1008 lines
28 KiB
Fortran
1008 lines
28 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 read_wf mo_label ezfio_filename nproc
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if (mpi_master) then
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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(6,N_det,'Number of determinants')
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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( N_det, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read N_det with MPI'
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endif
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IRP_ENDIF
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ASSERT (N_det > 0)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_qp_edit ]
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implicit none
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BEGIN_DOC
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! Number of determinants to print in qp_edit
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END_DOC
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N_det_qp_edit = min(N_det,10000)
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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 wave function with respect to the Hartree-Fock
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! determinant.
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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 and 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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if (mpi_master) 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_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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call write_int(6,psi_det_size,'Dimension of the psi arrays')
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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_det_size, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read psi_det_size with MPI'
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endif
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IRP_ENDIF
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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 determinants of the wave function. 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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PROVIDE read_wf N_det mo_label ezfio_filename HF_bitmask mo_coef
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psi_det = 0_bit_kind
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if (mpi_master) then
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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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print *, 'Read psi_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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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_det, N_int*2*N_det, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read psi_det 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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BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
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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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implicit none
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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 = 0.d0
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do i = 1, min(N_states, psi_det_size)
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psi_coef(i,i) = 1.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(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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double precision, allocatable :: psi_coef_read(:,:)
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allocate (psi_coef_read(N_det,N_states))
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print *, 'Read psi_coef', 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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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, size(psi_coef), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read psi_coef 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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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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psi_average_norm_contrib(:) = 0.d0
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do k=1,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)*state_average_weight(k)
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enddo
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enddo
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f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
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do i=1,N_det
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psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, dominant_det, (N_states) ]
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implicit none
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BEGIN_DOC
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! Determinant with the largest weight, for each state
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END_DOC
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integer :: i, k
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double precision :: wmax, c
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do k=1,N_states
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wmax = 0.d0
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do i=1,N_det
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c = psi_coef(i,k)*psi_coef(i,k)
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if (c > wmax) then
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dominant_det(k) = i
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wmax = c
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endif
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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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&BEGIN_PROVIDER [ integer, psi_det_sorted_order, (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(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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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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do i=1,N_det
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psi_det_sorted_order(iorder(i)) = i
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enddo
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psi_det_sorted(:,:,N_det+1:psi_det_size) = 0_bit_kind
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psi_coef_sorted(N_det+1:psi_det_size,:) = 0.d0
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psi_average_norm_contrib_sorted(N_det+1:psi_det_size) = 0.d0
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psi_det_sorted_order(N_det+1:psi_det_size) = 0
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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 $\langle i|H|psi \rangle$ 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, size(psi_coef,1), &
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psi_det_sorted_bit, psi_coef_sorted_bit, N_states)
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END_PROVIDER
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subroutine sort_dets_by_det_search_key(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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double precision , 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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double precision , 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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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) = minval( dabs(psi_coef(:,i)) )
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abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
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call write_double(6,psi_coef_max(i), 'Max coef')
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call write_double(6,psi_coef_min(i), 'Min coef')
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call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
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call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
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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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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,N_states)
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buffer = 0.d0
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buffer(1,1) = 1.d0
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call save_wavefunction_general(1,N_states,ref_bitmask,1,buffer)
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end
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subroutine save_wavefunction_truncated(thr)
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implicit none
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double precision, intent(in) :: thr
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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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integer :: N_det_save,i
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call nullify_small_elements(N_det,N_states,psi_coef,size(psi_coef,1),thr)
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TOUCH psi_coef
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N_det_save = N_det
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do i=1,N_det
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if (psi_average_norm_contrib_sorted(i) < thr) then
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N_det_save = i-1
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exit
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endif
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enddo
|
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if (mpi_master) then
|
|
call save_wavefunction_general(N_det_save,min(N_states,N_det_save),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
|
endif
|
|
end
|
|
|
|
subroutine save_wavefunction
|
|
implicit none
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! Save the wave function into the |EZFIO| file
|
|
END_DOC
|
|
|
|
! Trick to avoid re-reading the wave function every time N_det changes
|
|
read_wf = .False.
