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93 lines
2.1 KiB
Fortran
93 lines
2.1 KiB
Fortran
subroutine htc_bi_ortho_calc_tdav(v, u, N_st, sze)
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use bitmasks
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BEGIN_DOC
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! Application of H_TC on a vector
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!
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! v(i,istate) = \sum_j u(j,istate) H_TC(i,j), with:
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! H_TC(i,j) = < Di | H_TC | Dj >
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!
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END_DOC
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implicit none
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integer, intent(in) :: N_st, sze
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double precision, intent(in) :: u(sze,N_st)
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double precision, intent(inout) :: v(sze,N_st)
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integer :: i, j, istate
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double precision :: htot
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PROVIDE N_int
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PROVIDE psi_det
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! TODO : transform it with the bi-linear representation in terms of alpha-beta.
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i = 1
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j = 1
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
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v = 0.d0
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!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
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!$OMP SHARED(N_st, sze, N_int, psi_det, u, v) &
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!$OMP PRIVATE(istate, i, j, htot)
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do istate = 1, N_st
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do i = 1, sze
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do j = 1, sze
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
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v(i,istate) = v(i,istate) + htot * u(j,istate)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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end
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subroutine htcdag_bi_ortho_calc_tdav(v, u, N_st, sze)
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use bitmasks
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BEGIN_DOC
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! Application of (H_TC)^dagger on a vector
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!
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! v(i,istate) = \sum_j u(j,istate) H_TC(j,i), with:
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! H_TC(i,j) = < Di | H_TC | Dj >
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!
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END_DOC
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implicit none
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integer, intent(in) :: N_st, sze
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double precision, intent(in) :: u(sze,N_st)
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double precision, intent(inout) :: v(sze,N_st)
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integer :: i, j, istate
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double precision :: htot
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PROVIDE N_int
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PROVIDE psi_det
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i = 1
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j = 1
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,j), N_int, htot)
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v = 0.d0
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!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
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!$OMP SHARED(N_st, sze, N_int, psi_det, u, v) &
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!$OMP PRIVATE(istate, i, j, htot)
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do istate = 1, N_st
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do i = 1, sze
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do j = 1, sze
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call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
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v(i,istate) = v(i,istate) + htot * u(j,istate)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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end
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