708 lines
18 KiB
Fortran
708 lines
18 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_det ]
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implicit none
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BEGIN_DOC
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! Number of determinants in the wave function
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END_DOC
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logical :: exists
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character*64 :: label
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PROVIDE ezfio_filename
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PROVIDE nproc
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if (read_wf) then
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call ezfio_has_determinants_n_det(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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call ezfio_get_determinants_n_det(N_det)
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else
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N_det = 1
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endif
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else
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N_det = 1
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endif
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call write_int(output_determinants,N_det,'Number of determinants')
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ASSERT (N_det > 0)
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END_PROVIDER
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BEGIN_PROVIDER [integer, max_degree_exc]
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implicit none
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integer :: i,degree
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max_degree_exc = 0
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BEGIN_DOC
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! Maximum degree of excitation in the wf
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END_DOC
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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if(degree.gt.max_degree_exc)then
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max_degree_exc= degree
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, psi_det_size ]
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implicit none
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BEGIN_DOC
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! Size of the psi_det/psi_coef arrays
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END_DOC
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PROVIDE ezfio_filename
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logical :: exists
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call ezfio_has_determinants_n_det(exists)
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if (exists) then
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call ezfio_get_determinants_n_det(psi_det_size)
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else
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psi_det_size = 1
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endif
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psi_det_size = max(psi_det_size,100000)
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call write_int(output_determinants,psi_det_size,'Dimension of the psi arrays')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! The wave function determinants. 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
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logical :: exists
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character*64 :: label
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if (read_wf) then
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call ezfio_has_determinants_N_int(exists)
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if (exists) then
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call ezfio_has_determinants_bit_kind(exists)
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if (exists) then
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call ezfio_has_determinants_N_det(exists)
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if (exists) then
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call ezfio_has_determinants_N_states(exists)
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if (exists) then
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call ezfio_has_determinants_psi_det(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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endif
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endif
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endif
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endif
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if (exists) then
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call read_dets(psi_det,N_int,N_det)
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else
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psi_det = 0_bit_kind
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do i=1,N_int
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psi_det(i,1,1) = HF_bitmask(i,1)
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psi_det(i,2,1) = HF_bitmask(i,2)
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enddo
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endif
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else
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psi_det = 0_bit_kind
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do i=1,N_int
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psi_det(i,1,1) = HF_bitmask(i,1)
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psi_det(i,2,1) = HF_bitmask(i,2)
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ integer, N_occ_pattern ]
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implicit none
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BEGIN_DOC
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! array of the occ_pattern present in the wf
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! psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
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! psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
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END_DOC
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integer :: i,j,k
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! create
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do i = 1, N_det
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do k = 1, N_int
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psi_occ_pattern(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
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psi_occ_pattern(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
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enddo
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enddo
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! Sort
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integer, allocatable :: iorder(:)
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integer*8, allocatable :: bit_tmp(:)
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integer*8, external :: occ_pattern_search_key
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integer(bit_kind), allocatable :: tmp_array(:,:,:)
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logical,allocatable :: duplicate(:)
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allocate ( iorder(N_det), duplicate(N_det), bit_tmp(N_det), tmp_array(N_int,2,psi_det_size) )
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do i=1,N_det
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iorder(i) = i
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!$DIR FORCEINLINE
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bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int)
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enddo
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call i8sort(bit_tmp,iorder,N_det)
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!DIR$ IVDEP
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do i=1,N_det
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do k=1,N_int
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tmp_array(k,1,i) = psi_occ_pattern(k,1,iorder(i))
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tmp_array(k,2,i) = psi_occ_pattern(k,2,iorder(i))
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enddo
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duplicate(i) = .False.
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enddo
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i=1
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integer (bit_kind) :: occ_pattern_tmp
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do i=1,N_det
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duplicate(i) = .False.
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enddo
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do i=1,N_det-1
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if (duplicate(i)) then
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cycle
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endif
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j = i+1
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do while (bit_tmp(j)==bit_tmp(i))
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if (duplicate(j)) then
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j+=1
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cycle
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endif
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duplicate(j) = .True.