|
|
|
|
if (N_det < N_states) then
|
|
return
|
|
endif
|
|
if (mpi_master) then
|
|
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
|
endif
|
|
end
|
|
|
|
|
|
subroutine save_wavefunction_unsorted
|
|
implicit none
|
|
use bitmasks
|
|
BEGIN_DOC
|
|
! Save the wave function into the |EZFIO| file
|
|
END_DOC
|
|
if (mpi_master) then
|
|
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef)
|
|
endif
|
|
end
|
|
|
|
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Save the wave function into the |EZFIO| file
|
|
END_DOC
|
|
use bitmasks
|
|
include 'constants.include.F'
|
|
integer, intent(in) :: ndet,nstates,dim_psicoef
|
|
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
|
double precision, intent(in) :: psicoef(dim_psicoef,nstates)
|
|
integer*8, allocatable :: psi_det_save(:,:,:)
|
|
double precision, allocatable :: psi_coef_save(:,:)
|
|
double precision, allocatable :: psi_coef_save2(:,:)
|
|
|
|
double precision :: accu_norm
|
|
integer :: i,j,k, ndet_qp_edit
|
|
|
|
if (mpi_master) then
|
|
ndet_qp_edit = min(ndet,N_det_qp_edit)
|
|
|
|
call ezfio_set_determinants_N_int(N_int)
|
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
|
call ezfio_set_determinants_N_det(ndet)
|
|
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
|
|
call ezfio_set_determinants_n_states(nstates)
|
|
call ezfio_set_determinants_mo_label(mo_label)
|
|
|
|
allocate (psi_det_save(N_int,2,ndet))
|
|
do i=1,ndet
|
|
do j=1,2
|
|
do k=1,N_int
|
|
psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
|
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
|
deallocate (psi_det_save)
|
|
|
|
allocate (psi_coef_save(ndet,nstates))
|
|
do k=1,nstates
|
|
do i=1,ndet
|
|
psi_coef_save(i,k) = psicoef(i,k)
|
|
enddo
|
|
call normalize(psi_coef_save(1,k),ndet)
|
|
enddo
|
|
|
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
|
|
|
allocate (psi_coef_save2(ndet_qp_edit,nstates))
|
|
do k=1,nstates
|
|
do i=1,ndet_qp_edit
|
|
psi_coef_save2(i,k) = psi_coef_save(i,k)
|
|
enddo
|
|
enddo
|
|
|
|
call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save2)
|
|
deallocate (psi_coef_save)
|
|
deallocate (psi_coef_save2)
|
|
|
|
call write_int(6,ndet,'Saved determinants')
|
|
endif
|
|
end
|
|
|
|
|
|
subroutine save_wavefunction_general_unormalized(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Save the wave function into the |EZFIO| file
|
|
END_DOC
|
|
use bitmasks
|
|
include 'constants.include.F'
|
|
integer, intent(in) :: ndet,nstates,dim_psicoef
|
|
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
|
double precision, intent(in) :: psicoef(dim_psicoef,nstates)
|
|
integer*8, allocatable :: psi_det_save(:,:,:)
|
|
double precision, allocatable :: psi_coef_save(:,:)
|
|
|
|
double precision :: accu_norm
|
|
integer :: i,j,k, ndet_qp_edit
|
|
|
|
if (mpi_master) then
|
|
ndet_qp_edit = min(ndet,N_det_qp_edit)
|
|
|
|
call ezfio_set_determinants_N_int(N_int)
|
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
|
call ezfio_set_determinants_N_det(ndet)
|
|
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
|
|
call ezfio_set_determinants_n_states(nstates)
|
|
call ezfio_set_determinants_mo_label(mo_label)
|
|
|
|
allocate (psi_det_save(N_int,2,ndet))
|
|
do i=1,ndet
|
|
do j=1,2
|
|
do k=1,N_int
|
|
psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
|
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
|
deallocate (psi_det_save)
|
|
|
|
allocate (psi_coef_save(ndet,nstates))
|
|
do k=1,nstates
|
|
do i=1,ndet
|
|
psi_coef_save(i,k) = psicoef(i,k)
|
|
enddo
|
|
enddo
|
|
|
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
|
deallocate (psi_coef_save)
|
