|
||||||
|
int addr = 0; // Counts the total BF's
|
||||||
|
|
||||||
|
genDets(dettree, &(dettree->rootNode), isomo, izeros, icpl, NSOMO, MS);
|
||||||
|
|
||||||
|
*Ndets = dettree->rootNode->addr;
|
||||||
|
}
|
||||||
|
|
||||||
|
void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF){
|
||||||
|
// Exit condition
|
||||||
|
if(foundBF) return;
|
||||||
|
if(isomo > NSOMOMax) return;
|
||||||
|
if(inode == NULL) return;
|
||||||
|
|
||||||
|
if(isomo == NSOMOMax){
|
||||||
|
if(inode->addr == getaddr){
|
||||||
|
for(int i = NSOMOMax-1; i > -1; i--){
|
||||||
|
vecBF[i] = inode->cpl;
|
||||||
|
inode = inode->PREV;
|
||||||
|
}
|
||||||
|
foundBF = true;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// Recurse to C0
|
||||||
|
if(inode->C0 != NULL){
|
||||||
|
getIthDet(inode->C0, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
|
||||||
|
}
|
||||||
|
// Recurse to C1
|
||||||
|
if(inode->C1 != NULL){
|
||||||
|
getIthDet(inode->C1, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
|
||||||
|
}
|
||||||
|
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
void getIthDetDriver(Tree *dettree, int NSOMOMax, int getaddr, int *vecBF){
|
||||||
|
int isomo = 0;
|
||||||
|
bool foundBF = false;
|
||||||
|
getIthDet((dettree->rootNode), isomo, foundBF, NSOMOMax, getaddr, vecBF);
|
||||||
|
}
|
||||||
|
|
||||||
|
void findAddofDet(Node *inode, int isomo, bool foundDet, int NSOMOMax, int *inpdet, int *addr){
|
||||||
|
// Exit condition
|
||||||
|
if(foundDet) return;
|
||||||
|
if(isomo == NSOMOMax){
|
||||||
|
foundDet = true;
|
||||||
|
*addr = inode->addr;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
// Recurse to C0
|
||||||
|
if(inpdet[isomo] == 0){
|
||||||
|
if(inode->C0 != NULL){
|
||||||
|
findAddofDet(inode->C0, isomo+1, foundDet, NSOMOMax, inpdet, addr);
|
||||||
|
}
|
||||||
|
else{
|
||||||
|
*addr = -1;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
else{
|
||||||
|
// Recurse to C1
|
||||||
|
if(inode->C1 != NULL){
|
||||||
|
findAddofDet(inode->C1, isomo+1, foundDet, NSOMOMax, inpdet, addr);
|
||||||
|
}
|
||||||
|
else{
|
||||||
|
*addr = -1;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
void findAddofDetDriver(Tree *dettree, int NSOMOMax, int *inpdet, int *addr){
|
||||||
|
*addr = -1;
|
||||||
|
int isomo = 0;
|
||||||
|
bool foundDet = false;
|
||||||
|
findAddofDet((dettree->rootNode), isomo, foundDet, NSOMOMax, inpdet, addr);
|
||||||
|
}
|
||||||
|
|
||||||
|
void getDetlist(Node *inode, int isomo, int NSOMOMax, int *vecBF, int *detlist){
|
||||||
|
// Exit condition
|
||||||
|
if(isomo > NSOMOMax) return;
|
||||||
|
if(inode == NULL) return;
|
||||||
|
|
||||||
|
if(isomo == NSOMOMax){
|
||||||
|
int idet=0;
|
||||||
|
for(int k=0;k<NSOMOMax;k++){
|
||||||
|
if(vecBF[k] == 1) idet = idet | (1<<(NSOMOMax-1-k));
|
||||||
|
}
|
||||||
|
detlist[inode->addr]=idet;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
// Recurse to C0
|
||||||
|
if(inode->C0 != NULL){
|
||||||
|
vecBF[isomo] = 0;
|
||||||
|
getDetlist(inode->C0, isomo+1, NSOMOMax, vecBF, detlist);
|
||||||
|
}
|
||||||
|
// Recurse to C1
|
||||||
|
if(inode->C1 != NULL){
|
||||||
|
vecBF[isomo] = 1;
|
||||||
|
getDetlist(inode->C1, isomo+1, NSOMOMax, vecBF, detlist);
|
||||||
|
}
|
||||||
|
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
|
void getDetlistDriver(Tree *dettree, int NSOMOMax, int *detlist){
|
||||||
|
int isomo = 0;
|
||||||
|
int vecBF[NSOMOMax];
|
||||||
|
if(dettree->rootNode->addr > 1) getDetlist((dettree->rootNode), isomo, NSOMOMax, vecBF, detlist);
|
||||||
|
}
|
||||||
|
|
||||||
|
void genDetBasis(Tree *dettree, int Isomo, int MS, int *ndets){
|
||||||
|
|
||||||
|
int NSOMO=0;
|
||||||
|
getSetBits(Isomo, &NSOMO);
|
||||||
|
genDetsDriver(dettree, NSOMO, MS, ndets);
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
void callBlasMatxMat(double *A, int rowA, int colA, double *B, int rowB, int colB, double *C, bool transA, bool transB){
|
||||||
|
int m = rowA;
|
||||||
|
int k = colA;
|
||||||
|
int n = colB;
|
||||||
|
double alpha = 1.0;
|
||||||
|
double beta = 0.0;
|
||||||
|
int val = 0;
|
||||||
|
if (transA) val |= 0x1;
|
||||||
|
if (transB) val |= 0x2;
|
||||||
|
|
||||||
|
switch (val) {
|
||||||
|
case 0: // notransA, notransB
|
||||||
|
m = rowA;
|
||||||
|
n = colB;
|
||||||
|
k = colA;
|
||||||
|
cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
|
||||||
|
m, n, k, alpha, A, k, B, n, beta, C, n);
|
||||||
|
break;
|
||||||
|
case 1: // transA, notransB
|
||||||
|
m = colA;
|
||||||
|
n = colB;
|
||||||
|
k = rowA;
|
||||||
|
cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans,
|
||||||
|
m, n, k, alpha, A, colA, B, n, beta, C, n);
|
||||||
|
break;
|
||||||
|
case 2: // notransA, transB
|
||||||
|
//m = rowA;
|
||||||
|
//n = rowB;
|
||||||
|
//k = colB;
|
||||||
|
m = rowA;
|
||||||
|
n = rowB;
|
||||||
|
k = colA;
|
||||||
|
cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans,
|
||||||
|
m, n, k, alpha, A, k, B, colB, beta, C, n);
|
||||||
|
break;
|
||||||
|
case 3: // transA, transB
|
||||||
|
m = colA;
|
||||||
|
n = rowB;
|
||||||
|
k = rowA;
|
||||||
|
cblas_dgemm(CblasRowMajor, CblasTrans, CblasTrans,
|
||||||
|
m, n, k, alpha, A, colA, B, colB, beta, C, n);
|
||||||
|
break;
|
||||||
|
default:
|
||||||
|
printf("Impossible !!!!\n");
|
||||||
|
break;
|
||||||
|
}
|
||||||
|
}
|
||||||
87
src/csf/tree_utils.h
Normal file
87
src/csf/tree_utils.h
Normal file
@ -0,0 +1,87 @@
|
|||||||
|
#ifndef TREE_UTILS_H
|
||||||
|