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do k=1,N_int
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if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) &
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.or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
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duplicate(j) = .False.
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exit
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endif
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enddo
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j+=1
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if (j>N_det) then
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exit
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endif
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enddo
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enddo
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N_occ_pattern=0
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do i=1,N_det
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if (duplicate(i)) then
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cycle
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endif
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N_occ_pattern += 1
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do k=1,N_int
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psi_occ_pattern(k,1,N_occ_pattern) = tmp_array(k,1,i)
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psi_occ_pattern(k,2,N_occ_pattern) = tmp_array(k,2,i)
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enddo
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enddo
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deallocate(iorder,duplicate,bit_tmp,tmp_array)
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! !TODO DEBUG
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! integer :: s
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! do i=1,N_occ_pattern
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! do j=i+1,N_occ_pattern
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! s = 0
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! do k=1,N_int
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! if((psi_occ_pattern(k,1,j) /= psi_occ_pattern(k,1,i)).or. &
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! (psi_occ_pattern(k,2,j) /= psi_occ_pattern(k,2,i))) then
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! s=1
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! exit
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! endif
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! enddo
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! if ( s == 0 ) then
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! print *, 'Error : occ ', j, 'already in wf'
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! call debug_det(psi_occ_pattern(1,1,j),N_int)
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! stop
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! endif
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! enddo
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! enddo
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! !TODO DEBUG
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
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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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double precision, allocatable :: psi_coef_read(:,:)
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character*(64) :: label
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psi_coef = 0.d0
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do i=1,N_states_diag
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psi_coef(i,i) = 1.d0
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enddo
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if (read_wf) then
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call ezfio_has_determinants_psi_coef(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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allocate (psi_coef_read(N_det,N_states))
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call ezfio_get_determinants_psi_coef(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(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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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
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implicit none
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BEGIN_DOC
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! Contribution of determinants to the state-averaged density
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END_DOC
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integer :: i,j,k
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double precision :: f
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f = 1.d0/dble(N_states)
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do i=1,N_det
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psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*f
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enddo
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do k=2,N_states
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do i=1,N_det
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psi_average_norm_contrib(i) = psi_average_norm_contrib(i) + &
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psi_coef(i,k)*psi_coef(i,k)*f
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enddo
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enddo
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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 [ integer(bit_kind), psi_det_sorted, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (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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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(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,iorder,N_det)
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!DIR$ IVDEP
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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(j,1,i) = psi_det(j,1,iorder(i))
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psi_det_sorted(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(i,k) = psi_coef(iorder(i),k)
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enddo
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psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib_sorted(i)
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enddo
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deallocate(iorder)
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|psi> for perturbation.
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! They are sorted by determinants interpreted as integers. Useful
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! to accelerate the search of a random determinant in the wave
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! function.