|
|
|
allocate (psi_coef_save(ndet_qp_edit,nstates))
|
|
do k=1,nstates
|
|
do i=1,ndet_qp_edit
|
|
psi_coef_save(i,k) = psicoef(i,k)
|
|
enddo
|
|
enddo
|
|
|
|
call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
|
|
deallocate (psi_coef_save)
|
|
|
|
call write_int(6,ndet,'Saved determinants')
|
|
endif
|
|
end
|
|
|
|
|
|
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
|
|
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,j,k, ndet_qp_edit
|
|
|
|
if (mpi_master) then
|
|
ndet_qp_edit = min(ndetsave,N_det_qp_edit)
|
|
call ezfio_set_determinants_N_int(N_int)
|
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
|
call ezfio_set_determinants_N_det(ndetsave)
|
|
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
|
|
call ezfio_set_determinants_n_states(nstates)
|
|
call ezfio_set_determinants_mo_label(mo_label)
|
|
|
|
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)
|
|
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
|
deallocate (psi_det_save)
|
|
|
|
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)
|
|
deallocate (psi_coef_save)
|
|
|
|
allocate (psi_coef_save(ndet_qp_edit,nstates))
|
|
accu_norm = 0.d0
|
|
do k=1,nstates
|
|
do i=1,ndet_qp_edit
|
|
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,ndet_qp_edit
|
|
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
|
|
enddo
|
|
enddo
|
|
|
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
|
deallocate (psi_coef_save)
|
|
|
|
call write_int(6,ndet,'Saved determinants')
|
|
endif
|
|
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
|
|
|
|
|
|
subroutine apply_excitation(det, exc, res, ok, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: Nint
|
|
integer, intent(in) :: exc(0:2,2,2)
|
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
|
logical, intent(out) :: ok
|
|
integer :: h1,p1,h2,p2,s1,s2,degree
|
|
integer :: ii, pos
|
|
|
|
|
|
ok = .false.
|
|
degree = exc(0,1,1) + exc(0,1,2)
|
|
|
|
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
! INLINE
|
|
select case(degree)
|
|
case(2)
|
|
if (exc(0,1,1) == 2) then
|
|
h1 = exc(1,1,1)
|
|
h2 = exc(2,1,1)
|
|
p1 = exc(1,2,1)
|
|
p2 = exc(2,2,1)
|
|
s1 = 1
|
|
s2 = 1
|
|
else if (exc(0,1,2) == 2) then
|
|
h1 = exc(1,1,2)
|
|
h2 = exc(2,1,2)
|
|
p1 = exc(1,2,2)
|
|
p2 = exc(2,2,2)
|
|
s1 = 2
|
|
s2 = 2
|
|
else
|
|
h1 = exc(1,1,1)
|
|
h2 = exc(1,1,2)
|
|
p1 = exc(1,2,1)
|
|
p2 = exc(1,2,2)
|
|
s1 = 1
|
|
s2 = 2
|
|
endif
|
|
case(1)
|
|
if (exc(0,1,1) == 1) then
|
|
h1 = exc(1,1,1)
|
|
h2 = 0
|
|
p1 = exc(1,2,1)
|
|
p2 = 0
|
|
s1 = 1
|
|
s2 = 0
|
|
else
|
|
h1 = exc(1,1,2)
|
|
h2 = 0
|
|
p1 = exc(1,2,2)
|
|
p2 = 0
|
|
s1 = 2
|
|
s2 = 0
|
|
endif
|
|
case(0)
|
|
h1 = 0
|
|
p1 = 0
|
|
h2 = 0
|
|
p2 = 0
|
|
s1 = 0
|
|
s2 = 0
|
|
case default
|
|
print *, degree
|
|
print *, "apply ex"
|
|
! print *, 1.d0/0.d0 ! For traceback
|
|
STOP
|
|
end select
|
|
! END INLINE
|
|
|
|
res = det
|
|
|
|
ii = shiftr(h1-1,bit_kind_shift) + 1
|
|
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s1), ibset(0_bit_kind, pos)) == 0_8) return
|
|
res(ii, s1) = ibclr(res(ii, s1), pos)
|
|
|
|
ii = shiftr(p1-1,bit_kind_shift) + 1
|
|
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s1),shiftl(1_bit_kind, pos)) /= 0_8) return
|
|
res(ii, s1) = ibset(res(ii, s1), pos)
|
|
|
|
if(degree == 2) then
|
|
ii = shiftr(h2-1,bit_kind_shift) + 1
|
|
pos = h2-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return
|
|
res(ii, s2) = ibclr(res(ii, s2), pos)
|
|
|
|
ii = shiftr(p2-1,bit_kind_shift) + 1
|
|
pos = p2-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return
|
|
res(ii, s2) = ibset(res(ii, s2), pos)
|
|
endif
|
|
ok = .true.
