mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Indentation
This commit is contained in:
parent
4a7a80679b
commit
2dea5ea1af
@ -18,80 +18,80 @@ END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det ]
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BEGIN_PROVIDER [ integer, N_det ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Number of determinants in the wave function
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! Number of determinants in the wave function
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END_DOC
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END_DOC
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logical :: exists
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logical :: exists
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character*(64) :: label
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character*(64) :: label
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PROVIDE read_wf mo_label ezfio_filename nproc
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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 (mpi_master) then
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if (read_wf) then
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if (read_wf) then
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call ezfio_has_determinants_n_det(exists)
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call ezfio_has_determinants_n_det(exists)
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if (exists) then
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if (exists) then
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call ezfio_has_determinants_mo_label(exists)
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call ezfio_has_determinants_mo_label(exists)
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if (exists) then
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if (exists) then
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call ezfio_get_determinants_mo_label(label)
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call ezfio_get_determinants_mo_label(label)
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exists = (label == mo_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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if (exists) then
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if (exists) then
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call ezfio_get_determinants_n_det(N_det)
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call ezfio_get_determinants_n_det(N_det)
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else
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else
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N_det = 1
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N_det = 1
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endif
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endif
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else
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else
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N_det = 1
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N_det = 1
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endif
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endif
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call write_int(output_determinants,N_det,'Number of determinants')
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call write_int(output_determinants,N_det,'Number of determinants')
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endif
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endif
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IRP_IF MPI
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IRP_IF MPI
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include 'mpif.h'
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include 'mpif.h'
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integer :: ierr
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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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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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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read N_det with MPI'
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stop 'Unable to read N_det with MPI'
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endif
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endif
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IRP_ENDIF
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IRP_ENDIF
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ASSERT (N_det > 0)
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ASSERT (N_det > 0)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [integer, max_degree_exc]
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BEGIN_PROVIDER [integer, max_degree_exc]
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implicit none
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implicit none
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integer :: i,degree
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integer :: i,degree
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max_degree_exc = 0
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max_degree_exc = 0
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BEGIN_DOC
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BEGIN_DOC
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! Maximum degree of excitation in the wf
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! Maximum degree of excitation in the wf
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END_DOC
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END_DOC
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do i = 1, N_det
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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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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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if(degree.gt.max_degree_exc)then
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max_degree_exc= degree
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max_degree_exc= degree
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endif
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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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END_PROVIDER
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BEGIN_PROVIDER [ integer, psi_det_size ]
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BEGIN_PROVIDER [ integer, psi_det_size ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Size of the psi_det/psi_coef arrays
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! Size of the psi_det/psi_coef arrays
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END_DOC
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END_DOC
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PROVIDE ezfio_filename output_determinants
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PROVIDE ezfio_filename output_determinants
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logical :: exists
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logical :: exists
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if (mpi_master) then
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if (mpi_master) then
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call ezfio_has_determinants_n_det(exists)