#define TREE_UTILS_H
|
||||||
|
#include <stdio.h>
|
||||||
|
#include <stdlib.h>
|
||||||
|
#include <stdbool.h>
|
||||||
|
#include <stdint.h>
|
||||||
|
#include <math.h>
|
||||||
|
|
||||||
|
typedef struct bin_node Node;
|
||||||
|
typedef struct bin_tree Tree;
|
||||||
|
struct bin_node {
|
||||||
|
Node *C0;
|
||||||
|
Node *C1;
|
||||||
|
Node *PREV;
|
||||||
|
int addr;
|
||||||
|
int cpl;
|
||||||
|
int iSOMO;
|
||||||
|
};
|
||||||
|
|
||||||
|
struct bin_tree {
|
||||||
|
Node *rootNode;
|
||||||
|
int NBF;
|
||||||
|
};
|
||||||
|
|
||||||
|
#include "/usr/include/x86_64-linux-gnu/cblas.h"
|
||||||
|
|
||||||
|
#define MAX_SOMO 32
|
||||||
|
|
||||||
|
void buildTreeDriver(Tree *bftree, int NSOMO, int MS, int *NBF);
|
||||||
|
|
||||||
|
void buildTree(Tree *bftree, Node **inode, int isomo, int izeros, int icpl, int NSOMOMax, int MSmax);
|
||||||
|
|
||||||
|
void printTreeDriver(Tree *bftree, int NSOMOMax);
|
||||||
|
void printTree(Node *bftree, int isomo, int NSOMOMax, int *vecBF);
|
||||||
|
|
||||||
|
void getIthBF(Node *node, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF);
|
||||||
|
void getIthBFDriver(Tree *bftree, int NSOMOMax, int getaddr, int *vecBF);
|
||||||
|
|
||||||
|
void getBFIndexList(int NSOMO, int *BF1, int *IdxListBF1);
|
||||||
|
void getIslands(int NSOMO, int *BF1, int *BF2, int *nislands, int *phasefactor);
|
||||||
|
|
||||||
|
void generateAllBFs(int64_t Isomo, int64_t MS, Tree *bftree, int *NBF, int *NSOMO);
|
||||||
|
void getSetBits(int64_t n, int *nsetbits);
|
||||||
|
void getOverlapMatrix(int64_t Isomo, int64_t MS, double **overlapMatrixptr, int *rows, int *cols, int *NSOMOout);
|
||||||
|
void getOverlapMatrix_withDet(double *bftodetmatrixI, int rowsbftodetI, int colsbftodetI, int64_t Isomo, int64_t MS, double **overlapMatrixI, int *rowsI, int *colsI, int *NSOMO);
|
||||||
|
void gramSchmidt(double *overlapMatrix, int rows, int cols, double *orthoMatrix);
|
||||||
|
|
||||||
|
|
||||||
|
void calculateMETypeSOMOSOMO(int *BF1, int *BF2, int moi, int moj, double *factor, int *phasefactor);
|
||||||
|
void getOneElMETypeSOMOSOMO(int64_t Isomo, int64_t Jsomos, int moi, int moj, int MS, double **oneElMatrixElementsptr, int *rows, int *cols);
|
||||||
|
|
||||||
|
/***********************
|
||||||
|
|
||||||
|
Determinant Tree utils
|
||||||
|
***********************/
|
||||||
|
|
||||||
|
|
||||||
|
void genDets(Tree *dettree,
|
||||||
|
Node **inode,
|
||||||
|
int isomo,
|
||||||
|
int izeros,
|
||||||
|
int icpl,
|
||||||
|
int NSOMOMax,
|
||||||
|
int MSmax);
|
||||||
|
void genDetsDriver(Tree *dettree, int NSOMO, int MS, int *Ndets);
|
||||||
|
|
||||||
|
void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF);
|
||||||
|
void getIthDetDriver(Tree *dettree, int NSOMOMax, int getaddr, int *vecBF);
|
||||||
|
void getDetlistDriver(Tree *dettree, int NSOMOMax, int *detlist);
|
||||||
|
void findAddofDet(Node *inode, int isomo, bool foundDet, int NSOMOMax, int *inpdet, int *addr);
|
||||||
|
void findAddofDetDriver(Tree *dettree, int NSOMOMax, int *inpdet, int *addr);
|
||||||
|
|
||||||
|
|
||||||
|
/************************/
|
||||||
|
|
||||||
|
void genDetBasis(Tree *dettree, int Isomo, int MS, int *ndets);
|
||||||
|
void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowvec);
|
||||||
|
void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *rows, int *cols);
|
||||||
|
|
||||||
|
// Misc utils
|
||||||
|
void int_to_bin_digit(int64_t in, int count, int* out);
|
||||||
|
void printRealMatrix(double *orthoMatrix, int rows, int cols);
|
||||||
|
void callBlasMatxMat(double *A, int rowA, int colA, double *B, int rowB, int colB, double *C, bool transA, bool transB);
|
||||||
|
void get_phase_cfg_to_qp_inpList(int *inpdet, int NSOMO, int *phaseout);
|
||||||
|
void get_phase_cfg_to_qp_inpInt(int inpdet, double *phaseout);
|
||||||
|
|
||||||
|
#endif
|
||||||
495
src/davidson/davidson_parallel_csf.irp.f
Normal file
495
src/davidson/davidson_parallel_csf.irp.f
Normal file
@ -0,0 +1,495 @@
|
|||||||
|
use bitmasks
|
||||||
|
use f77_zmq
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_csf_slave_inproc(i)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: i
|
||||||
|
|
||||||
|
call davidson_csf_run_slave(1,i)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_csf_slave_tcp(i)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: i
|
||||||
|
call davidson_csf_run_slave(0,i)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_csf_run_slave(thread,iproc)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Slave routine for Davidson's diagonalization.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer, intent(in) :: thread, iproc
|
||||||
|
|
||||||
|
integer :: worker_id, task_id, blockb
|
||||||
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_socket_push
|
||||||
|
|
||||||
|
integer, external :: connect_to_taskserver
|
||||||
|
integer :: doexit, send, receive
|
||||||
|
|
||||||
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
|
||||||
|
doexit = 0
|
||||||
|
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||||
|
doexit=1
|
||||||
|
endif
|
||||||
|
IRP_IF MPI
|
||||||
|
include 'mpif.h'
|
||||||
|
integer :: ierr
|
||||||
|
send = doexit
|
||||||
|
call MPI_AllReduce(send, receive, 1, MPI_INTEGER, MPI_SUM, MPI_COMM_WORLD, ierr)
|
||||||
|
if (ierr /= MPI_SUCCESS) then
|
||||||
|
doexit=1
|
||||||
|
endif
|
||||||
|
doexit = receive
|
||||||
|
IRP_ENDIF
|
||||||
|
if (doexit>0) then
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
