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https://github.com/LCPQ/quantum_package
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158 lines
3.5 KiB
Fortran
158 lines
3.5 KiB
Fortran
subroutine set_generators_to_psi_det
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implicit none
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BEGIN_DOC
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! subroutines that sets psi_det_generators to
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! the current psi_det
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END_DOC
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N_det_generators = N_det
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integer :: i,k
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do i=1,N_det_generators
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_det(k,1,i)
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psi_det_generators(k,2,i) = psi_det(k,2,i)
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enddo
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do k = 1, N_states
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psi_coef_generators(i,k) = psi_coef(i,k)
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enddo
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enddo
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touch N_det_generators psi_coef_generators psi_det_generators
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end
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subroutine set_generators_as_input_psi(ndet_input,psi_det_input,psi_coef_input)
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implicit none
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integer, intent(in) :: ndet_input
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integer(bit_kind), intent(in) :: psi_det_input(N_int,2,ndet_input)
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double precision, intent(in) :: psi_coef_input(ndet_input,N_states)
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BEGIN_DOC
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! subroutines that sets psi_det_generators to
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! the current psi_det
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END_DOC
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N_det_generators = ndet_input
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integer :: i,k
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do i=1,N_det_generators
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_det_input(k,1,i)
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psi_det_generators(k,2,i) = psi_det_input(k,2,i)
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enddo
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do k = 1, N_states
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psi_coef_generators(i,k) = psi_coef_input(i,k)
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enddo
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enddo
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touch N_det_generators psi_coef_generators psi_det_generators
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end
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subroutine set_psi_det_as_input_psi(ndet_input,psi_det_input,psi_coef_input)
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implicit none
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integer, intent(in) :: ndet_input
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integer(bit_kind), intent(in) :: psi_det_input(N_int,2,ndet_input)
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double precision, intent(in) :: psi_coef_input(ndet_input,N_states)
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BEGIN_DOC
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! subroutines that sets psi_det_generators to
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! the current psi_det
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END_DOC
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N_det= ndet_input
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if (psi_det_size < N_det) then
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psi_det_size = N_det
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TOUCH psi_det_size
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endif
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integer :: i,k
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do i=1,N_det
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do k=1,N_int
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psi_det(k,1,i) = psi_det_input(k,1,i)
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psi_det(k,2,i) = psi_det_input(k,2,i)
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enddo
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do k = 1, N_states
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psi_coef(i,k) = psi_coef_input(i,k)
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enddo
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enddo
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soft_touch N_det psi_coef psi_det
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end
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subroutine set_psi_det_to_generators
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implicit none
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BEGIN_DOC
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! subroutines that sets psi_det_generators to
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! the current psi_det
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END_DOC
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N_det= N_det_generators
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integer :: i,k
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do i = 1, psi_det_size
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do k=1,N_int
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psi_det(k,1,i) = 0_bit_kind
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psi_det(k,2,i) = 0_bit_kind
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enddo
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do k = 1, N_states
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psi_coef(i,k) = 0.d0
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enddo
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enddo
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do i=1,N_det_generators
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do k=1,N_int
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psi_det(k,1,i) = psi_det_generators(k,1,i)
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psi_det(k,2,i) = psi_det_generators(k,2,i)
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enddo
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do k = 1, N_states
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psi_coef(i,k) = psi_coef_generators(i,k)
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enddo
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enddo
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touch N_det psi_coef psi_det
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end
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subroutine set_generators_to_generators_restart
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implicit none
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BEGIN_DOC
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! subroutines that sets psi_det_generators to
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! the current psi_det
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END_DOC
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N_det_generators = N_det_generators_restart
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integer :: i,k
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do i=1,N_det_generators
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_det_generators_restart(k,1,i)
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psi_det_generators(k,2,i) = psi_det_generators_restart(k,2,i)
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enddo
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do k = 1, N_states
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psi_coef_generators(i,k) = psi_coef_generators_restart(i,k)
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enddo
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enddo
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touch N_det_generators psi_coef_generators psi_det_generators
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end
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subroutine set_psi_det_to_generators_restart
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implicit none
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BEGIN_DOC
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! subroutines that sets psi_det_generators to
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! the current psi_det
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END_DOC
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N_det = N_det_generators_restart
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integer :: i,k
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do i=1,N_det_generators
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do k=1,N_int
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psi_det(k,1,i) = psi_det_generators_restart(k,1,i)
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psi_det(k,2,i) = psi_det_generators_restart(k,2,i)
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enddo
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do k = 1, N_states
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psi_coef(i,k) = psi_coef_generators_restart(i,k)
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enddo
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enddo
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touch N_det psi_coef psi_det
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end
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