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call ezfio_has_determinants_n_det(exists)
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if (exists) then
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if (exists) then
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call ezfio_get_determinants_n_det(psi_det_size)
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call ezfio_get_determinants_n_det(psi_det_size)
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else
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else
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psi_det_size = 1
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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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endif
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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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endif
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IRP_IF MPI
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IRP_IF MPI
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include 'mpif.h'
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include 'mpif.h'
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integer :: ierr
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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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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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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read psi_det_size with MPI'
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stop 'Unable to read psi_det_size with MPI'
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@ -102,61 +102,61 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
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END_PROVIDER
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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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BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
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implicit none
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implicit none
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BEGIN_DOC
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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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! The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
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! is empty
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! is empty
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END_DOC
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END_DOC
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integer :: i
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integer :: i
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logical :: exists
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logical :: exists
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character*(64) :: label
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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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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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psi_det = 0_bit_kind
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if (mpi_master) then
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if (mpi_master) then
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if (read_wf) then
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if (read_wf) then
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call ezfio_has_determinants_N_int(exists)
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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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if (exists) then
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call ezfio_has_determinants_N_states(exists)
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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_psi_det(exists)
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if (exists) then
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if (exists) then
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call ezfio_has_determinants_mo_label(exists)
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call ezfio_has_determinants_N_det(exists)
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if (exists) then
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if (exists) then
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call ezfio_get_determinants_mo_label(label)
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call ezfio_has_determinants_N_states(exists)
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exists = (label == mo_label)
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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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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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if (exists) then
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call read_dets(psi_det,N_int,N_det)
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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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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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else
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psi_det = 0_bit_kind
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psi_det = 0_bit_kind
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do i=1,N_int
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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,1,1) = HF_bitmask(i,1)
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psi_det(i,2,1) = HF_bitmask(i,2)
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psi_det(i,2,1) = HF_bitmask(i,2)
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enddo
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enddo
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endif
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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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endif
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IRP_IF MPI
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IRP_IF MPI
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include 'mpif.h'
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include 'mpif.h'
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integer :: ierr
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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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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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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read psi_det with MPI'
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stop 'Unable to read psi_det with MPI'
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@ -186,25 +186,25 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
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enddo
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enddo
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if (mpi_master) then
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if (mpi_master) then
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if (read_wf) then
