mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Inactives deactivated in MRCC
This commit is contained in:
parent
e0183e998c
commit
2d9b3573b1
@ -23,33 +23,39 @@
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allocate(pathTo(N_det_non_ref))
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allocate(pathTo(N_det_non_ref))
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pathTo(:) = 0
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pathTo(:) = 0
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is_active_exc(:) = .false.
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is_active_exc(:) = .True.
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n_exc_active = 0
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n_exc_active = 0
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do hh = 1, hh_shortcut(0)
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! do hh = 1, hh_shortcut(0)
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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! do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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do II = 1, N_det_ref
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! do II = 1, N_det_ref
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!
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! call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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! if(.not. ok) cycle
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!
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! call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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! if(.not. ok) cycle
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!
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! ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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! if(ind == -1) cycle
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!
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! logical, external :: is_a_two_holes_two_particles
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! if (is_a_two_holes_two_particles(myDet)) then
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! is_active_exc(pp) = .False.
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! endif
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call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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! ind = psi_non_ref_sorted_idx(ind)
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if(.not. ok) cycle
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! if(pathTo(ind) == 0) then
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! pathTo(ind) = pp
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! else
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! is_active_exc(pp) = .true.
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! is_active_exc(pathTo(ind)) = .true.
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! end if
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call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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! end do
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if(.not. ok) cycle
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! end do
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! end do
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind == -1) cycle
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ind = psi_non_ref_sorted_idx(ind)
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if(pathTo(ind) == 0) then
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pathTo(ind) = pp
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else
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is_active_exc(pp) = .true.
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is_active_exc(pathTo(ind)) = .true.
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end if
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end do
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end do
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end do
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!is_active_exc=.true.
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do hh = 1, hh_shortcut(0)
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do hh = 1, hh_shortcut(0)
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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if(is_active_exc(pp)) then
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if(is_active_exc(pp)) then
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@ -66,6 +72,32 @@
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ logical, has_a_unique_parent, (N_det_non_ref) ]
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implicit none
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BEGIN_DOC
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! True if the determinant in the non-reference has a unique parent
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END_DOC
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integer :: i,j,n
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integer :: degree
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do j=1,N_det_non_ref
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has_a_unique_parent(j) = .True.
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n=0
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do i=1,N_det_ref
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call get_excitation_degree(psi_ref(1,1,i), psi_non_ref(1,1,j), degree, N_int)
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if (degree < 2) then
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n = n+1
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if (n > 1) then
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has_a_unique_parent(j) = .False.
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exit
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endif
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_exc_active_sze ]
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BEGIN_PROVIDER [ integer, n_exc_active_sze ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -95,7 +127,7 @@ END_PROVIDER
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!$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)&
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!$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)&
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!$OMP shared(hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, &
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!$OMP shared(hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, &
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!$OMP psi_non_ref_sorted_idx, psi_ref, N_det_ref, N_states)&
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!$OMP psi_non_ref_sorted_idx, psi_ref, N_det_ref, N_states)&
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!$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
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!$OMP shared(active_hh_idx, active_pp_idx, n_exc_active)&
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!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
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!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
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allocate(lref(N_det_non_ref))
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allocate(lref(N_det_non_ref))
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!$OMP DO schedule(dynamic)
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!$OMP DO schedule(dynamic)
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@ -693,12 +693,12 @@ END_PROVIDER
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double precision :: phase
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double precision :: phase
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double precision, allocatable :: rho_mrcc_init(:)
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double precision, allocatable :: rho_mrcc_inact(:)
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integer :: a_coll, at_roww
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integer :: a_coll, at_roww
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print *, "TI", hh_nex, N_det_non_ref
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print *, "TI", hh_nex, N_det_non_ref
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allocate(rho_mrcc_init(N_det_non_ref))
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allocate(rho_mrcc_inact(N_det_non_ref))
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allocate(x_new(hh_nex))
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allocate(x_new(hh_nex))
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allocate(x(hh_nex), AtB(hh_nex))
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allocate(x(hh_nex), AtB(hh_nex))
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@ -710,7 +710,7 @@ END_PROVIDER
