mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
127 lines
3.3 KiB
Fortran
127 lines
3.3 KiB
Fortran
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use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators_restart ]
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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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integer, save :: ifirst = 0
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!if(ifirst == 0)then
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PROVIDE ezfio_filename
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call ezfio_has_determinants_n_det(exists)
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print*,'exists = ',exists
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if(.not.exists)then
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print*,'The OSOCI needs a restart WF'
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print*,'There are none in the EZFIO file ...'
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print*,'Stopping ...'
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stop
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endif
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print*,'passed N_det_generators_restart'
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call ezfio_get_determinants_n_det(N_det_generators_restart)
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ASSERT (N_det_generators_restart > 0)
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ifirst = 1
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!endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_restart, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2) ]
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implicit none
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BEGIN_DOC
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! The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
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! is empty
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END_DOC
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integer :: i
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logical :: exists
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character*64 :: label
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integer, save :: ifirst = 0
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!if(ifirst == 0)then
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provide N_det_generators_restart
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if(.True.)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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endif
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endif
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endif
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endif
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if(.not.exists)then
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print*,'The OSOCI needs a restart WF'
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print*,'There are none in the EZFIO file ...'
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print*,'Stopping ...'
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stop
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endif
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print*,'passed psi_det_generators_restart'
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call read_dets(psi_det_generators_restart,N_int,N_det_generators_restart)
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do i = 1, N_int
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ref_generators_restart(i,1) = psi_det_generators_restart(i,1,1)
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ref_generators_restart(i,2) = psi_det_generators_restart(i,2,1)
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enddo
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endif
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ifirst = 1
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!endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_coef_generators_restart, (psi_det_size,N_states_diag) ]
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implicit none
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BEGIN_DOC
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! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
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! is empty
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END_DOC
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integer :: i,k, N_int2
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logical :: exists
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double precision, allocatable :: psi_coef_read(:,:)
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character*(64) :: label
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integer, save :: ifirst = 0
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!if(ifirst == 0)then
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psi_coef_generators_restart = 0.d0
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do i=1,N_states_diag
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psi_coef_generators_restart(i,i) = 1.d0
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enddo
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call ezfio_has_determinants_psi_coef(exists)
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if(.not.exists)then
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print*,'The OSOCI needs a restart WF'
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print*,'There are none in the EZFIO file ...'
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print*,'Stopping ...'
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stop
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endif
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print*,'passed psi_coef_generators_restart'
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if (exists) then
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allocate (psi_coef_read(N_det_generators_restart,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_generators_restart
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psi_coef_generators_restart(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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ifirst = 1
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!endif
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END_PROVIDER
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