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if (read_wf) then
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call ezfio_has_determinants_psi_coef(exists)
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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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if (exists) then
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call ezfio_get_determinants_mo_label(label)
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call ezfio_has_determinants_mo_label(exists)
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exists = (label == mo_label)
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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_psi_coef(psi_coef)
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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 ezfio_get_determinants_psi_coef(psi_coef)
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endif
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endif
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endif
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print *, 'Read psi_coef'
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print *, 'Read psi_coef'
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endif
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endif
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IRP_IF MPI
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IRP_IF MPI
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include 'mpif.h'
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include 'mpif.h'
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integer :: ierr
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integer :: ierr
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call MPI_BCAST( psi_coef, N_states*psi_det_size, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCAST( psi_coef, N_states*psi_det_size, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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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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stop 'Unable to read psi_coef with MPI'
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@ -218,20 +218,20 @@ END_PROVIDER
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subroutine update_psi_average_norm_contrib(w)
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subroutine update_psi_average_norm_contrib(w)
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Compute psi_average_norm_contrib for different state average weights w(:)
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! Compute psi_average_norm_contrib for different state average weights w(:)
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END_DOC
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END_DOC
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double precision, intent(in) :: w(N_states)
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double precision, intent(in) :: w(N_states)
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double precision :: w0(N_states), f
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double precision :: w0(N_states), f
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w0(:) = w(:)/sum(w(:))
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w0(:) = w(:)/sum(w(:))
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integer :: i,j,k
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integer :: i,j,k
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do i=1,N_det
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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)*w(1)
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psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*w(1)
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enddo
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enddo
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do k=2,N_states
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do k=2,N_states
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do i=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) + &
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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)*w(k)
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psi_coef(i,k)*psi_coef(i,k)*w(k)
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enddo
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enddo
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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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f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
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@ -244,26 +244,26 @@ end subroutine
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BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
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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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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Contribution of determinants to the state-averaged density
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! Contribution of determinants to the state-averaged density
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END_DOC
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END_DOC
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integer :: i,j,k
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integer :: i,j,k
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double precision :: f
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double precision :: f
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f = 1.d0/dble(N_states)
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f = 1.d0/dble(N_states)
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do i=1,N_det
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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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psi_average_norm_contrib(i) = psi_coef(i,1)*psi_coef(i,1)*f
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enddo
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enddo
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do k=2,N_states
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do k=2,N_states
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do i=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) + &
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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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psi_coef(i,k)*psi_coef(i,k)*f
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enddo
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enddo
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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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f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
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do i=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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psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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@ -279,109 +279,109 @@ END_PROVIDER
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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_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 [ 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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&BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ]
