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https://github.com/LCPQ/quantum_package
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Refactoring MRCC
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@ -225,6 +225,7 @@ logical function is_generable(det1, det2, Nint)
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integer, external :: searchExc
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logical, external :: excEq
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double precision :: phase
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integer*2 :: tmp_array(4)
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is_generable = .false.
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call get_excitation(det1, det2, exc, degree, phase, Nint)
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@ -247,19 +248,20 @@ logical function is_generable(det1, det2, Nint)
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end if
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if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
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f = searchExc(hh_exists(1,1), (/s1, h1, s2, h2/), hh_shortcut(0))
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tmp_array = (/s1, h1, s2, h2/)
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else
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f = searchExc(hh_exists(1,1), (/s2, h2, s1, h1/), hh_shortcut(0))
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tmp_array = (/s2, h2, s1, h1/)
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end if
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if(f == -1) return
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f = searchExc(hh_exists(1,1), tmp_array, hh_shortcut(0))
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if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
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f = searchExc(pp_exists(1,hh_shortcut(f)), (/s1, p1, s2, p2/), hh_shortcut(f+1)-hh_shortcut(f))
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tmp_array = (/s1, p1, s2, p2/)
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else
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f = searchExc(pp_exists(1,hh_shortcut(f)), (/s2, p2, s1, p1/), hh_shortcut(f+1)-hh_shortcut(f))
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tmp_array = (/s2, p2, s1, p1/)
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end if
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f = searchExc(pp_exists(1,hh_shortcut(f)), tmp_array, hh_shortcut(f+1)-hh_shortcut(f))
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if(f /= -1) is_generable = .true.
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is_generable = (f /= -1)
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end function
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@ -543,14 +545,15 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1, N_states) ]
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&BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ]
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implicit none
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logical :: ok
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integer :: i, j, k, s, II, pp, hh, ind, wk, nex, a_col, at_row
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integer, external :: searchDet, unsortedSearchDet
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integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
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integer :: N, INFO, AtA_size, r1, r2
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double precision , allocatable:: B(:), AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
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double precision :: t, norm, cx
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double precision , allocatable :: AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
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double precision :: t, norm, cx, res
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integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
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@ -561,7 +564,7 @@ BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1,
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allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!!
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allocate(x(nex), AtB(nex))
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allocate(A_val_mwen(nex), A_ind_mwen(nex))
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allocate(N_col(nex), col_shortcut(nex), B(N_det_non_ref))
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allocate(N_col(nex), col_shortcut(nex))
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allocate (x_new(nex))
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do s = 1, N_states
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@ -571,13 +574,10 @@ BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1,
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AtA_ind = 0
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AtA_val = 0d0
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x = 0d0
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AtB = 0d0
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A_val_mwen = 0d0
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A_ind_mwen = 0
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N_col = 0
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col_shortcut = 0
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B = 0d0
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x_new = 0d0
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!$OMP PARALLEL DO schedule(static,10) default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
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!$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)&
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@ -661,66 +661,70 @@ BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1,
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end if
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end do
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x = AtB
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if(AtA_size > size(AtA_val)) stop "SIZA"
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print *, "ATA SIZE", ata_size
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integer :: iproc, omp_get_thread_num
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iproc = omp_get_thread_num()
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do i=1,nex
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x_new(i) = 0.D0
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x(i) = AtB(i)
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enddo
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do k=0,100000
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!$OMP PARALLEL DO default(shared)
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do i=1,nex
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x_new(i) = AtB(i)
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enddo
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!$OMP PARALLEL default(shared) private(cx, i, j, a_col)
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!$OMP PARALLEL DO default(shared) private(cx, i)
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!$OMP DO
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = 0.d0
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enddo
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!$OMP END DO
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!$OMP DO
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do a_col = 1, nex
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cx = 0d0
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do i=col_shortcut(a_col), col_shortcut(a_col) + N_col(a_col) - 1
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cx += x(AtA_ind(i)) * AtA_val(i)
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cx = cx + x(AtA_ind(i)) * AtA_val(i)
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end do
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x_new(a_col) += cx
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x_new(a_col) = AtB(a_col) + cx
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end do
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!$OMP END PARALLEL DO
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double precision :: norm_cas
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norm_cas = 0d0
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do i = 1, N_det_ref
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norm_cas += psi_ref_coef(i,s)**2
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!$OMP END DO
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!$OMP END PARALLEL
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res = 0.d0
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do a_col=1,nex
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do j=1,N_det_non_ref
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i = A_ind(j,a_col)
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if (i==0) exit
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rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_col) * X_new(a_col)
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enddo
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norm = 0d0
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t = 0d0
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do j=1, size(X)
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t = t + X_new(j) * X_new(j)
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res = res + (X_new(a_col) - X(a_col))**2
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X(a_col) = X_new(a_col)
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end do
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t = (1d0 - norm_cas ) / t
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x_new = x_new * sqrt(t)
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do j=1, size(X)
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norm += (X_new(j) - X(j))**2
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x(j) = x_new(j)
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end do
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if(mod(k, 100) == 0) then
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print *, "residu ", k, norm, "norm t", sqrt(t)
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print *, "residu ", k, res
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end if
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if(norm < 1d-16) exit
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if(res < 1d-16) exit
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end do
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print *, "CONVERGENCE : ", norm
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norm = 0.d0
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do i=1,N_det_non_ref
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norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
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enddo
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do i=1,N_det_ref
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norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
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enddo
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print *, k, "res : ", res, "norm : ", sqrt(norm)
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dIj_unique(:size(X), s) = X(:)
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
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enddo
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end do
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print *, "done"
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END_PROVIDER
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@ -767,6 +771,7 @@ double precision function get_dij(det1, det2, s, Nint)
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integer, external :: searchExc
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logical, external :: excEq
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double precision :: phase
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integer*2 :: tmp_array(4)
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get_dij = 0d0
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call get_excitation(det1, det2, exc, degree, phase, Nint)
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@ -787,17 +792,20 @@ double precision function get_dij(det1, det2, s, Nint)
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end if
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if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
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f = searchExc(hh_exists(1,1), (/s1, h1, s2, h2/), hh_shortcut(0))
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tmp_array = (/s1, h1, s2, h2/)
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else
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f = searchExc(hh_exists(1,1), (/s2, h2, s1, h1/), hh_shortcut(0))
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tmp_array = (/s2, h2, s1, h1/)
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end if
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f = searchExc(hh_exists(1,1), tmp_array, hh_shortcut(0))
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if(f == -1) return
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if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
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t = searchExc(pp_exists(1,hh_shortcut(f)), (/s1, p1, s2, p2/), hh_shortcut(f+1)-hh_shortcut(f))
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tmp_array = (/s1, p1, s2, p2/)
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else
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t = searchExc(pp_exists(1,hh_shortcut(f)), (/s2, p2, s1, p1/), hh_shortcut(f+1)-hh_shortcut(f))
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tmp_array = (/s2, p2, s1, p1/)
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end if
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t = searchExc(pp_exists(1,hh_shortcut(f)), tmp_array, hh_shortcut(f+1)-hh_shortcut(f))
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if(t /= -1) then
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get_dij = dIj_unique(t - 1 + hh_shortcut(f), s)
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