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END_DOC
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call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, &
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psi_det_sorted_bit, psi_coef_sorted_bit)
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END_PROVIDER
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subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out)
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use bitmasks
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implicit none
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integer, intent(in) :: Ndet
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integer(bit_kind), intent(in) :: det_in (N_int,2,psi_det_size)
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double precision , intent(in) :: coef_in(psi_det_size,N_states)
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integer(bit_kind), intent(out) :: det_out (N_int,2,psi_det_size)
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double precision , intent(out) :: coef_out(psi_det_size,N_states)
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BEGIN_DOC
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! Determinants are sorted are sorted according to their 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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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_states
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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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BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
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&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
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&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
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implicit none
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BEGIN_DOC
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! Max and min values of the coefficients
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END_DOC
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integer:: i
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do i=1,N_states
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psi_coef_min(i) = minval(psi_coef(:,i))
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psi_coef_max(i) = maxval(psi_coef(:,i))
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abs_psi_coef_min(i) = dabs(psi_coef_min(i))
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abs_psi_coef_max(i) = dabs(psi_coef_max(i))
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enddo
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END_PROVIDER
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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 read_dets(det,Nint,Ndet)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Reads the determinants from the EZFIO file
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END_DOC
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integer, intent(in) :: Nint,Ndet
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integer(bit_kind), intent(out) :: det(Nint,2,Ndet)
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integer*8, allocatable :: psi_det_read(:,:,:)
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double precision, allocatable :: psi_coef_read(:,:)
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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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integer :: i,k
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equivalence (det_8, det_bk)
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call ezfio_get_determinants_N_int(N_int2)
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ASSERT (N_int2 == Nint)
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call ezfio_get_determinants_bit_kind(k)
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ASSERT (k == bit_kind)
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N_int2 = (Nint*bit_kind)/8
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allocate (psi_det_read(N_int2,2,Ndet))
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call ezfio_get_determinants_psi_det (psi_det_read)
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! print*,'N_int2 = ',N_int2,N_int
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! print*,'k',k,bit_kind
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! print*,'psi_det_read = ',Ndet
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do i=1,Ndet
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do k=1,N_int2
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det_8(k) = psi_det_read(k,1,i)
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enddo
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do k=1,Nint
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det(k,1,i) = det_bk(k)
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enddo
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do k=1,N_int2
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det_8(k) = psi_det_read(k,2,i)
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enddo
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do k=1,Nint
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det(k,2,i) = det_bk(k)
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enddo
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enddo
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deallocate(psi_det_read)
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end
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subroutine save_ref_determinant
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implicit none
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use bitmasks
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double precision :: buffer(1,1)
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buffer(1,1) = 1.d0
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call save_wavefunction_general(1,1,ref_bitmask,1,buffer)
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end
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subroutine save_wavefunction
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implicit none
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use bitmasks
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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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call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
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end
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subroutine save_wavefunction_unsorted
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implicit none
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use bitmasks