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implicit none
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implicit none
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BEGIN_DOC
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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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! Wave function sorted by determinants contribution to the norm (state-averaged)
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!
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!
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! psi_det_sorted_order(i) -> k : index in psi_det
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! psi_det_sorted_order(i) -> k : index in psi_det
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END_DOC
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END_DOC
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integer :: i,j,k
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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integer, allocatable :: iorder(:)
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allocate ( iorder(N_det) )
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allocate ( iorder(N_det) )
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do i=1,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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psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib(i)
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iorder(i) = i
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iorder(i) = i
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enddo
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enddo
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call dsort(psi_average_norm_contrib_sorted,iorder,N_det)
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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 i=1,N_det
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do j=1,N_int
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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,1,i) = psi_det(j,1,iorder(i))
|
||||||
psi_det_sorted(j,2,i) = psi_det(j,2,iorder(i))
|
psi_det_sorted(j,2,i) = psi_det(j,2,iorder(i))
|
||||||
enddo
|
enddo
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
psi_coef_sorted(i,k) = psi_coef(iorder(i),k)
|
psi_coef_sorted(i,k) = psi_coef(iorder(i),k)
|
||||||
enddo
|
enddo
|
||||||
psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib_sorted(i)
|
psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib_sorted(i)
|
||||||
enddo
|
enddo
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
psi_det_sorted_order(iorder(i)) = i
|
psi_det_sorted_order(iorder(i)) = i
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|
||||||
deallocate(iorder)
|
deallocate(iorder)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine flip_generators()
|
subroutine flip_generators()
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer(bit_kind) :: detmp(N_int,2)
|
integer(bit_kind) :: detmp(N_int,2)
|
||||||
double precision :: tmp(N_states)
|
double precision :: tmp(N_states)
|
||||||
|
|
||||||
do i=1,N_det_generators/2
|
do i=1,N_det_generators/2
|
||||||
detmp(:,:) = psi_det_sorted(:,:,i)
|
detmp(:,:) = psi_det_sorted(:,:,i)
|
||||||
tmp = psi_coef_sorted(i, :)
|
tmp = psi_coef_sorted(i, :)
|
||||||
psi_det_sorted(:,:,i) = psi_det_sorted(:,:,N_det_generators+1-i)
|
psi_det_sorted(:,:,i) = psi_det_sorted(:,:,N_det_generators+1-i)
|
||||||
psi_coef_sorted(i, :) = psi_coef_sorted(N_det_generators+1-i, :)
|
psi_coef_sorted(i, :) = psi_coef_sorted(N_det_generators+1-i, :)
|
||||||
|
|
||||||
psi_det_sorted(:,:,N_det_generators+1-i) = detmp(:,:)
|
psi_det_sorted(:,:,N_det_generators+1-i) = detmp(:,:)
|
||||||
psi_coef_sorted(N_det_generators+1-i, :) = tmp
|
psi_coef_sorted(N_det_generators+1-i, :) = tmp
|
||||||
end do
|
end do
|
||||||
|
|
||||||
TOUCH psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
|
TOUCH psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
|
||||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Determinants on which we apply <i|H|psi> for perturbation.
|
! Determinants on which we apply <i|H|psi> for perturbation.
|
||||||
! They are sorted by determinants interpreted as integers. Useful
|
! They are sorted by determinants interpreted as integers. Useful
|
||||||
! to accelerate the search of a random determinant in the wave
|
! to accelerate the search of a random determinant in the wave
|
||||||
! function.
|
! function.
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, &
|
call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, &
|
||||||
psi_det_sorted_bit, psi_coef_sorted_bit)
|
psi_det_sorted_bit, psi_coef_sorted_bit)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out)
|
subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Ndet
|
integer, intent(in) :: Ndet
|
||||||
integer(bit_kind), intent(in) :: det_in (N_int,2,psi_det_size)
|
integer(bit_kind), intent(in) :: det_in (N_int,2,psi_det_size)
|
||||||
double precision , intent(in) :: coef_in(psi_det_size,N_states)
|
double precision , intent(in) :: coef_in(psi_det_size,N_states)
|
||||||
integer(bit_kind), intent(out) :: det_out (N_int,2,psi_det_size)
|
integer(bit_kind), intent(out) :: det_out (N_int,2,psi_det_size)
|
||||||
double precision , intent(out) :: coef_out(psi_det_size,N_states)
|
double precision , intent(out) :: coef_out(psi_det_size,N_states)
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Determinants are sorted are sorted according to their det_search_key.
|
! Determinants are sorted are sorted according to their det_search_key.
|
||||||
! Useful to accelerate the search of a random determinant in the wave
|
! Useful to accelerate the search of a random determinant in the wave
|
||||||
! function.
|
! function.
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer, allocatable :: iorder(:)
|
integer, allocatable :: iorder(:)
|
||||||
integer*8, allocatable :: bit_tmp(:)
|
integer*8, allocatable :: bit_tmp(:)
|
||||||
integer*8, external :: det_search_key
|
integer*8, external :: det_search_key
|
||||||
|
|
||||||
allocate ( iorder(Ndet), bit_tmp(Ndet) )
|
allocate ( iorder(Ndet), bit_tmp(Ndet) )
|
||||||
|
|
||||||
do i=1,Ndet
|
do i=1,Ndet
|
||||||
iorder(i) = i
|
iorder(i) = i
|
||||||
!$DIR FORCEINLINE
|
!$DIR FORCEINLINE
|
||||||
bit_tmp(i) = det_search_key(det_in(1,1,i),N_int)
|
bit_tmp(i) = det_search_key(det_in(1,1,i),N_int)
|
||||||
enddo
|
enddo
|
||||||
call i8sort(bit_tmp,iorder,Ndet)
|
call i8sort(bit_tmp,iorder,Ndet)
|
||||||
!DIR$ IVDEP
|
!DIR$ IVDEP
|
||||||
do i=1,Ndet
|
do i=1,Ndet
|
||||||
do j=1,N_int
|
do j=1,N_int
|
||||||
det_out(j,1,i) = det_in(j,1,iorder(i))
|
det_out(j,1,i) = det_in(j,1,iorder(i))
|
||||||
det_out(j,2,i) = det_in(j,2,iorder(i))
|
det_out(j,2,i) = det_in(j,2,iorder(i))
|
||||||
enddo
|
enddo
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
coef_out(i,k) = coef_in(iorder(i),k)
|
coef_out(i,k) = coef_in(iorder(i),k)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
deallocate(iorder, bit_tmp)
|
deallocate(iorder, bit_tmp)
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -391,21 +391,21 @@ end
|
|||||||
&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
|
&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
|
&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Max and min values of the coefficients
|
! Max and min values of the coefficients
|
||||||
END_DOC
|
END_DOC
|
||||||
integer:: i
|
integer :: i
|
||||||
do i=1,N_states
|
do i=1,N_states
|
||||||
psi_coef_min(i) = minval(psi_coef(:,i))
|
psi_coef_min(i) = minval(psi_coef(:,i))
|
||||||