|
|
end subroutine
|
|
|
|
|
|
subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer, intent(in) :: s1, p1, s2, p2
|
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
|
logical, intent(out) :: ok
|
|
integer :: ii, pos
|
|
|
|
ok = .false.
|
|
res = det
|
|
|
|
if(p1 /= 0) then
|
|
ii =shiftr(p1-1,bit_kind_shift) + 1
|
|
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return
|
|
res(ii, s1) = ibset(res(ii, s1), pos)
|
|
end if
|
|
|
|
ii = shiftr(p2-1,bit_kind_shift) + 1
|
|
pos = p2-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) /= 0_8) return
|
|
res(ii, s2) = ibset(res(ii, s2), pos)
|
|
|
|
ok = .true.
|
|
end subroutine
|
|
|
|
|
|
subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer, intent(in) :: s1, h1, s2, h2
|
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
|
logical, intent(out) :: ok
|
|
integer :: ii, pos
|
|
|
|
ok = .false.
|
|
res = det
|
|
|
|
if(h1 /= 0) then
|
|
ii = shiftr(h1-1,bit_kind_shift) + 1
|
|
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return
|
|
res(ii, s1) = ibclr(res(ii, s1), pos)
|
|
end if
|
|
|
|
ii = shiftr(h2-1,bit_kind_shift) + 1
|
|
pos = h2-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s2), shiftl(1_bit_kind, pos)) == 0_8) return
|
|
res(ii, s2) = ibclr(res(ii, s2), pos)
|
|
|
|
ok = .true.
|
|
end subroutine
|
|
|
|
subroutine apply_particle(det, s1, p1, res, ok, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer, intent(in) :: s1, p1
|
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
|
integer(bit_kind),intent(out) :: res(Nint, 2)
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logical, intent(out) :: ok
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|
integer :: ii, pos
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|
|
|
ok = .false.
|
|
res = det
|
|
|
|
ii = shiftr(p1-1,bit_kind_shift) + 1
|
|
pos = p1-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) /= 0_8) return
|
|
res(ii, s1) = ibset(res(ii, s1), pos)
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|
|
|
ok = .true.
|
|
end subroutine
|
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|
|
|
|
subroutine apply_hole(det, s1, h1, res, ok, Nint)
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|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer, intent(in) :: s1, h1
|
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
|
logical, intent(out) :: ok
|
|
integer :: ii, pos
|
|
|
|
ok = .false.
|
|
res = det
|
|
|
|
ii = shiftr(h1-1,bit_kind_shift) + 1
|
|
pos = h1-1-shiftl(ii-1,bit_kind_shift)
|
|
if(iand(det(ii, s1), shiftl(1_bit_kind, pos)) == 0_8) return
|
|
res(ii, s1) = ibclr(res(ii, s1), pos)
|
|
|
|
ok = .true.
|
|
end subroutine
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, psi_det_Hii, (N_det) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! $\langle i|h|i \rangle$ for all determinants.
|
|
END_DOC
|
|
integer :: i,j
|
|
double precision, external :: diag_H_mat_elem
|
|
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
|
|
do i=1,N_det
|
|
psi_det_Hii(i) = diag_H_mat_elem(psi_det(1,1,i),N_int)
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
END_PROVIDER
|
|
|
|
|