zmq_socket_push = new_zmq_push_socket(thread)
|
||||||
|
|
||||||
|
call davidson_csf_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id)
|
||||||
|
|
||||||
|
integer, external :: disconnect_from_taskserver
|
||||||
|
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
|
||||||
|
call sleep(1)
|
||||||
|
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
|
||||||
|
print *, irp_here, ': disconnect failed'
|
||||||
|
continue
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
call end_zmq_push_socket(zmq_socket_push)
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_csf_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR),intent(in) :: zmq_socket_push
|
||||||
|
integer,intent(in) :: worker_id, N_st, sze
|
||||||
|
integer :: task_id
|
||||||
|
character*(512) :: msg
|
||||||
|
integer :: imin, imax, ishift, istep
|
||||||
|
|
||||||
|
integer, allocatable :: psi_det_read(:,:,:)
|
||||||
|
double precision, allocatable :: v_t(:,:), u_t(:,:)
|
||||||
|
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_t
|
||||||
|
|
||||||
|
! Get wave function (u_t)
|
||||||
|
! -----------------------
|
||||||
|
|
||||||
|
integer :: rc, ni, nj
|
||||||
|
integer*8 :: rc8
|
||||||
|
integer :: N_states_read, N_det_read, psi_det_size_read
|
||||||
|
integer :: N_det_selectors_read, N_det_generators_read
|
||||||
|
|
||||||
|
integer, external :: zmq_get_dvector
|
||||||
|
integer, external :: zmq_get_dmatrix
|
||||||
|
|
||||||
|
PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
|
||||||
|
PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
|
||||||
|
PROVIDE ref_bitmask_energy nproc
|
||||||
|
PROVIDE mpi_initialized
|
||||||
|
|
||||||
|
allocate(u_t(N_st,N_det))
|
||||||
|
|
||||||
|
! Warning : dimensions are modified for efficiency, It is OK since we get the
|
||||||
|
! full matrix
|
||||||
|
if (size(u_t,kind=8) < 8388608_8) then
|
||||||
|
ni = size(u_t)
|
||||||
|
nj = 1
|
||||||
|
else
|
||||||
|
ni = 8388608
|
||||||
|
nj = int(size(u_t,kind=8)/8388608_8,4) + 1
|
||||||
|
endif
|
||||||
|
|
||||||
|
do while (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1)
|
||||||
|
print *, 'mpi_rank, N_states_diag, N_det'
|
||||||
|
print *, mpi_rank, N_states_diag, N_det
|
||||||
|
stop 'u_t'
|
||||||
|
enddo
|
||||||
|
|
||||||
|
IRP_IF MPI
|
||||||
|
include 'mpif.h'
|
||||||
|
integer :: ierr
|
||||||
|
|
||||||
|
call broadcast_chunks_double(u_t,size(u_t,kind=8))
|
||||||
|
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
! Run tasks
|
||||||
|
! ---------
|
||||||
|
|
||||||
|
logical :: sending
|
||||||
|
sending=.False.
|
||||||
|
|
||||||
|
allocate(v_t(N_st,N_det))
|
||||||
|
do
|
||||||
|
integer, external :: get_task_from_taskserver
|
||||||
|
integer, external :: task_done_to_taskserver
|
||||||
|
if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
if(task_id == 0) exit
|
||||||
|
read (msg,*) imin, imax, ishift, istep
|
||||||
|
integer :: k
|
||||||
|
do k=imin,imax
|
||||||
|
v_t(:,k) = 0.d0
|
||||||
|
enddo
|
||||||
|
call H_u_0_nstates_openmp_work(v_t,u_t,N_st,N_det,imin,imax,ishift,istep)
|
||||||
|
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
|
||||||
|
print *, irp_here, 'Unable to send task_done'
|
||||||
|
endif
|
||||||
|
call davidson_push_results_async_recv(zmq_socket_push, sending)
|
||||||
|
call davidson_csf_push_results_async_send(zmq_socket_push, v_t, imin, imax, task_id, sending)
|
||||||
|
end do
|
||||||
|
deallocate(u_t,v_t)
|
||||||
|
call davidson_push_results_async_recv(zmq_socket_push, sending)
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_csf_push_results(zmq_socket_push, v_t, imin, imax, task_id)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Push the results of $H | U \rangle$ from a worker to the master.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
|
||||||
|
integer ,intent(in) :: task_id, imin, imax
|
||||||
|
double precision ,intent(in) :: v_t(N_states_diag,N_det)
|
||||||
|
integer :: rc, sz
|
||||||
|
integer*8 :: rc8
|
||||||
|
|
||||||
|
sz = (imax-imin+1)*N_states_diag
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_push_results failed to push task_id'
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_push_results failed to push imin'
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_push_results failed to push imax'
|
||||||
|
|
||||||
|
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
|
||||||
|
if(rc8 /= 8_8*sz) stop 'davidson_csf_push_results failed to push vt'
|
||||||
|
|
||||||
|
! Activate is zmq_socket_push is a REQ
|
||||||
|
IRP_IF ZMQ_PUSH
|
||||||
|
IRP_ELSE
|
||||||
|
character*(2) :: ok
|
||||||
|
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||||
|
if ((rc /= 2).and.(ok(1:2)/='ok')) then
|
||||||
|
print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)'
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
subroutine davidson_csf_push_results_async_send(zmq_socket_push, v_t, imin, imax, task_id,sending)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Push the results of $H | U \rangle$ from a worker to the master.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
|
||||||
|
integer ,intent(in) :: task_id, imin, imax
|
||||||
|
double precision ,intent(in) :: v_t(N_states_diag,N_det)
|
||||||
|
logical ,intent(inout) :: sending
|
||||||
|
integer :: rc, sz
|
||||||
|
integer*8 :: rc8
|
||||||
|
|
||||||
|
if (sending) then
|
||||||
|
print *, irp_here, ': sending=true'
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
sending = .True.
