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quantum_package/plugins/Generators_restart/generators.irp.f

64 lines
1.5 KiB
Fortran
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use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators ]
implicit none
BEGIN_DOC
! Read the wave function
END_DOC
integer :: i
integer, save :: ifirst = 0
double precision :: norm
if(ifirst == 0)then
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call ezfio_get_determinants_n_det(N_det_generators)
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ifirst = 1
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else
print*,'PB in generators restart !!!'
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endif
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call write_int(6,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det_generators) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det_generators,N_states) ]
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implicit none
BEGIN_DOC
! read wf
!
END_DOC
integer :: i, k
integer, save :: ifirst = 0
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double precision, allocatable :: psi_coef_read(:,:)
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if(ifirst == 0)then
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call read_dets(psi_det_generators,N_int,N_det_generators)
allocate (psi_coef_read(N_det_generators,N_states))
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
psi_coef_generators(i,k) = psi_coef_read(i,k)
enddo
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enddo
ifirst = 1
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deallocate(psi_coef_read)
else
print*,'PB in generators restart !!!'
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endif
END_PROVIDER
BEGIN_PROVIDER [ integer, size_select_max]
implicit none
BEGIN_DOC
! Size of the select_max array
END_DOC
size_select_max = 10000
END_PROVIDER
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
implicit none
BEGIN_DOC
! Memo to skip useless selectors
END_DOC
select_max = huge(1.d0)
END_PROVIDER