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!$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
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!$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
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!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
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!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
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!$OMP DO schedule(dynamic, 100)
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!$OMP DO schedule(static, 100)
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do at_roww = 1, n_exc_active ! hh_nex
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do at_roww = 1, n_exc_active ! hh_nex
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at_row = active_pp_idx(at_roww)
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at_row = active_pp_idx(at_roww)
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do i=1,active_excitation_to_determinants_idx(0,at_roww)
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do i=1,active_excitation_to_determinants_idx(0,at_roww)
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@ -729,7 +729,7 @@ END_PROVIDER
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X(a_col) = AtB(a_col)
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X(a_col) = AtB(a_col)
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end do
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end do
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rho_mrcc_init = 0d0
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rho_mrcc_inact(:) = 0d0
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allocate(lref(N_det_ref))
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allocate(lref(N_det_ref))
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do hh = 1, hh_shortcut(0)
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do hh = 1, hh_shortcut(0)
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@ -753,19 +753,15 @@ END_PROVIDER
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X(pp) = AtB(pp)
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X(pp) = AtB(pp)
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do II=1,N_det_ref
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do II=1,N_det_ref
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if(lref(II) > 0) then
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if(lref(II) > 0) then
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rho_mrcc_init(lref(II)) = psi_ref_coef(II,s) * X(pp)
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rho_mrcc_inact(lref(II)) = psi_ref_coef(II,s) * X(pp)
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else if(lref(II) < 0) then
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else if(lref(II) < 0) then
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rho_mrcc_init(-lref(II)) = -psi_ref_coef(II,s) * X(pp)
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rho_mrcc_inact(-lref(II)) = -psi_ref_coef(II,s) * X(pp)
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end if
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end if
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end do
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end do
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end do
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end do
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end do
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end do
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deallocate(lref)
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deallocate(lref)
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = rho_mrcc_init(i)
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enddo
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x_new = x
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x_new = x
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double precision :: factor, resold
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double precision :: factor, resold
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@ -793,7 +789,10 @@ END_PROVIDER
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print *, k, res, 1.d0 - res/resold
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print *, k, res, 1.d0 - res/resold
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endif
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endif
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if ( (res < 1d-10).or.(res/resold > 0.99d0) ) then
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if ( res < 1d-10 ) then
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exit
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endif
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if ( (res/resold > 0.99d0) ) then
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exit
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exit
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endif
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endif
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resold = res
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resold = res
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@ -802,38 +801,60 @@ END_PROVIDER
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dIj_unique(1:size(X), s) = X(1:size(X))
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dIj_unique(1:size(X), s) = X(1:size(X))
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print *, k, res, 1.d0 - res/resold
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print *, k, res, 1.d0 - res/resold
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enddo
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do s=1,N_states
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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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do a_coll=1,n_exc_active
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do a_coll=1,n_exc_active
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a_col = active_pp_idx(a_coll)
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a_col = active_pp_idx(a_coll)
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do j=1,N_det_non_ref
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do j=1,N_det_non_ref
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i = active_excitation_to_determinants_idx(j,a_coll)
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i = active_excitation_to_determinants_idx(j,a_coll)
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if (i==0) exit
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if (i==0) exit
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if (rho_mrcc_inact(i) /= 0.d0) then
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call debug_det(psi_non_ref(1,1,i),N_int)
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stop
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endif
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rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
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rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
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enddo
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enddo
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end do
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end do
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norm = 0.d0
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double precision :: norm2_ref, norm2_inact, a, b, c, Delta
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do i=1,N_det_non_ref
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! Psi = Psi_ref + Psi_inactive + f*Psi_active
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norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
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! Find f to normalize Psi
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enddo
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! Norm now contains the norm of A.X
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norm2_ref = 0.d0
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do i=1,N_det_ref
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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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norm2_ref = norm2_ref + psi_ref_coef(i,s)*psi_ref_coef(i,s)
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enddo
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enddo
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! Norm now contains the norm of Psi + A.X
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a = 0.d0
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do i=1,N_det_non_ref
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a = a + rho_mrcc(i,s)*rho_mrcc(i,s)
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enddo
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norm = a + norm2_ref