|
||||||
|
|
||||||
|
sz = (imax-imin+1)*N_states_diag
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_push_results failed to push task_id'
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_push_results failed to push imin'
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_push_results failed to push imax'
|
||||||
|
|
||||||
|
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
|
||||||
|
if(rc8 /= 8_8*sz) stop 'davidson_csf_push_results failed to push vt'
|
||||||
|
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_csf_pull_results(zmq_socket_pull, v_t, imin, imax, task_id)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Pull the results of $H | U \rangle$ on the master.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
|
||||||
|
integer ,intent(out) :: task_id, imin, imax
|
||||||
|
double precision ,intent(out) :: v_t(N_states_diag,N_det)
|
||||||
|
|
||||||
|
integer :: rc, sz
|
||||||
|
integer*8 :: rc8
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_pull_results failed to pull task_id'
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, imin, 4, 0)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_pull_results failed to pull imin'
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, imax, 4, 0)
|
||||||
|
if(rc /= 4) stop 'davidson_csf_pull_results failed to pull imax'
|
||||||
|
|
||||||
|
sz = (imax-imin+1)*N_states_diag
|
||||||
|
|
||||||
|
rc8 = f77_zmq_recv8( zmq_socket_pull, v_t(1,imin), 8_8*sz, 0)
|
||||||
|
if(rc8 /= 8*sz) stop 'davidson_csf_pull_results failed to pull v_t'
|
||||||
|
|
||||||
|
! Activate if zmq_socket_pull is a REP
|
||||||
|
IRP_IF ZMQ_PUSH
|
||||||
|
IRP_ELSE
|
||||||
|
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
|
||||||
|
if (rc /= 2) then
|
||||||
|
print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_csf_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, sze, N_st)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Routine collecting the results of the workers in Davidson's algorithm.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
integer, intent(in) :: sze, N_st
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
|
double precision ,intent(inout) :: v0(sze, N_st)
|
||||||
|
|
||||||
|
integer :: more, task_id, imin, imax
|
||||||
|
|
||||||
|
double precision, allocatable :: v_t(:,:)
|
||||||
|
logical :: sending
|
||||||
|
integer :: i,j
|
||||||
|
integer, external :: zmq_delete_task_async_send
|
||||||
|
integer, external :: zmq_delete_task_async_recv
|
||||||
|
|
||||||
|
allocate(v_t(N_st,N_det))
|
||||||
|
v0 = 0.d0
|
||||||
|
more = 1
|
||||||
|
sending = .False.
|
||||||
|
do while (more == 1)
|
||||||
|
call davidson_csf_pull_results(zmq_socket_pull, v_t, imin, imax, task_id)
|
||||||
|
if (zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending) == -1) then
|
||||||
|
stop 'davidson: Unable to delete task (send)'
|
||||||
|
endif
|
||||||
|
do j=1,N_st
|
||||||
|
do i=imin,imax
|
||||||
|
v0(i,j) = v0(i,j) + v_t(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
if (zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
|
||||||
|
stop 'davidson: Unable to delete task (recv)'
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
deallocate(v_t)
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
|
||||||
|
use omp_lib
|
||||||
|
use bitmasks
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes $v_0 = H | u_0\rangle$
|
||||||
|
!
|
||||||
|
! n : number of determinants
|
||||||
|
!
|
||||||
|
! H_jj : array of $\langle j | H | j \rangle$
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: N_st, sze
|
||||||
|
double precision, intent(out) :: v_0(sze,N_st)
|
||||||
|
double precision, intent(inout):: u_0(sze,N_st)
|
||||||
|
integer :: i,j,k
|
||||||
|
integer :: ithread
|
||||||
|
double precision, allocatable :: u_t(:,:)
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||||||
|
PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
|
||||||
|
PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
|
||||||
|
PROVIDE ref_bitmask_energy nproc
|
||||||
|
PROVIDE mpi_initialized
|
||||||
|
|
||||||
|
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson')
|
||||||
|
|
||||||
|
! integer :: N_states_diag_save
|
||||||
|
! N_states_diag_save = N_states_diag
|
||||||
|
! N_states_diag = N_st
|
||||||
|
if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then
|
||||||
|
stop 'Unable to put N_states_diag on ZMQ server'
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||||
|
stop 'Unable to put psi on ZMQ server'
|
||||||
|
endif
|
||||||
|
energy = 0.d0
|
||||||
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
|
||||||
|
stop 'Unable to put energy on ZMQ server'
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
! Create tasks
|
||||||
|
! ============
|
||||||
|
|
||||||
|
integer :: istep, imin, imax, ishift, ipos
|
||||||
|
integer, external :: add_task_to_taskserver
|
||||||
|
integer, parameter :: tasksize=20000
|
||||||
|
character*(100000) :: task
|
||||||
|
istep=1
|
||||||
|
ishift=0
|
||||||
|
imin=1
|
||||||
|
|
||||||
|
|
||||||
|
ipos=1
|
||||||
|
do imin=1,N_det,tasksize
|
||||||
|
imax = min(N_det,imin-1+tasksize)
|
||||||
|
if (imin==1) then
|
||||||
|
istep = 2
|
||||||
|
else
|
||||||
|
istep = 1
|
||||||
|
endif
|
||||||
|
do ishift=0,istep-1
|
||||||
|
write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
|
||||||
|
ipos = ipos+50
|
