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@ -13,7 +13,7 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weights adjusted along the selection to make the variances
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! Weights adjusted along the selection to make the variances
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! of each state coincide.
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END_DOC
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variance_match_weight(:) = 1.d0
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@ -46,10 +46,10 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
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i_iter = 1
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endif
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dt = 4.d0
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dt = 4.d0
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do k=1,N_st
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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avg = sum(rpt2(1:N_st)) / dble(N_st)
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@ -90,7 +90,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
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case (1)
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print *, 'Using 1/c_max^2 weight in selection'
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selection_weight(1:N_states) = c0_weight(1:N_states)
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selection_weight(1:N_states) = c0_weight(1:N_states)
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case (2)
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print *, 'Using pt2-matching weight in selection'
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@ -114,7 +114,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
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print *, '# var weight ', real(variance_match_weight(:),4)
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case (6)
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print *, 'Using CI coefficient-based selection'
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print *, 'Using CI coefficient-based selection'
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selection_weight(1:N_states) = c0_weight(1:N_states)
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case (7)
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@ -289,34 +289,34 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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monoAdo = .true.
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monoBdo = .true.
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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enddo
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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integer :: l_a, nmax, idx
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integer, allocatable :: indices(:), exc_degree(:), iorder(:)
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allocate (indices(N_det), &
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exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
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k=1
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do i=1,N_det_alpha_unique
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call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
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psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
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enddo
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do j=1,N_det_beta_unique
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call get_excitation_degree_spin(psi_det_beta_unique(1,j), &
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psi_det_generators(1,2,i_generator), nt, N_int)
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@ -332,12 +332,12 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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endif
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enddo
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enddo
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do i=1,N_det_beta_unique
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call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
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psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
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enddo
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do j=1,N_det_alpha_unique
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call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
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psi_det_generators(1,1,i_generator), nt, N_int)
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@ -356,7 +356,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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endif
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enddo
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enddo
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deallocate(exc_degree)
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nmax=k-1
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@ -366,18 +366,18 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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enddo
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call isort(indices,iorder,nmax)
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deallocate(iorder)
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! Start with 32 elements. Size will double along with the filtering.
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allocate(preinteresting(0:32), prefullinteresting(0:32), &
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interesting(0:32), fullinteresting(0:32))
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preinteresting(:) = 0
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prefullinteresting(:) = 0
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do i=1,N_int
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negMask(i,1) = not(psi_det_generators(i,1,i_generator))
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negMask(i,2) = not(psi_det_generators(i,2,i_generator))
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end do
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do k=1,nmax
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i = indices(k)
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
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@ -388,10 +388,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 4) then
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if(i <= N_det_selectors) then
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sze = preinteresting(0)
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sze = preinteresting(0)
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if (sze+1 == size(preinteresting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = preinteresting(0:sze)
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@ -403,7 +403,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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preinteresting(0) = sze+1
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preinteresting(sze+1) = i
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else if(nt <= 2) then
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sze = prefullinteresting(0)
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sze = prefullinteresting(0)
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if (sze+1 == size(prefullinteresting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = prefullinteresting(0:sze)
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@ -422,17 +422,17 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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! !$OMP CRITICAL
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! print *, 'Step1: ', i_generator, preinteresting(0)
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! !$OMP END CRITICAL
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allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
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allocate (mat(N_states, mo_num, mo_num))
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maskInd = -1
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integer :: nb_count, maskInd_save
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logical :: monoBdo_save
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logical :: found
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do s1=1,2
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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found = .False.
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monoBdo_save = monoBdo
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maskInd_save = maskInd
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@ -447,21 +447,21 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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enddo
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if(s1 /= s2) monoBdo = .false.