psi_coef_max(i) = maxval(psi_coef(:,i))
|
psi_coef_max(i) = maxval(psi_coef(:,i))
|
||||||
abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
|
abs_psi_coef_min(i) = minval( dabs(psi_coef(:,i)) )
|
||||||
abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
|
abs_psi_coef_max(i) = maxval( dabs(psi_coef(:,i)) )
|
||||||
call write_double(6,psi_coef_max(i), 'Max coef')
|
call write_double(6,psi_coef_max(i), 'Max coef')
|
||||||
call write_double(6,psi_coef_min(i), 'Min coef')
|
call write_double(6,psi_coef_min(i), 'Min coef')
|
||||||
call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
|
call write_double(6,abs_psi_coef_max(i), 'Max abs coef')
|
||||||
call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
|
call write_double(6,abs_psi_coef_min(i), 'Min abs coef')
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -460,9 +460,9 @@ subroutine read_dets(det,Nint,Ndet)
|
|||||||
end
|
end
|
||||||
|
|
||||||
subroutine save_ref_determinant
|
subroutine save_ref_determinant
|
||||||
implicit none
|
implicit none
|
||||||
use bitmasks
|
use bitmasks
|
||||||
double precision :: buffer(1,N_states)
|
double precision :: buffer(1,N_states)
|
||||||
buffer = 0.d0
|
buffer = 0.d0
|
||||||
buffer(1,1) = 1.d0
|
buffer(1,1) = 1.d0
|
||||||
call save_wavefunction_general(1,N_states,ref_bitmask,1,buffer)
|
call save_wavefunction_general(1,N_states,ref_bitmask,1,buffer)
|
||||||
@ -475,7 +475,7 @@ subroutine save_wavefunction
|
|||||||
implicit none
|
implicit none
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Save the wave function into the EZFIO file
|
! Save the wave function into the EZFIO file
|
||||||
END_DOC
|
END_DOC
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
||||||
@ -487,7 +487,7 @@ subroutine save_wavefunction_unsorted
|
|||||||
implicit none
|
implicit none
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Save the wave function into the EZFIO file
|
! Save the wave function into the EZFIO file
|
||||||
END_DOC
|
END_DOC
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef)
|
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef)
|
||||||
@ -497,60 +497,60 @@ end
|
|||||||
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Save the wave function into the EZFIO file
|
! Save the wave function into the EZFIO file
|
||||||
END_DOC
|
END_DOC
|
||||||
use bitmasks
|
use bitmasks
|
||||||
include 'constants.include.F'
|
include 'constants.include.F'
|
||||||
integer, intent(in) :: ndet,nstates,dim_psicoef
|
integer, intent(in) :: ndet,nstates,dim_psicoef
|
||||||
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
||||||
double precision, intent(in) :: psicoef(dim_psicoef,nstates)
|
double precision, intent(in) :: psicoef(dim_psicoef,nstates)
|
||||||
integer*8, allocatable :: psi_det_save(:,:,:)
|
integer*8, allocatable :: psi_det_save(:,:,:)
|
||||||
double precision, allocatable :: psi_coef_save(:,:)
|
double precision, allocatable :: psi_coef_save(:,:)
|
||||||
|
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_set_determinants_N_int(N_int)
|
call ezfio_set_determinants_N_int(N_int)
|
||||||
call ezfio_set_determinants_bit_kind(bit_kind)
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
||||||
call ezfio_set_determinants_N_det(ndet)
|
call ezfio_set_determinants_N_det(ndet)
|
||||||
call ezfio_set_determinants_n_states(nstates)
|
call ezfio_set_determinants_n_states(nstates)
|
||||||
call ezfio_set_determinants_mo_label(mo_label)
|
call ezfio_set_determinants_mo_label(mo_label)
|
||||||
|
|
||||||
allocate (psi_det_save(N_int,2,ndet))
|
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)
|
|
||||||
deallocate (psi_det_save)
|
|
||||||
|
|
||||||
allocate (psi_coef_save(ndet,nstates))
|
|
||||||
double precision :: accu_norm(nstates)
|
|
||||||
accu_norm = 0.d0
|
|
||||||
do k=1,nstates
|
|
||||||
do i=1,ndet
|
do i=1,ndet
|
||||||
accu_norm(k) = accu_norm(k) + psicoef(i,k) * psicoef(i,k)
|
do j=1,2
|
||||||
psi_coef_save(i,k) = psicoef(i,k)
|
do k=1,N_int
|
||||||
|
psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
if (accu_norm(k) == 0.d0) then
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
||||||
accu_norm(k) = 1.e-12
|
deallocate (psi_det_save)
|
||||||
endif
|
|
||||||
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)
|
allocate (psi_coef_save(ndet,nstates))
|
||||||
deallocate (psi_coef_save)
|
double precision :: accu_norm(nstates)
|
||||||
call write_int(output_determinants,ndet,'Saved determinants')
|
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)
|
||||||
|
enddo
|
||||||
|
if (accu_norm(k) == 0.d0) then
|
||||||
|
accu_norm(k) = 1.e-12
|
||||||
|
endif
|
||||||
|
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)
|
||||||
|
deallocate (psi_coef_save)
|
||||||
|
call write_int(output_determinants,ndet,'Saved determinants')
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -559,14 +559,14 @@ end
|
|||||||
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
|
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Save the wave function into the EZFIO file
|
! Save the wave function into the EZFIO file
|
||||||
END_DOC
|
END_DOC
|
||||||
use bitmasks
|
use bitmasks
|
||||||
integer, intent(in) :: ndet,nstates
|
integer, intent(in) :: ndet,nstates
|
||||||
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
||||||
double precision, intent(in) :: psicoef(ndet,nstates)
|
double precision, intent(in) :: psicoef(ndet,nstates)
|
||||||
integer, intent(in) :: index_det_save(ndet)
|
integer, intent(in) :: index_det_save(ndet)
|
||||||
integer, intent(in) :: ndetsave
|
integer, intent(in) :: ndetsave
|
||||||
integer*8, allocatable :: psi_det_save(:,:,:)
|
integer*8, allocatable :: psi_det_save(:,:,:)
|
||||||
double precision, allocatable :: psi_coef_save(:,:)
|
double precision, allocatable :: psi_coef_save(:,:)
|
||||||
integer*8 :: det_8(100)
|
integer*8 :: det_8(100)
|
||||||
@ -574,7 +574,7 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
|
|||||||
integer :: N_int2
|
integer :: N_int2
|
||||||
equivalence (det_8, det_bk)
|
equivalence (det_8, det_bk)
|
||||||
|
|
||||||
integer :: i,k
|
integer :: i,k
|
||||||
|
|
||||||
call ezfio_set_determinants_N_int(N_int)
|
call ezfio_set_determinants_N_int(N_int)
|
||||||
call ezfio_set_determinants_bit_kind(bit_kind)
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
||||||
@ -604,7 +604,7 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
|
|||||||
progress_bar(1) = 7
|
progress_bar(1) = 7
|
||||||
progress_value = dble(progress_bar(1))
|
progress_value = dble(progress_bar(1))
|
||||||
allocate (psi_coef_save(ndetsave,nstates))
|
allocate (psi_coef_save(ndetsave,nstates))
|
||||||
double precision :: accu_norm(nstates)
|
double precision :: accu_norm(nstates)
|
||||||
accu_norm = 0.d0
|
accu_norm = 0.d0
|
||||||
do k=1,nstates
|
do k=1,nstates
|
||||||
do i=1,ndetsave
|
do i=1,ndetsave
|
||||||
@ -613,7 +613,7 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
do k = 1, nstates
|
do k = 1, nstates
|
||||||
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
||||||
enddo
|
enddo
|
||||||
do k=1,nstates
|
do k=1,nstates
|
||||||
do i=1,ndetsave
|
do i=1,ndetsave
|
||||||
@ -628,43 +628,43 @@ end
|
|||||||
|
|
||||||
|
|
||||||
logical function detEq(a,b,Nint)
|
logical function detEq(a,b,Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
|
integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
|
||||||
integer :: ni, i
|
integer :: ni, i
|
||||||
|
|
||||||
detEq = .false.
|
detEq = .false.
|
||||||
do i=1,2
|
do i=1,2
|
||||||
do ni=1,Nint
|
do ni=1,Nint
|
||||||
if(a(ni,i) /= b(ni,i)) return
|
if(a(ni,i) /= b(ni,i)) return
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
detEq = .true.
|
detEq = .true.
