mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 06:02:26 +02:00
f2b81c8f97
added option to turn this on or off determinants/backup_determinants_dir (default True) tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar gzip doesn't save any significant space (the large parts are already gzipped) saves one backup per nstate,ndet pair
354 lines
11 KiB
Fortran
354 lines
11 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ complex*16, psi_coef_complex, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
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! is empty.
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END_DOC
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integer :: i,k, N_int2
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logical :: exists
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character*(64) :: label
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PROVIDE read_wf N_det mo_label ezfio_filename
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psi_coef_complex = (0.d0,0.d0)
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do i=1,min(N_states,psi_det_size)
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psi_coef_complex(i,i) = (1.d0,0.d0)
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enddo
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if (mpi_master) then
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if (read_wf) then
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call ezfio_has_determinants_psi_coef_complex(exists)
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if (exists) then
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call ezfio_has_determinants_mo_label(exists)
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if (exists) then
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call ezfio_get_determinants_mo_label(label)
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exists = (label == mo_label)
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endif
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endif
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if (exists) then
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complex*16, allocatable :: psi_coef_read(:,:)
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allocate (psi_coef_read(N_det,N_states))
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print *, 'Read psi_coef_complex', N_det, N_states
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call ezfio_get_determinants_psi_coef_complex(psi_coef_read)
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do k=1,N_states
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do i=1,N_det
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psi_coef_complex(i,k) = psi_coef_read(i,k)
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enddo
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enddo
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deallocate(psi_coef_read)
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endif
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( psi_coef_complex, size(psi_coef_complex), MPI_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read psi_coef_complex with MPI'
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endif
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IRP_ENDIF
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END_PROVIDER
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!==============================================================================!
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! !
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! Sorting providers !
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! !
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!==============================================================================!
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BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
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implicit none
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integer :: i,j,k
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do i=1,N_det
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j=psi_det_sorted_order(i)
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do k=1,N_states
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psi_coef_sorted_complex(j,k) = psi_coef_complex(i,k)
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enddo
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enddo
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psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
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END_PROVIDER
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!!TODO: implement for complex (new psi_det_sorted? reuse? combine complex provider with real?)
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! BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_complex, (N_int,2,psi_det_size) ]
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!&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
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!&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_complex, (psi_det_size) ]
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!&BEGIN_PROVIDER [ integer, psi_det_sorted_order_complex, (psi_det_size) ]
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! implicit none
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! BEGIN_DOC
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! ! Wave function sorted by determinants contribution to the norm (state-averaged)
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! !
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! ! psi_det_sorted_order(i) -> k : index in psi_det
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! END_DOC
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! integer :: i,j,k
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! integer, allocatable :: iorder(:)
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! allocate ( iorder(N_det) )
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! do i=1,N_det
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! psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib(i)
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! iorder(i) = i
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! enddo
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! call dsort(psi_average_norm_contrib_sorted_complex,iorder,N_det)
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! do i=1,N_det
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! do j=1,N_int
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! psi_det_sorted_complex(j,1,i) = psi_det(j,1,iorder(i))
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! psi_det_sorted_complex(j,2,i) = psi_det(j,2,iorder(i))
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! enddo
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! do k=1,N_states
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! psi_coef_sorted_complex(i,k) = psi_coef_complex(iorder(i),k)
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! enddo
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! psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib_sorted_complex(i)
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! enddo
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! do i=1,N_det
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! psi_det_sorted_order_complex(iorder(i)) = i
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! enddo
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!
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! psi_det_sorted_complex(:,:,N_det+1:psi_det_size) = 0_bit_kind
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! psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
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! psi_average_norm_contrib_sorted_complex(N_det+1:psi_det_size) = 0.d0
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! psi_det_sorted_order_complex(N_det+1:psi_det_size) = 0
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!
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! deallocate(iorder)
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!
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!END_PROVIDER
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BEGIN_PROVIDER [ complex*16, psi_coef_sorted_bit_complex, (psi_det_size,N_states) ]
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implicit none
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integer :: i,k
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do i=1,N_det
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do k=1,N_states
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psi_coef_sorted_bit_complex(i,k) = psi_coef_complex(psi_det_sorted_bit_order(i),k)
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enddo
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enddo
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END_PROVIDER
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subroutine sort_dets_by_det_search_key_complex(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)
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use bitmasks
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implicit none
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integer, intent(in) :: Ndet, N_st, sze
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integer(bit_kind), intent(in) :: det_in (N_int,2,sze)
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complex*16 , intent(in) :: coef_in(sze,N_st)
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integer(bit_kind), intent(out) :: det_out (N_int,2,sze)
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complex*16 , intent(out) :: coef_out(sze,N_st)
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BEGIN_DOC
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! Determinants are sorted according to their :c:func:`det_search_key`.
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! Useful to accelerate the search of a random determinant in the wave
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! function.
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!
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! /!\ The first dimension of coef_out and coef_in need to be psi_det_size
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!
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END_DOC
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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integer*8, allocatable :: bit_tmp(:)
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integer*8, external :: det_search_key
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allocate ( iorder(Ndet), bit_tmp(Ndet) )
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do i=1,Ndet
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iorder(i) = i
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!$DIR FORCEINLINE
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bit_tmp(i) = det_search_key(det_in(1,1,i),N_int)
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enddo
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call i8sort(bit_tmp,iorder,Ndet)
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!DIR$ IVDEP
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do i=1,Ndet
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do j=1,N_int
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det_out(j,1,i) = det_in(j,1,iorder(i))
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det_out(j,2,i) = det_in(j,2,iorder(i))
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enddo
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do k=1,N_st
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coef_out(i,k) = coef_in(iorder(i),k)
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enddo
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enddo
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deallocate(iorder, bit_tmp)
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end
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!==============================================================================!