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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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call save_wavefunction_general(N_det,N_states,psi_det,size(psi_coef,1),psi_coef)
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end
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subroutine save_wavefunction_general(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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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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double precision, intent(in) :: psicoef(dim_psicoef,nstates)
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integer*8, allocatable :: psi_det_save(:,:,:)
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double precision, 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,k
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PROVIDE progress_bar
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call start_progress(7,'Saving wfunction',0.d0)
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progress_bar(1) = 1
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_N_int(N_int)
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progress_bar(1) = 2
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_bit_kind(bit_kind)
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progress_bar(1) = 3
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_N_det(ndet)
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progress_bar(1) = 4
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_n_states(nstates)
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progress_bar(1) = 5
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_mo_label(mo_label)
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progress_bar(1) = 6
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progress_value = dble(progress_bar(1))
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N_int2 = (N_int*bit_kind)/8
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allocate (psi_det_save(N_int2,2,ndet))
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do i=1,ndet
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do k=1,N_int
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det_bk(k) = psidet(k,1,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,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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! print*,psi_det_save
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|
enddo
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call ezfio_set_determinants_psi_det(psi_det_save)
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deallocate (psi_det_save)
|
|
|
|
progress_bar(1) = 7
|
|
progress_value = dble(progress_bar(1))
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|
allocate (psi_coef_save(ndet,nstates))
|
|
double precision :: accu_norm(nstates)
|
|
accu_norm = 0.d0
|
|
do k=1,nstates
|
|
do i=1,ndet
|
|
accu_norm(k) = accu_norm(k) + psicoef(i,k) * psicoef(i,k)
|
|
psi_coef_save(i,k) = psicoef(i,k)
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|
enddo
|
|
enddo
|
|
do k = 1, nstates
|
|
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
|
enddo
|
|
do k=1,nstates
|
|
do i=1,ndet
|
|
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
|
|
enddo
|
|
enddo
|
|
|
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
|
call write_int(output_determinants,ndet,'Saved determinants')
|
|
call stop_progress
|
|
deallocate (psi_coef_save)
|
|
end
|
|
|
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|
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subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
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|
implicit none
|
|
BEGIN_DOC
|
|
! Save the wave function into the EZFIO file
|
|
END_DOC
|
|
use bitmasks
|
|
integer, intent(in) :: ndet,nstates
|
|
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
|
double precision, intent(in) :: psicoef(ndet,nstates)
|
|
integer, intent(in) :: index_det_save(ndet)
|
|
integer, intent(in) :: ndetsave
|
|
integer*8, allocatable :: psi_det_save(:,:,:)
|
|
double precision, allocatable :: psi_coef_save(:,:)
|
|
integer*8 :: det_8(100)
|
|
integer(bit_kind) :: det_bk((100*8)/bit_kind)
|
|
integer :: N_int2
|
|
equivalence (det_8, det_bk)
|
|
|
|
integer :: i,k
|
|
|
|
PROVIDE progress_bar
|
|
call start_progress(7,'Saving wfunction',0.d0)
|
|
|
|
progress_bar(1) = 1
|
|
progress_value = dble(progress_bar(1))
|
|
call ezfio_set_determinants_N_int(N_int)
|
|
progress_bar(1) = 2
|
|
progress_value = dble(progress_bar(1))
|
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
|
progress_bar(1) = 3
|
|
progress_value = dble(progress_bar(1))
|
|
call ezfio_set_determinants_N_det(ndetsave)
|
|
progress_bar(1) = 4
|
|
progress_value = dble(progress_bar(1))
|
|
call ezfio_set_determinants_n_states(nstates)
|
|
progress_bar(1) = 5
|
|
progress_value = dble(progress_bar(1))
|
|
call ezfio_set_determinants_mo_label(mo_label)
|
|
|
|
progress_bar(1) = 6
|
|
progress_value = dble(progress_bar(1))
|
|
|
|
N_int2 = (N_int*bit_kind)/8
|
|
allocate (psi_det_save(N_int2,2,ndetsave))
|
|
do i=1,ndetsave
|
|
do k=1,N_int
|
|
det_bk(k) = psidet(k,1,index_det_save(i))
|
|
enddo
|
|
do k=1,N_int2
|
|
psi_det_save(k,1,i) = det_8(k)
|
|
enddo
|
|
do k=1,N_int
|
|
det_bk(k) = psidet(k,2,index_det_save(i))
|
|
enddo
|
|
do k=1,N_int2
|
|
psi_det_save(k,2,i) = det_8(k)
|
|
enddo
|
|
enddo
|
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
|
deallocate (psi_det_save)
|
|
|
|
progress_bar(1) = 7
|
|
progress_value = dble(progress_bar(1))
|
|
allocate (psi_coef_save(ndetsave,nstates))
|
|
double precision :: accu_norm(nstates)
|
|
accu_norm = 0.d0
|
|
do k=1,nstates
|
|
do i=1,ndetsave
|
|
accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
|
|
psi_coef_save(i,k) = psicoef(index_det_save(i),k)
|
|
enddo
|
|
enddo
|
|
do k = 1, nstates
|
|
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
|
enddo
|
|
do k=1,nstates
|
|
do i=1,ndetsave
|
|
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
|
|
enddo
|
|
enddo
|
|
|
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
|
call write_int(output_determinants,ndet,'Saved determinants')
|
|
call stop_progress
|
|
deallocate (psi_coef_save)
|
|
end
|
|
|
|
|
|
logical function detEq(a,b,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
|
|
integer :: ni, i
|
|
|
|
detEq = .false.
|
|
do i=1,2
|
|
do ni=1,Nint
|
|
if(a(ni,i) /= b(ni,i)) return
|
|
end do
|
|
end do
|
|
detEq = .true.
|
|
end function
|
|
|
|
|
|
integer function detCmp(a,b,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
|
|
integer :: ni, i
|
|
|
|
detCmp = 0
|
|
do i=1,2
|
|
do ni=Nint,1,-1
|
|
|
|
if(a(ni,i) < b(ni,i)) then
|
|
detCmp = -1
|
|
return
|
|
else if(a(ni,i) > b(ni,i)) then
|
|
detCmp = 1
|
|
return
|
|
end if
|
|
|
|
end do
|
|
end do
|
|
end function
|
|
|
|
|