|
||||||
end function
|
end function
|
||||||
|
|
||||||
|
|
||||||
integer function detCmp(a,b,Nint)
|
integer function detCmp(a,b,Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
|
integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
|
||||||
integer :: ni, i
|
integer :: ni, i
|
||||||
|
|
||||||
detCmp = 0
|
detCmp = 0
|
||||||
do i=1,2
|
do i=1,2
|
||||||
do ni=Nint,1,-1
|
do ni=Nint,1,-1
|
||||||
|
|
||||||
if(a(ni,i) < b(ni,i)) then
|
if(a(ni,i) < b(ni,i)) then
|
||||||
detCmp = -1
|
detCmp = -1
|
||||||
return
|
return
|
||||||
else if(a(ni,i) > b(ni,i)) then
|
else if(a(ni,i) > b(ni,i)) then
|
||||||
detCmp = 1
|
detCmp = 1
|
||||||
return
|
return
|
||||||
end if
|
end if
|
||||||
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end function
|
end function
|
||||||
|
|
||||||
|
|
||||||
@ -672,20 +672,20 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
|
|||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer, intent(in) :: exc(0:2,2,2)
|
integer, intent(in) :: exc(0:2,2,2)
|
||||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||||
logical, intent(out) :: ok
|
logical, intent(out) :: ok
|
||||||
integer :: h1,p1,h2,p2,s1,s2,degree
|
integer :: h1,p1,h2,p2,s1,s2,degree
|
||||||
integer :: ii, pos
|
integer :: ii, pos
|
||||||
|
|
||||||
|
|
||||||
ok = .false.
|
ok = .false.
|
||||||
degree = exc(0,1,1) + exc(0,1,2)
|
degree = exc(0,1,1) + exc(0,1,2)
|
||||||
|
|
||||||
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||||
! INLINE
|
! INLINE
|
||||||
select case(degree)
|
select case(degree)
|
||||||
case(2)
|
case(2)
|
||||||
if (exc(0,1,1) == 2) then
|
if (exc(0,1,1) == 2) then
|
||||||
@ -733,12 +733,12 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
|
|||||||
p2 = 0
|
p2 = 0
|
||||||
s1 = 0
|
s1 = 0
|
||||||
s2 = 0
|
s2 = 0
|
||||||
case default
|
case default
|
||||||
print *, degree
|
print *, degree
|
||||||
print *, "apply ex"
|
print *, "apply ex"
|
||||||
STOP
|
STOP
|
||||||
end select
|
end select
|
||||||
! END INLINE
|
! END INLINE
|
||||||
|
|
||||||
res = det
|
res = det
|
||||||
|
|
||||||
@ -770,21 +770,21 @@ end subroutine
|
|||||||
subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
|
subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer, intent(in) :: s1, p1, s2, p2
|
integer, intent(in) :: s1, p1, s2, p2
|
||||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||||
logical, intent(out) :: ok
|
logical, intent(out) :: ok
|
||||||
integer :: ii, pos
|
integer :: ii, pos
|
||||||
|
|
||||||
ok = .false.
|
ok = .false.
|
||||||
res = det
|
res = det
|
||||||
|
|
||||||
if(p1 /= 0) then
|
if(p1 /= 0) then
|
||||||
ii = ishft(p1-1,-bit_kind_shift) + 1
|
ii = ishft(p1-1,-bit_kind_shift) + 1
|
||||||
pos = p1-1-ishft(ii-1,bit_kind_shift)
|
pos = p1-1-ishft(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||||
end if
|
end if
|
||||||
|
|
||||||
ii = ishft(p2-1,-bit_kind_shift) + 1
|
ii = ishft(p2-1,-bit_kind_shift) + 1
|
||||||
@ -799,21 +799,21 @@ end subroutine
|
|||||||
subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
|
subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer, intent(in) :: s1, h1, s2, h2
|
integer, intent(in) :: s1, h1, s2, h2
|
||||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||||
logical, intent(out) :: ok
|
logical, intent(out) :: ok
|
||||||
integer :: ii, pos
|
integer :: ii, pos
|
||||||
|
|
||||||
ok = .false.
|
ok = .false.
|
||||||
res = det
|
res = det
|
||||||
|
|
||||||
if(h1 /= 0) then
|
if(h1 /= 0) then
|
||||||
ii = ishft(h1-1,-bit_kind_shift) + 1
|
ii = ishft(h1-1,-bit_kind_shift) + 1
|
||||||
pos = h1-1-ishft(ii-1,bit_kind_shift)
|
pos = h1-1-ishft(ii-1,bit_kind_shift)
|
||||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||||
end if
|
end if
|
||||||
|
|
||||||
ii = ishft(h2-1,-bit_kind_shift) + 1
|
ii = ishft(h2-1,-bit_kind_shift) + 1
|
||||||
@ -827,12 +827,12 @@ end subroutine
|
|||||||
subroutine apply_particle(det, s1, p1, res, ok, Nint)
|
subroutine apply_particle(det, s1, p1, res, ok, Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer, intent(in) :: s1, p1
|
integer, intent(in) :: s1, p1
|
||||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||||
logical, intent(out) :: ok
|
logical, intent(out) :: ok
|
||||||
integer :: ii, pos
|
integer :: ii, pos
|
||||||
|
|
||||||
ok = .false.