||||||
|
if (ipos > 100000-50) then
|
||||||
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||||
|
stop 'Unable to add task'
|
||||||
|
endif
|
||||||
|
ipos=1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (ipos > 1) then
|
||||||
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||||
|
stop 'Unable to add task'
|
||||||
|
endif
|
||||||
|
ipos=1
|
||||||
|
endif
|
||||||
|
|
||||||
|
allocate(u_t(N_st,N_det))
|
||||||
|
do k=1,N_st
|
||||||
|
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dtranspose( &
|
||||||
|
u_0, &
|
||||||
|
size(u_0, 1), &
|
||||||
|
u_t, &
|
||||||
|
size(u_t, 1), &
|
||||||
|
N_det, N_st)
|
||||||
|
|
||||||
|
|
||||||
|
ASSERT (N_st == N_states_diag)
|
||||||
|
ASSERT (sze >= N_det)
|
||||||
|
|
||||||
|
integer :: rc, ni, nj
|
||||||
|
integer*8 :: rc8
|
||||||
|
double precision :: energy(N_st)
|
||||||
|
|
||||||
|
integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag
|
||||||
|
integer, external :: zmq_put_dmatrix
|
||||||
|
|
||||||
|
if (size(u_t) < 8388608) then
|
||||||
|
ni = size(u_t)
|
||||||
|
nj = 1
|
||||||
|
else
|
||||||
|
ni = 8388608
|
||||||
|
nj = size(u_t)/8388608 + 1
|
||||||
|
endif
|
||||||
|
! Warning : dimensions are modified for efficiency, It is OK since we get the
|
||||||
|
! full matrix
|
||||||
|
if (zmq_put_dmatrix(zmq_to_qp_run_socket, 1, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then
|
||||||
|
stop 'Unable to put u_t on ZMQ server'
|
||||||
|
endif
|
||||||
|
|
||||||
|
deallocate(u_t)
|
||||||
|
|
||||||
|
integer, external :: zmq_set_running
|
||||||
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||||
|
print *, irp_here, ': Failed in zmq_set_running'
|
||||||
|
endif
|
||||||
|
|
||||||
|
call omp_set_max_active_levels(4)
|
||||||
|
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||||
|
ithread = omp_get_thread_num()
|
||||||
|
if (ithread == 0 ) then
|
||||||
|
call davidson_csf_collector(zmq_to_qp_run_socket, zmq_socket_pull, v_0, N_det, N_st)
|
||||||
|
else
|
||||||
|
call davidson_csf_slave_inproc(1)
|
||||||
|
endif
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'davidson')
|
||||||
|
|
||||||
|
!$OMP PARALLEL
|
||||||
|
!$OMP SINGLE
|
||||||
|
do k=1,N_st
|
||||||
|
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
|
||||||
|
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
|
!$OMP END TASK
|
||||||
|
!$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(k,N_det)
|
||||||
|
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||||
|
!$OMP END TASK
|
||||||
|
enddo
|
||||||
|
!$OMP END SINGLE
|
||||||
|
!$OMP TASKWAIT
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! N_states_diag = N_states_diag_save
|
||||||
|
! SOFT_TOUCH N_states_diag
|
||||||
|
end
|
||||||
|
|
||||||
582
src/davidson/diagonalization_hcsf_dressed.irp.f
Normal file
582
src/davidson/diagonalization_hcsf_dressed.irp.f
Normal file
@ -0,0 +1,582 @@
|
|||||||
|
subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Davidson diagonalization.
|
||||||
|
!
|
||||||
|
! dets_in : bitmasks corresponding to determinants
|
||||||
|
!
|
||||||
|
! u_in : guess coefficients on the various states. Overwritten
|
||||||
|
! on exit
|
||||||
|
!
|
||||||
|
! dim_in : leftmost dimension of u_in
|
||||||
|
!
|
||||||
|
! sze : Number of determinants
|
||||||
|
!
|
||||||
|
! N_st : Number of eigenstates
|
||||||
|
!
|
||||||
|
! Initial guess vectors are not necessarily orthonormal
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: dim_in, sze, sze_csf, N_st, N_st_diag, Nint
|
||||||
|
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
|
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
|
||||||
|
double precision, intent(out) :: energies(N_st_diag)
|
||||||
|
integer, intent(in) :: dressing_state
|
||||||
|
logical, intent(out) :: converged
|
||||||
|
double precision, allocatable :: H_jj(:)
|
||||||
|
|
||||||
|
double precision, external :: diag_H_mat_elem, diag_S_mat_elem
|
||||||
|
integer :: i,k
|
||||||
|
ASSERT (N_st > 0)
|
||||||
|
ASSERT (sze > 0)
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
PROVIDE mo_two_e_integrals_in_map
|
||||||
|
allocate(H_jj(sze))
|
||||||
|
|
||||||
|
H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP SHARED(sze,H_jj, dets_in,Nint) &
|
||||||
|
!$OMP PRIVATE(i)
|
||||||
|
!$OMP DO SCHEDULE(static)
|
||||||
|
do i=2,sze
|
||||||
|
H_jj(i) = diag_H_mat_elem(dets_in(1,1,i),Nint)
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
if (dressing_state > 0) then
|
||||||
|
do k=1,N_st
|
||||||
|
do i=1,sze
|
||||||
|
H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
call davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
|
||||||
|
deallocate(H_jj)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N_st,N_st_diag_in,Nint,dressing_state,converged)
|
||||||
|
use bitmasks
|
||||||
|
use mmap_module
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
|
!
|
||||||
|
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
|
!
|
||||||
|
! dets_in : bitmasks corresponding to determinants
|
||||||
|
!
|
||||||
|
! u_in : guess coefficients on the various states. Overwritten
|
||||||
|
! on exit
|
||||||
|
!
|
||||||
|
! dim_in : leftmost dimension of u_in
|
||||||
|
!
|
||||||
|
! sze : Number of determinants
|
||||||
|
!
|
||||||
|
! N_st : Number of eigenstates
|
||||||
|
!
|
||||||
|
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
|
||||||
|
!