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! !
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! Read/write routines !
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! !
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!==============================================================================!
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subroutine save_wavefunction_general_complex(ndet,nstates,psidet,dim_psicoef,psicoef)
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implicit none
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BEGIN_DOC
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! Save the wave function into the |EZFIO| file
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END_DOC
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use bitmasks
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include 'constants.include.F'
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integer, intent(in) :: ndet,nstates,dim_psicoef
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integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
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complex*16, intent(in) :: psicoef(dim_psicoef,nstates)
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integer*8, allocatable :: psi_det_save(:,:,:)
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complex*16, allocatable :: psi_coef_save(:,:)
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double precision :: accu_norm
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integer :: i,j,k, ndet_qp_edit
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if (mpi_master) then
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if (backup_determinants_dir) then
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call system('$QP_ROOT/scripts/save_current_dets.sh '//trim(ezfio_filename))
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endif
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ndet_qp_edit = min(ndet,N_det_qp_edit)
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call ezfio_set_determinants_N_int(N_int)
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call ezfio_set_determinants_bit_kind(bit_kind)
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call ezfio_set_determinants_N_det(ndet)
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call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
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call ezfio_set_determinants_n_states(nstates)
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call ezfio_set_determinants_mo_label(mo_label)
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allocate (psi_det_save(N_int,2,ndet))
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do i=1,ndet
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do j=1,2
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do k=1,N_int
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psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
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enddo
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enddo
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enddo
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call ezfio_set_determinants_psi_det(psi_det_save)
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call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
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deallocate (psi_det_save)
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allocate (psi_coef_save(ndet,nstates))
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do k=1,nstates
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do i=1,ndet
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psi_coef_save(i,k) = psicoef(i,k)
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enddo
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call normalize_complex(psi_coef_save(1,k),ndet)
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enddo
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call ezfio_set_determinants_psi_coef_complex(psi_coef_save)
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deallocate (psi_coef_save)
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allocate (psi_coef_save(ndet_qp_edit,nstates))
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do k=1,nstates
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do i=1,ndet_qp_edit
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psi_coef_save(i,k) = psicoef(i,k)
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enddo
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call normalize_complex(psi_coef_save(1,k),ndet_qp_edit)
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enddo
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call ezfio_set_determinants_psi_coef_complex_qp_edit(psi_coef_save)
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deallocate (psi_coef_save)
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call write_int(6,ndet,'Saved determinants')
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endif
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end
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subroutine save_wavefunction_specified_complex(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
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implicit none
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BEGIN_DOC
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! Save the wave function into the |EZFIO| file
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END_DOC
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use bitmasks
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integer, intent(in) :: ndet,nstates
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integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
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complex*16, intent(in) :: psicoef(ndet,nstates)
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integer, intent(in) :: index_det_save(ndet)
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integer, intent(in) :: ndetsave
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integer*8, allocatable :: psi_det_save(:,:,:)
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complex*16, allocatable :: psi_coef_save(:,:)
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integer*8 :: det_8(100)
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integer(bit_kind) :: det_bk((100*8)/bit_kind)
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integer :: N_int2
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equivalence (det_8, det_bk)
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integer :: i,j,k, ndet_qp_edit
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if (mpi_master) then
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ndet_qp_edit = min(ndetsave,N_det_qp_edit)
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call ezfio_set_determinants_N_int(N_int)
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call ezfio_set_determinants_bit_kind(bit_kind)
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call ezfio_set_determinants_N_det(ndetsave)
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call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
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call ezfio_set_determinants_n_states(nstates)
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call ezfio_set_determinants_mo_label(mo_label)
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N_int2 = (N_int*bit_kind)/8
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allocate (psi_det_save(N_int2,2,ndetsave))
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do i=1,ndetsave
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do k=1,N_int
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det_bk(k) = psidet(k,1,index_det_save(i))
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enddo
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do k=1,N_int2
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psi_det_save(k,1,i) = det_8(k)
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enddo
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do k=1,N_int
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det_bk(k) = psidet(k,2,index_det_save(i))
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enddo
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do k=1,N_int2
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psi_det_save(k,2,i) = det_8(k)
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enddo
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enddo
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call ezfio_set_determinants_psi_det(psi_det_save)
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call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
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deallocate (psi_det_save)
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allocate (psi_coef_save(ndetsave,nstates))
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double precision :: accu_norm(nstates)
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accu_norm = 0.d0
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do k=1,nstates
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do i=1,ndetsave
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accu_norm(k) = accu_norm(k) + cdabs(psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k))
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psi_coef_save(i,k) = psicoef(index_det_save(i),k)
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enddo
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enddo
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do k = 1, nstates
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accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
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enddo
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do k=1,nstates
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do i=1,ndetsave
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psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
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enddo
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enddo
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call ezfio_set_determinants_psi_coef_complex(psi_coef_save)
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deallocate (psi_coef_save)
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allocate (psi_coef_save(ndet_qp_edit,nstates))
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accu_norm = 0.d0
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do k=1,nstates
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do i=1,ndet_qp_edit
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accu_norm(k) = accu_norm(k) + cdabs(psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k))
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psi_coef_save(i,k) = psicoef(index_det_save(i),k)
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enddo
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enddo
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do k = 1, nstates
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accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
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enddo
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do k=1,nstates
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do i=1,ndet_qp_edit
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psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
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enddo
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enddo
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!TODO: should this be psi_coef_complex_qp_edit?
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call ezfio_set_determinants_psi_coef_complex(psi_coef_save)
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deallocate (psi_coef_save)
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call write_int(6,ndet,'Saved determinants')
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endif
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end
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