|
ok = .false.
|
||||||
res = det
|
res = det
|
||||||
@ -849,12 +849,12 @@ end subroutine
|
|||||||
subroutine apply_hole(det, s1, h1, res, ok, Nint)
|
subroutine apply_hole(det, s1, h1, res, ok, Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
integer, intent(in) :: Nint
|
integer, intent(in) :: Nint
|
||||||
integer, intent(in) :: s1, h1
|
integer, intent(in) :: s1, h1
|
||||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||||
logical, intent(out) :: ok
|
logical, intent(out) :: ok
|
||||||
integer :: ii, pos
|
integer :: ii, pos
|
||||||
|
|
||||||
ok = .false.
|
ok = .false.
|
||||||
res = det
|
res = det
|
||||||
|
|||||||
@ -1,7 +1,7 @@
|
|||||||
BEGIN_PROVIDER [ integer, mo_tot_num ]
|
BEGIN_PROVIDER [ integer, mo_tot_num ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Number of MOs
|
! Number of MOs
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
logical :: has
|
logical :: has
|
||||||
@ -11,14 +11,14 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
|
|||||||
endif
|
endif
|
||||||
IRP_IF MPI
|
IRP_IF MPI
|
||||||
include 'mpif.h'
|
include 'mpif.h'
|
||||||
integer :: ierr
|
integer :: ierr
|
||||||
call MPI_BCAST( has, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
|
call MPI_BCAST( has, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
|
||||||
if (ierr /= MPI_SUCCESS) then
|
if (ierr /= MPI_SUCCESS) then
|
||||||
stop 'Unable to read mo_tot_num with MPI'
|
stop 'Unable to read mo_tot_num with MPI'
|
||||||
endif
|
endif
|
||||||
IRP_ENDIF
|
IRP_ENDIF
|
||||||
if (.not.has) then
|
if (.not.has) then
|
||||||
mo_tot_num = ao_ortho_canonical_num
|
mo_tot_num = ao_ortho_canonical_num
|
||||||
else
|
else
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
|
call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
|
||||||
|
|||||||
@ -7,61 +7,61 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
|
|||||||
PROVIDE ezfio_filename nucl_label nucl_charge
|
PROVIDE ezfio_filename nucl_label nucl_charge
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
double precision, allocatable :: buffer(:,:)
|
double precision, allocatable :: buffer(:,:)
|
||||||
nucl_coord = 0.d0
|
nucl_coord = 0.d0
|
||||||
allocate (buffer(nucl_num,3))
|
allocate (buffer(nucl_num,3))
|
||||||
buffer = 0.d0
|
buffer = 0.d0
|
||||||
logical :: has
|
logical :: has
|
||||||
call ezfio_has_nuclei_nucl_coord(has)
|
call ezfio_has_nuclei_nucl_coord(has)
|
||||||
if (.not.has) then
|
if (.not.has) then
|
||||||
print *, irp_here
|
print *, irp_here
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
call ezfio_get_nuclei_nucl_coord(buffer)
|
call ezfio_get_nuclei_nucl_coord(buffer)
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
|
|
||||||
do i=1,3
|
do i=1,3
|
||||||
do j=1,nucl_num
|
do j=1,nucl_num
|
||||||
nucl_coord(j,i) = buffer(j,i)
|
nucl_coord(j,i) = buffer(j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
deallocate(buffer)
|
deallocate(buffer)
|
||||||
|
|
||||||
character*(64), parameter :: f = '(A16, 4(1X,F12.6))'
|
character*(64), parameter :: f = '(A16, 4(1X,F12.6))'
|
||||||
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
|
character*(64), parameter :: ft= '(A16, 4(1X,A12 ))'
|
||||||
double precision, parameter :: a0= 0.529177249d0
|
double precision, parameter :: a0= 0.529177249d0
|
||||||
|
|
||||||
call write_time(output_Nuclei)
|
call write_time(output_Nuclei)
|
||||||
write(output_Nuclei,'(A)') ''
|
write(output_Nuclei,'(A)') ''
|
||||||
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
|
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
|
||||||
write(output_Nuclei,'(A)') '==============================='
|
write(output_Nuclei,'(A)') '==============================='
|
||||||
write(output_Nuclei,'(A)') ''
|
write(output_Nuclei,'(A)') ''
|
||||||
write(output_Nuclei,ft) &
|
write(output_Nuclei,ft) &
|
||||||
'================','============','============','============','============'
|
'================','============','============','============','============'
|
||||||
write(output_Nuclei,*) &
|