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enddo
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if (.not.found) cycle
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monoBdo = monoBdo_save
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maskInd = maskInd_save
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h1 = hole_list(i1,s1)
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call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
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negMask = not(pmask)
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interesting(0) = 0
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fullinteresting(0) = 0
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do ii=1,preinteresting(0)
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i = preinteresting(ii)
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i = preinteresting(ii)
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select case (N_int)
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case (1)
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
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@ -515,9 +515,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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endif
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end do
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end select
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if(nt <= 4) then
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sze = interesting(0)
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sze = interesting(0)
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if (sze+1 == size(interesting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = interesting(0:sze)
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@ -529,7 +529,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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interesting(0) = sze+1
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interesting(sze+1) = i
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if(nt <= 2) then
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sze = fullinteresting(0)
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sze = fullinteresting(0)
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if (sze+1 == size(fullinteresting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = fullinteresting(0:sze)
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@ -542,9 +542,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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fullinteresting(sze+1) = i
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end if
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end if
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end do
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do ii=1,prefullinteresting(0)
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i = prefullinteresting(ii)
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nt = 0
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@ -560,7 +560,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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end do
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if(nt <= 2) then
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sze = fullinteresting(0)
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sze = fullinteresting(0)
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if (sze+1 == size(fullinteresting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = fullinteresting(0:sze)
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@ -577,7 +577,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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allocate (fullminilist (N_int, 2, fullinteresting(0)), &
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minilist (N_int, 2, interesting(0)) )
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if(pert_2rdm)then
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allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
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allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
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do i=1,fullinteresting(0)
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do j = 1, N_states
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coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
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@ -588,7 +588,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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do i=1,fullinteresting(0)
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fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i))
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enddo
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do i=1,interesting(0)
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minilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,interesting(i))
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enddo
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@ -624,21 +624,21 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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monoAdo = .false.
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end if
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end if
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maskInd = maskInd + 1
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if(mod(maskInd, csubset) == (subset-1)) then
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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! !$OMP CRITICAL
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! print *, 'Step3: ', i_generator, h1, interesting(0)
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! !$OMP END CRITICAL
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
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if(.not.pert_2rdm)then
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
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else
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else
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call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
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endif
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end if
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@ -682,7 +682,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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double precision, allocatable :: values(:)
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integer, allocatable :: keys(:,:)
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integer :: nkeys
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if(sp == 3) then
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s1 = 1
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@ -712,7 +712,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! to a determinant of the future. In that case, the determinant will be
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! detected as already generated when generating in the future with a
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! double excitation.
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!
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!
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! if (.not.do_singles) then
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! if ((h1 == p1) .or. (h2 == p2)) then
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! cycle
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@ -783,6 +783,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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norm(istate) = norm(istate) + coef * coef
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!!!DEBUG
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! pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
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!
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! integer :: k
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! double precision :: alpha_h_psi_2,hij
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! alpha_h_psi_2 = 0.d0
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@ -792,7 +794,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! enddo
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! if(dabs(alpha_h_psi_2 - alpha_h_psi).gt.1.d-12)then
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! call debug_det(psi_det_generators(1,1,i_generator),N_int)
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! call debug_det(det,N_int)
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! call debug_det(det,N_int)
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! print*,'alpha_h_psi,alpha_h_psi_2 = ',alpha_h_psi,alpha_h_psi_2
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! stop
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! endif
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@ -816,7 +818,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if(pseudo_sym)then
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if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
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if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
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w = 0.d0
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endif
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endif
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@ -857,7 +859,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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negMask(i,2) = not(mask(i,2))
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end do
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do i=1, N_sel
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do i=1, N_sel
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if (interesting(i) < 0) then
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stop 'prefetch interesting(i) and det(i)'
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endif
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@ -1210,7 +1212,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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endif
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end if
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! enddo
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!
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!
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putj = p2
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! do puti=1,mo_num !HOT
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if(.not. banned(putj,puti,bant)) then
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@ -1573,15 +1575,15 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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integer :: i, j, s, h1, h2, p1, p2, puti, putj
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double precision :: hij, phase
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double precision, external :: get_phase_bi, mo_two_e_integral
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logical :: ok
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integer :: bant
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bant = 1
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if(sp == 3) then ! AB
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h1 = p(1,1)
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@ -1619,7 +1621,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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end do
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end do
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end if
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end
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end
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subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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use bitmasks
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@ -1639,27 +1641,27 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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logical, allocatable :: lbanned(:,:)
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
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integer :: hfix, pfix, h1, h2, p1, p2, ib
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integer, parameter :: turn2(2) = (/2,1/)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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allocate (lbanned(mo_num, 2))
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lbanned = bannedOrb
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do i=1, p(0,1)
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lbanned(p(i,1), 1) = .true.