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print *, "norm : ", sqrt(norm)
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print *, "norm : ", sqrt(norm)
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norm = sqrt((1.d0-norm2_ref)/a)
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! Renormalize Psi+A.X
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = rho_mrcc(i,s) * norm
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enddo
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enddo
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!norm = norm2_ref
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!do i=1,N_det_non_ref
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! norm = norm + rho_mrcc(i,s)**2
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!enddo
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!print *, 'check', norm
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!stop
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do s=1,N_states
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norm = 0.d0
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norm = 0.d0
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double precision :: f, g, gmax
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double precision :: f, g, gmax
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gmax = 1.d0*maxval(dabs(psi_non_ref_coef(:,s)))
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gmax = maxval(dabs(psi_non_ref_coef(:,s)))
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do i=1,N_det_non_ref
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do i=1,N_det_non_ref
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if (lambda_type == 2) then
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if (lambda_type == 2) then
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f = 1.d0
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f = 1.d0
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@ -845,41 +866,22 @@ END_PROVIDER
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f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
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f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
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! Avoid numerical instabilities
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! Avoid numerical instabilities
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! g = 1.d0+dabs(gmax / psi_non_ref_coef(i,s) )
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g = 2.d0+100.d0*exp(-20.d0*dabs(psi_non_ref_coef(i,s)/gmax))
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g = 2.d0+100.d0*exp(-20.d0*dabs(psi_non_ref_coef(i,s)/gmax))
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f = min(f, g)
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f = min(f, g)
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f = max(f,-g)
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f = max(f,-g)
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endif
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endif
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norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
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norm = norm + (rho_mrcc(i,s)*f)**2
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rho_mrcc(i,s) = f
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rho_mrcc(i,s) = f
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enddo
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enddo
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! norm now contains the norm of |T.Psi_0>
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! rho_mrcc now contains the mu_i factors
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! rho_mrcc now contains the f factors
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f = 1.d0/norm
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! f now contains 1/ <T.Psi_0|T.Psi_0>
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norm = 0.d0
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do i=1,N_det_non_ref
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norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s)
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enddo
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! norm now contains <Psi_SD|Psi_SD>
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f = dsqrt(f*norm)
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! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
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print *, 'norm of |T Psi_0> = ', dsqrt(norm)
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print *, 'norm of |T Psi_0> = ', dsqrt(norm)
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norm = norm*f
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if (norm > 1.d0) then
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if (dsqrt(norm) > 1.d0) then
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stop 'Error : Norm of the SD larger than the norm of the reference.'
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stop 'Error : Norm of the SD larger than the norm of the reference.'
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endif
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endif
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = rho_mrcc(i,s) * f
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enddo
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! rho_mrcc now contains the product of the scaling factors and the
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! normalization constant
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end do
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end do
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END_PROVIDER
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END_PROVIDER
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@ -30,13 +30,13 @@ subroutine run
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if (occupation(i) > 1.999d0) then
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if (occupation(i) > 1.999d0) then
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class(0,1) += 1
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class(0,1) += 1
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class( class(0,1), 1) = i
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class( class(0,1), 1) = i
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else if (occupation(i) > 1.95d0) then
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else if (occupation(i) > 1.97d0) then
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class(0,2) += 1
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class(0,2) += 1
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class( class(0,2), 2) = i
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class( class(0,2), 2) = i
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else if (occupation(i) < 0.001d0) then
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else if (occupation(i) < 0.001d0) then
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class(0,5) += 1
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class(0,5) += 1
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class( class(0,5), 5) = i
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class( class(0,5), 5) = i
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else if (occupation(i) < 0.01d0) then
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else if (occupation(i) < 0.03d0) then
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class(0,4) += 1
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class(0,4) += 1
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class( class(0,4), 4) = i
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class( class(0,4), 4) = i
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else
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else
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@ -38,7 +38,7 @@ use bitmasks
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|||||||
do p=hh_shortcut(h), hh_shortcut(h+1)-1
|
do p=hh_shortcut(h), hh_shortcut(h+1)-1
|
||||||
call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
|
call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
|
||||||
if(ok) n = n + 1
|
if(ok) n = n + 1
|
||||||
if(n > N_det_non_ref) stop "MRCC..."
|
if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
|
||||||
end do
|
end do
|
||||||
n = n - 1
|
n = n - 1
|
||||||
|
|
||||||
|
@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
|
|||||||
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
ezfio set mrcepa0 n_it_max_dressed_ci 3
|
||||||
qp_run $EXE $INPUT
|
qp_run $EXE $INPUT
|
||||||
energy="$(ezfio get mrcepa0 energy_pt2)"
|
energy="$(ezfio get mrcepa0 energy_pt2)"
|
||||||
eq $energy -76.2381673136696 2.e-4
|
eq $energy -76.2381754078899 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "MRSC2 H2O cc-pVDZ" {
|
@test "MRSC2 H2O cc-pVDZ" {
|
||||||
|
Loading…
Reference in New Issue
Block a user