|
||||||
|
! Initial guess vectors are not necessarily orthonormal
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: dim_in, sze, sze_csf, N_st, N_st_diag_in, Nint
|
||||||
|
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
|
||||||
|
double precision, intent(in) :: H_jj(sze)
|
||||||
|
integer, intent(in) :: dressing_state
|
||||||
|
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||||
|
double precision, intent(out) :: energies(N_st_diag_in)
|
||||||
|
|
||||||
|
integer :: iter, N_st_diag
|
||||||
|
integer :: i,j,k,l,m
|
||||||
|
logical, intent(inout) :: converged
|
||||||
|
|
||||||
|
double precision, external :: u_dot_v, u_dot_u
|
||||||
|
|
||||||
|
integer :: k_pairs, kl
|
||||||
|
|
||||||
|
integer :: iter2, itertot
|
||||||
|
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
|
||||||
|
double precision, allocatable :: s_tmp(:,:)
|
||||||
|
double precision :: diag_h_mat_elem
|
||||||
|
double precision, allocatable :: residual_norm(:)
|
||||||
|
character*(16384) :: write_buffer
|
||||||
|
double precision :: to_print(2,N_st)
|
||||||
|
double precision :: cpu, wall
|
||||||
|
integer :: shift, shift2, itermax, istate
|
||||||
|
double precision :: r1, r2, alpha
|
||||||
|
logical :: state_ok(N_st_diag_in*davidson_sze_max)
|
||||||
|
integer :: nproc_target
|
||||||
|
integer :: order(N_st_diag_in)
|
||||||
|
double precision :: cmax
|
||||||
|
double precision, allocatable :: U(:,:), U_csf(:,:), overlap(:,:)
|
||||||
|
double precision, pointer :: W(:,:), W_csf(:,:)
|
||||||
|
logical :: disk_based
|
||||||
|
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
|
||||||
|
|
||||||
|
include 'constants.include.F'
|
||||||
|
|
||||||
|
N_st_diag = N_st_diag_in
|
||||||
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, S_d, h, lambda
|
||||||
|
if (N_st_diag*3 > sze) then
|
||||||
|
print *, 'error in Davidson :'
|
||||||
|
print *, 'Increase n_det_max_full to ', N_st_diag*3
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
|
||||||
|
itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
|
||||||
|
itertot = 0
|
||||||
|
|
||||||
|
if (state_following) then
|
||||||
|
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
|
||||||
|
else
|
||||||
|
allocate(overlap(1,1)) ! avoid 'if' for deallocate
|
||||||
|
endif
|
||||||
|
overlap = 0.d0
|
||||||
|
|
||||||
|
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 threshold_davidson_from_pt2
|
||||||
|
|
||||||
|
call write_time(6)
|
||||||
|
write(6,'(A)') ''
|
||||||
|
write(6,'(A)') 'Davidson Diagonalization'
|
||||||
|
write(6,'(A)') '------------------------'
|
||||||
|
write(6,'(A)') ''
|
||||||
|
|
||||||
|
! Find max number of cores to fit in memory
|
||||||
|
! -----------------------------------------
|
||||||
|
|
||||||
|
nproc_target = nproc
|
||||||
|
double precision :: rss
|
||||||
|
integer :: maxab
|
||||||
|
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||||
|
|
||||||
|
m=1
|
||||||
|
disk_based = .False.
|
||||||
|
call resident_memory(rss)
|
||||||
|
do
|
||||||
|
r1 = 8.d0 * &! bytes
|
||||||
|
( dble(sze)*(N_st_diag*itermax) &! U
|
||||||
|
+ 1.0d0*dble(sze*m)*(N_st_diag*itermax) &! W
|
||||||
|
+ 3.0d0*(N_st_diag*itermax)**2 &! h,y,s_tmp
|
||||||
|
+ 1.d0*(N_st_diag*itermax) &! lambda
|
||||||
|
+ 1.d0*(N_st_diag) &! residual_norm
|
||||||
|
! In H_u_0_nstates_zmq
|
||||||
|
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on collector
|
||||||
|
+ 2.d0*(N_st_diag*N_det) &! u_t, v_t, on slave
|
||||||
|
+ 0.5d0*maxab &! idx0 in H_u_0_nstates_openmp_work_*
|
||||||
|
+ nproc_target * &! In OMP section
|
||||||
|
( 1.d0*(N_int*maxab) &! buffer
|
||||||
|
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
|
||||||
|
) / 1024.d0**3
|
||||||
|
|
||||||
|
if (nproc_target == 0) then
|
||||||
|
call check_mem(r1,irp_here)
|
||||||
|
nproc_target = 1
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (r1+rss < qp_max_mem) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (itermax > 4) then
|
||||||
|
itermax = itermax - 1
|
||||||
|
else if (m==1.and.disk_based_davidson) then
|
||||||
|
m=0
|
||||||
|
disk_based = .True.
|
||||||
|
itermax = 6
|
||||||
|
else
|
||||||
|
nproc_target = nproc_target - 1
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
nthreads_davidson = nproc_target
|
||||||
|
TOUCH nthreads_davidson
|
||||||
|
call write_int(6,N_st,'Number of states')
|
||||||
|
call write_int(6,N_st_diag,'Number of states in diagonalization')
|
||||||
|
call write_int(6,sze,'Number of determinants')
|
||||||
|
call write_int(6,nproc_target,'Number of threads for diagonalization')
|
||||||
|
call write_double(6, r1, 'Memory(Gb)')
|
||||||
|
if (disk_based) then
|
||||||
|
print *, 'Using swap space to reduce RAM'
|
||||||
|
endif
|
||||||
|
|
||||||
|
!---------------
|
||||||
|
|
||||||
|
write(6,'(A)') ''
|
||||||
|
write_buffer = '====='
|
||||||
|
do i=1,N_st
|
||||||
|
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||||
|
enddo
|
||||||
|
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||||
|
write_buffer = 'Iter'
|
||||||
|
do i=1,N_st
|
||||||
|
write_buffer = trim(write_buffer)//' Energy Residual '
|
||||||
|
enddo
|
||||||
|
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||||
|
write_buffer = '====='
|
||||||
|
do i=1,N_st
|
||||||
|
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||||
|
enddo
|
||||||
|
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||||
|
|
||||||
|
|
||||||
|
if (disk_based) then
|
||||||
|
! Create memory-mapped files for W and S
|
||||||
|
type(c_ptr) :: ptr_w, ptr_s
|
||||||
|
integer :: fd_s, fd_w
|
||||||
|
call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||||
|
8, fd_w, .False., ptr_w)
|
||||||
|
call c_f_pointer(ptr_w, W_csf, (/sze_csf,N_st_diag*itermax/))
|
||||||
|
else
|
||||||
|
allocate(W(sze,N_st_diag),W_csf(sze_csf,N_st_diag*itermax),)
|
||||||
|
endif
|
||||||
|
|
||||||
|
allocate( &
|
||||||
|
! Large
|
||||||
|
U(sze,N_st_diag), &
|
||||||
|
U_csf(sze_csf,N_st_diag*itermax), &
|
||||||
|
|
||||||
|
! Small
|
||||||
|
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
||||||
|
residual_norm(N_st_diag), &
|
||||||
|
lambda(N_st_diag*itermax))
|
||||||
|
|
||||||
|
h = 0.d0
|
||||||
|
U = 0.d0
|
||||||
|
y = 0.d0
|
||||||
|
s_tmp = 0.d0
|
||||||
|
|
||||||
|
|
||||||
|
ASSERT (N_st > 0)
|
||||||
|
ASSERT (N_st_diag >= N_st)
|
||||||
|
ASSERT (sze > 0)
|
||||||
|
ASSERT (Nint > 0)
|
||||||
|
ASSERT (Nint == N_int)
|
||||||
|
|
||||||
|
! Davidson iterations
|
||||||
|
! ===================
|
||||||
|
|
||||||
|
converged = .False.