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end do
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do i=1, p(0,2)
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lbanned(p(i,2), 2) = .true.
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end do
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ma = 1
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if(p(0,2) >= 2) ma = 2
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mi = turn2(ma)
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bant = 1
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if(sp == 3) then
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@ -1682,7 +1684,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
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end do
|
||||
|
||||
if(ma == 1) then
|
||||
if(ma == 1) then
|
||||
mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
|
||||
else
|
||||
mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
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||||
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|
@ -1701,14 +1703,14 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||
tmp_row(:,puti) += hij * coefs(:)
|
||||
end if
|
||||
|
||||
|
||||
putj = p2
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
|
||||
tmp_row2(:,puti) += hij * coefs(:)
|
||||
end if
|
||||
end do
|
||||
|
||||
|
||||
if(mi == 1) then
|
||||
mat(:,:,p1) += tmp_row(:,:)
|
||||
mat(:,:,p2) += tmp_row2(:,:)
|
||||
|
|
@ -1752,7 +1754,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
tmp_row(:,puti) += hij * coefs(:)
|
||||
end if
|
||||
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
|
|
@ -1788,7 +1790,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
mat(:, p1, p2) += coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
end
|
||||
end
|
||||
|
||||
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
|
|
@ -1800,30 +1802,30 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
|
||||
double precision, external :: get_phase_bi, mo_two_e_integral
|
||||
|
||||
|
||||
integer :: i, j, tip, ma, mi, puti, putj
|
||||
integer :: h1, h2, p1, p2, i1, i2
|
||||
double precision :: hij, phase
|
||||
|
||||
|
||||
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
|
||||
integer, parameter :: turn2(2) = (/2, 1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
|
||||
integer :: bant
|
||||
bant = 1
|
||||
|
||||
tip = p(0,1) * p(0,2)
|
||||
|
||||
|
||||
ma = sp
|
||||
if(p(0,1) > p(0,2)) ma = 1
|
||||
if(p(0,1) < p(0,2)) ma = 2
|
||||
mi = mod(ma, 2) + 1
|
||||
|
||||
|
||||
if(sp == 3) then
|
||||
if(ma == 2) bant = 2
|
||||
|
||||
|
||||
if(tip == 3) then
|
||||
puti = p(1, mi)
|
||||
do i = 1, 3
|
||||
|
|
@ -1835,7 +1837,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
p2 = p(i2, ma)
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
|
||||
|
||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
if(ma == 1) then
|
||||
mat(:, putj, puti) += coefs(:) * hij
|
||||
|
|
@ -1851,10 +1853,10 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
p2 = p(turn2(j), 2)
|
||||
do i = 1,2
|
||||
puti = p(i, 1)
|
||||
|
||||
|
||||
if(banned(puti,putj,bant)) cycle
|
||||
p1 = p(turn2(i), 1)
|
||||
|
||||
|
||||
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
|
||||
mat(:, puti, putj) += coefs(:) * hij
|
||||
end do
|
||||
|
|
@ -1870,7 +1872,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
do j=i+1,4
|
||||
putj = p(j, ma)
|
||||
if(banned(puti,putj,1)) cycle
|
||||
|
||||
|
||||
i1 = turn2d(1, i, j)
|
||||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
|
|
@ -1888,7 +1890,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
putj = p(turn3(2,i), ma)
|
||||
if(banned(puti,putj,1)) cycle
|
||||
p2 = p(i, ma)
|
||||
|
||||
|
||||
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
|
||||
mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij
|
||||
end do
|
||||
|
|
@ -1905,6 +1907,6 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||
end if
|
||||
end if
|
||||
end if
|
||||
end
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user