write(output_Nuclei,*) &
|
||||||
' Atom Charge X Y Z '
|
' Atom Charge X Y Z '
|
||||||
write(output_Nuclei,ft) &
|
write(output_Nuclei,ft) &
|
||||||
'================','============','============','============','============'
|
'================','============','============','============','============'
|
||||||
do i=1,nucl_num
|
do i=1,nucl_num
|
||||||
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
|
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
|
||||||
nucl_coord(i,1)*a0, &
|
nucl_coord(i,1)*a0, &
|
||||||
nucl_coord(i,2)*a0, &
|
nucl_coord(i,2)*a0, &
|
||||||
nucl_coord(i,3)*a0
|
nucl_coord(i,3)*a0
|
||||||
enddo
|
enddo
|
||||||
write(output_Nuclei,ft) &
|
write(output_Nuclei,ft) &
|
||||||
'================','============','============','============','============'
|
'================','============','============','============','============'
|
||||||
write(output_Nuclei,'(A)') ''
|
write(output_Nuclei,'(A)') ''
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
IRP_IF MPI
|
IRP_IF MPI
|
||||||
include 'mpif.h'
|
include 'mpif.h'
|
||||||
integer :: ierr
|
integer :: ierr
|
||||||
call MPI_BCAST( nucl_coord, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
call MPI_BCAST( nucl_coord, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||||
if (ierr /= MPI_SUCCESS) then
|
if (ierr /= MPI_SUCCESS) then
|
||||||
stop 'Unable to read nucl_coord with MPI'
|
stop 'Unable to read nucl_coord with MPI'
|
||||||
endif
|
endif
|
||||||
IRP_ENDIF
|
IRP_ENDIF
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -146,29 +146,30 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
|
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
|
||||||
IF (disk_access_nuclear_repulsion.EQ.'Read') THEN
|
if (disk_access_nuclear_repulsion.EQ.'Read') then
|
||||||
LOGICAL :: has
|
logical :: has
|
||||||
if (mpi_master) then
|
|
||||||
call ezfio_has_nuclei_nuclear_repulsion(has)
|
if (mpi_master) then
|
||||||
if (has) then
|
call ezfio_has_nuclei_nuclear_repulsion(has)
|
||||||
call ezfio_get_nuclei_nuclear_repulsion(nuclear_repulsion)
|
if (has) then
|
||||||
else
|
call ezfio_get_nuclei_nuclear_repulsion(nuclear_repulsion)
|
||||||
print *, 'nuclei/nuclear_repulsion not found in EZFIO file'
|
else
|
||||||
stop 1
|
print *, 'nuclei/nuclear_repulsion not found in EZFIO file'
|
||||||
endif
|
stop 1
|
||||||
print*, 'Read nuclear_repulsion'
|
endif
|
||||||
endif
|
print*, 'Read nuclear_repulsion'
|
||||||
IRP_IF MPI
|
endif
|
||||||
include 'mpif.h'
|
IRP_IF MPI
|
||||||
integer :: ierr
|
include 'mpif.h'
|
||||||
call MPI_BCAST( nuclear_repulsion, 1, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
integer :: ierr
|
||||||
if (ierr /= MPI_SUCCESS) then
|
call MPI_BCAST( nuclear_repulsion, 1, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||||
stop 'Unable to read nuclear_repulsion with MPI'
|
if (ierr /= MPI_SUCCESS) then
|
||||||
endif
|
stop 'Unable to read nuclear_repulsion with MPI'
|
||||||
IRP_ENDIF
|
endif
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
|
||||||
ELSE
|
else
|
||||||
|
|
||||||
integer :: k,l
|
integer :: k,l
|
||||||
double precision :: Z12, r2, x(3)
|
double precision :: Z12, r2, x(3)
|
||||||
@ -187,17 +188,17 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
nuclear_repulsion *= 0.5d0
|
nuclear_repulsion *= 0.5d0
|
||||||
END IF
|
end if
|
||||||
|
|
||||||
call write_time(output_Nuclei)
|
call write_time(output_Nuclei)
|
||||||
call write_double(output_Nuclei,nuclear_repulsion, &
|
call write_double(output_Nuclei,nuclear_repulsion, &
|
||||||
'Nuclear repulsion energy')
|
'Nuclear repulsion energy')
|
||||||
|
|
||||||
IF (disk_access_nuclear_repulsion.EQ.'Write') THEN
|
if (disk_access_nuclear_repulsion.EQ.'Write') then
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
||||||
endif
|
endif
|
||||||
END IF
|
endif
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ character*(128), element_name, (78)]
|
BEGIN_PROVIDER [ character*(128), element_name, (78)]
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user