|
||||||
|
|
||||||
|
do k=N_st+1,N_st_diag
|
||||||
|
do i=1,sze
|
||||||
|
call random_number(r1)
|
||||||
|
call random_number(r2)
|
||||||
|
r1 = dsqrt(-2.d0*dlog(r1))
|
||||||
|
r2 = dtwo_pi*r2
|
||||||
|
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
|
||||||
|
enddo
|
||||||
|
u_in(k,k) = u_in(k,k) + 10.d0
|
||||||
|
enddo
|
||||||
|
do k=1,N_st_diag
|
||||||
|
call normalize(u_in(1,k),sze)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do k=1,N_st_diag
|
||||||
|
do i=1,sze
|
||||||
|
U(i,k) = u_in(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Make random verctors eigenstates of S2
|
||||||
|
call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
|
||||||
|
call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
|
||||||
|
|
||||||
|
do while (.not.converged)
|
||||||
|
itertot = itertot+1
|
||||||
|
if (itertot == 8) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
do iter=1,itermax-1
|
||||||
|
|
||||||
|
shift = N_st_diag*(iter-1)
|
||||||
|
shift2 = N_st_diag*iter
|
||||||
|
|
||||||
|
if ((iter > 1).or.(itertot == 1)) then
|
||||||
|
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||||
|
! -----------------------------------
|
||||||
|
|
||||||
|
if (disk_based) then
|
||||||
|
call ortho_qr_unblocked(U_csf,size(U_csf,1),sze_csf,shift2)
|
||||||
|
call ortho_qr_unblocked(U_csf,size(U_csf,1),sze_csf,shift2)
|
||||||
|
else
|
||||||
|
call ortho_qr(U_csf,size(U_csf,1),sze_csf,shift2)
|
||||||
|
call ortho_qr(U_csf,size(U_csf,1),sze_csf,shift2)
|
||||||
|
endif
|
||||||
|
|
||||||
|
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
|
||||||
|
if ((sze > 100000).and.distributed_davidson) then
|
||||||
|
call H_u_0_nstates_zmq (W,U,N_st_diag,sze)
|
||||||
|
else
|
||||||
|
call H_u_0_nstates_openmp(W,U,N_st_diag,sze)
|
||||||
|
endif
|
||||||
|
else
|
||||||
|
! Already computed in update below
|
||||||
|
continue
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (dressing_state > 0) then
|
||||||
|
|
||||||
|
if (N_st == 1) then
|
||||||
|
|
||||||
|
l = dressed_column_idx(1)
|
||||||
|
double precision :: f
|
||||||
|
f = 1.0d0/psi_coef(l,1)
|
||||||
|
do istate=1,N_st_diag
|
||||||
|
do i=1,sze
|
||||||
|
W(i,istate) += dressing_column_h(i,1) *f * U(l,istate)
|
||||||
|
W(l,istate) += dressing_column_h(i,1) *f * U(i,istate)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
|
||||||
|
psi_coef, size(psi_coef,1), &
|
||||||
|
U(1,1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
|
||||||
|
call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
|
||||||
|
dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), &
|
||||||
|
1.d0, W(1,1), size(W,1))
|
||||||
|
|
||||||
|
|
||||||
|
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
|
||||||
|
dressing_column_h, size(dressing_column_h,1), &
|
||||||
|
U(1,1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
|
||||||
|
call dgemm('N','N', sze, N_st_diag, N_st, 1.0d0, &
|
||||||
|
psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
|
||||||
|
1.d0, W(1,1), size(W,1))
|
||||||
|
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
|
||||||
|
call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
|
||||||
|
|
||||||
|
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||||
|
! -------------------------------------------
|
||||||
|
|
||||||
|
call dgemm('T','N', shift2, shift2, sze_csf, &
|
||||||
|
1.d0, U_csf, size(U_csf,1), W_csf, size(W_csf,1), &
|
||||||
|
0.d0, h, size(h,1))
|
||||||
|
|
||||||
|
! Diagonalize h
|
||||||
|
! ---------------
|
||||||
|
|
||||||
|
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||||
|
|
||||||
|
! Compute Energy for each eigenvector
|
||||||
|
! -----------------------------------
|
||||||
|
|
||||||
|
call dgemm('N','N',shift2,shift2,shift2, &
|
||||||
|
1.d0, h, size(h,1), y, size(y,1), &
|
||||||
|
0.d0, s_tmp, size(s_tmp,1))
|
||||||
|
|
||||||
|
call dgemm('T','N',shift2,shift2,shift2, &
|
||||||
|
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
|
||||||
|
0.d0, h, size(h,1))
|
||||||
|
|
||||||
|
do k=1,shift2
|
||||||
|
lambda(k) = h(k,k)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (state_following) then
|
||||||
|
|
||||||
|
overlap = -1.d0
|
||||||
|
do k=1,shift2
|
||||||
|
do i=1,shift2
|
||||||
|
overlap(k,i) = dabs(y(k,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do k=1,N_st
|
||||||
|
cmax = -1.d0
|
||||||
|
do i=1,N_st
|
||||||
|
if (overlap(i,k) > cmax) then
|
||||||
|
cmax = overlap(i,k)
|
||||||
|
order(k) = i
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
do i=1,N_st_diag
|
||||||
|
overlap(order(k),i) = -1.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
overlap = y
|
||||||
|
do k=1,N_st
|
||||||
|
l = order(k)
|
||||||
|
if (k /= l) then
|
||||||
|
y(1:shift2,k) = overlap(1:shift2,l)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
do k=1,N_st
|
||||||
|
overlap(k,1) = lambda(k)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
! Express eigenvectors of h in the csf basis
|
||||||
|
! ------------------------------------------
|
||||||
|
|
||||||
|
call dgemm('N','N', sze_csf, N_st_diag, shift2, &
|
||||||
|
1.d0, U_csf, size(U_csf,1), y, size(y,1), 0.d0, U_csf(1,shift2+1), size(U_csf,1))
|
||||||
|
call dgemm('N','N', sze_csf, N_st_diag, shift2, &
|
||||||
|
1.d0, W_csf, size(W_csf,1), y, size(y,1), 0.d0, W_csf(1,shift2+1), size(W_csf,1))
|
||||||
|
|
||||||
|
! Compute residual vector and davidson step
|
||||||
|
! -----------------------------------------
|
||||||
|
|
||||||
|
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift2+1),U)
|
||||||
|
call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift2+1),W)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||||
|
do k=1,N_st_diag
|
||||||
|
do i=1,sze
|
||||||
|
! U_csf(i,shift2+k) = &
|
||||||
|
! (lambda(k) * U_csf(i,shift2+k) - W_csf(i,shift2+k) ) &
|
||||||
|
! /max(H_jj_csf(i) - lambda (k),1.d-2)
|
||||||
|
U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
|
||||||
|
/max(H_jj(i) - lambda (k),1.d-2)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
do k=1,N_st
|
||||||
|
residual_norm(k) = u_dot_u(U(1,k),sze)
|
||||||
|
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||||
|
to_print(2,k) = residual_norm(k)
|
||||||
|
enddo
|
||||||
|
call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift2+1))
|
||||||
|
|
||||||
|
if ((itertot>1).and.(iter == 1)) then
|
||||||
|
!don't print
|
||||||
|
continue
|
||||||
|
else
|
||||||
|
write(*,'(1X,I3,1X,100(1X,F16.10,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Check convergence
|
||||||
|
if (iter > 1) then
|
||||||
|
if (threshold_davidson_from_pt2) then
|
||||||
|
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
|
||||||
|
else
|
||||||
|
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
|
||||||
|
do k=1,N_st
|
||||||
|
if (residual_norm(k) > 1.d8) then
|
||||||
|
print *, 'Davidson failed'
|
||||||
|
stop -1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
if (converged) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
logical, external :: qp_stop
|
||||||
|
if (qp_stop()) then
|
||||||
|
converged = .True.
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Re-contract U and update W
|
||||||
|
! --------------------------------
|
||||||
|
|
||||||
|
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
|
||||||
|
W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||||
|
do k=1,N_st_diag
|
||||||
|
do i=1,sze_csf
|
||||||
|
W_csf(i,k) = u_in(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, &
|
||||||
|
U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||||
|
|
||||||
|
do k=1,N_st_diag
|
||||||
|
do i=1,sze_csf
|
||||||
|
U_csf(i,k) = u_in(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (disk_based) then
|
||||||
|
call ortho_qr_unblocked(U_csf,size(U_csf,1),sze_csf,N_st_diag)
|
||||||
|
call ortho_qr_unblocked(U_csf,size(U_csf,1),sze_csf,N_st_diag)
|
||||||
|
else
|
||||||
|
call ortho_qr(U_csf,size(U_csf,1),sze_csf,N_st_diag)
|
||||||
|
call ortho_qr(U_csf,size(U_csf,1),sze_csf,N_st_diag)
|
||||||
|
endif
|
||||||
|
|
||||||
|
call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
|
||||||
|
|
||||||
|
! Adjust the phase
|
||||||
|
do j=1,N_st_diag
|
||||||
|
! Find first non-zero
|
||||||
|
k=1
|
||||||
|
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||||
|
k = k+1
|
||||||
|
enddo
|
||||||
|
! Check sign
|
||||||
|
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||||
|
do i=1,sze
|
||||||
|
W(i,j) = -W(i,j)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
call nullify_small_elements(sze,N_st_diag,U,size(U,1),threshold_davidson_pt2)
|
||||||
|
do k=1,N_st_diag
|
||||||
|
do i=1,sze
|
||||||
|
u_in(i,k) = U(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do k=1,N_st_diag
|
||||||
|
energies(k) = lambda(k)
|
||||||
|
enddo
|
||||||
|
write_buffer = '======'
|
||||||
|
do i=1,N_st
|
||||||
|
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||||
|
enddo
|
||||||
|
write(6,'(A)') trim(write_buffer)
|
||||||
|
write(6,'(A)') ''
|
||||||
|
call write_time(6)
|
||||||
|
|
||||||
|
if (disk_based)then
|
||||||
|
! Remove temp files
|
||||||
|
integer, external :: getUnitAndOpen
|
||||||
|
call munmap( (/int(sze,8),int(N_st_diag*itermax,8)/), 8, fd_w, ptr_w )
|
||||||
|
fd_w = getUnitAndOpen(trim(ezfio_work_dir)//'davidson_w','r')
|
||||||
|
close(fd_w,status='delete')
|
||||||
|
else
|
||||||
|
deallocate(W, W_csf)
|
||||||
|
endif
|
||||||
|
|
||||||
|
deallocate ( &
|
||||||
|
residual_norm, &
|
||||||
|
U, U_csf, overlap, &
|
||||||
|
h, y, s_tmp, &
|
||||||
|
lambda &
|
||||||
|
)
|
||||||
|
FREE nthreads_davidson
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -58,9 +58,9 @@ END_PROVIDER
|
|||||||
if (diag_algorithm == "Davidson") then
|
if (diag_algorithm == "Davidson") then
|
||||||
|
|
||||||
if (s2_eig.and.only_expected_s2) then
|
if (s2_eig.and.only_expected_s2) then
|
||||||
call davidson_diag_H(psi_det,CI_eigenvectors, &
|
call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
|
||||||
size(CI_eigenvectors,1),CI_electronic_energy, &
|
size(CI_eigenvectors,1),CI_electronic_energy, &
|
||||||
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
|
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
|
||||||
else
|
else
|
||||||
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
|
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
|
||||||
size(CI_eigenvectors,1),CI_electronic_energy, &
|
size(CI_eigenvectors,1),CI_electronic_energy, &
|
||||||
@ -85,9 +85,9 @@ END_PROVIDER
|
|||||||
CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
|
CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
|
||||||
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
|
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
|
||||||
|
|
||||||
call davidson_diag_H(psi_det,CI_eigenvectors_tmp, &
|
call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
|
||||||
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
|
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
|
||||||
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
|
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
|
||||||
|
|
||||||
CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
|
CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
|
||||||
CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
|
CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user