mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Fix conflicts
This commit is contained in:
commit
2a58db3f77
@ -220,7 +220,7 @@ class H_apply(object):
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self.data["printout_always"] = """
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
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norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
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delta_pt2(k) = pt2(k) - pt2_old(k)
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enddo
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"""
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@ -275,7 +275,7 @@ class H_apply(object):
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if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
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!$ call omp_set_lock(lck)
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
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norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
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! delta_pt2(k) = 0.d0
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! pt2_old(k) = 0.d0
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! pt2(k) = select_max(i_generator)
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@ -54,4 +54,33 @@ program full_ci
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exit
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endif
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enddo
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! Check that it is a CAS-SD
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logical :: in_cas
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integer :: exc_max, degree_min
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exc_max = 0
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print *, 'CAS determinants : ', N_det_generators
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do i=1,N_det_generators
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do k=i,N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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call debug_det(psi_det_generators(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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do i=1,N_det
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in_cas = .False.
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degree_min = 1000
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do k=1,N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
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degree_min = min(degree_min,degree)
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enddo
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if (degree_min > 2) then
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print *, 'Error : This is not a CAS-SD : '
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print *, 'Excited determinant:', degree_min
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call debug_det(psi_det(1,1,k),N_int)
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stop
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endif
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enddo
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end
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@ -421,32 +421,32 @@ subroutine $subroutine($params_main)
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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enddo
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enddo
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if($do_double_excitations)then
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call $subroutine_diexc(psi_generators(1,1,i_generator), &
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call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,d_hole1), mask(1,1,d_part1), &
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mask(1,1,d_hole2), mask(1,1,d_part2), &
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i_generator, 0 $params_post)
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endif
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if($do_mono_excitations)then
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call $subroutine_monoexc(psi_generators(1,1,i_generator), &
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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i_generator, 0 $params_post)
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endif
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@ -481,33 +481,33 @@ subroutine $subroutine($params_main)
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not (psi_generators(k,ispin,i_generator)) )
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not (psi_det_generators(k,ispin,i_generator)) )
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enddo
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enddo
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if($do_double_excitations)then
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call $subroutine_diexc(psi_generators(1,1,i_generator), &
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call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,d_hole1), mask(1,1,d_part1), &
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mask(1,1,d_hole2), mask(1,1,d_part2), &
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i_generator, iproc $params_post)
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endif
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if($do_mono_excitations)then
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call $subroutine_monoexc(psi_generators(1,1,i_generator), &
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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i_generator, iproc $params_post)
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endif
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@ -60,6 +60,7 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
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integer*8, external :: det_search_key
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logical :: is_in_wavefunction
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is_in_wavefunction = .False.
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get_index_in_psi_det_sorted_bit = 0
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ibegin = 1
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iend = N_det+1
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@ -93,9 +94,10 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
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endif
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enddo
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i += 1
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if (i > N_det) then
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return
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endif
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! if (i > N_det) then
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! return
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! endif
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!DIR$ FORCEINLINE
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do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
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@ -104,50 +106,49 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
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continue
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else
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is_in_wavefunction = .True.
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!DEC$ LOOP COUNT MIN(3)
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!DIR$ IVDEP
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!DIR$ LOOP COUNT MIN(3)
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do l=2,Nint
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if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or. &
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(key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
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is_in_wavefunction = .False.
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exit
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endif
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enddo
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if (is_in_wavefunction) then
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get_index_in_psi_det_sorted_bit = i
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exit
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! return
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endif
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endif
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i += 1
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if (i > N_det) then
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return
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! exit
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exit
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! return
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endif
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enddo
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if (is_in_wavefunction) then
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get_index_in_psi_det_sorted_bit = i
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endif
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! DEBUG is_in_wf
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! if (is_in_wavefunction) then
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! degree = 1
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! do i=1,N_det
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! integer :: degree
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! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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! if (degree == 0) then
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! exit
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! endif
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! enddo
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! if (degree /=0) then
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! stop 'pouet 1'
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! endif
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! else
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! do i=1,N_det
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! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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! if (degree == 0) then
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! stop 'pouet 2'
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! endif
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! enddo
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! endif
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if (is_in_wavefunction) then
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degree = 1
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do i=1,N_det
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integer :: degree
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call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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if (degree == 0) then
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exit
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endif
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enddo
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if (degree /=0) then
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stop 'pouet 1'
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endif
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else
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do i=1,N_det
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call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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if (degree == 0) then
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stop 'pouet 2'
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endif
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enddo
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endif
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! END DEBUG is_in_wf
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end
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@ -15,9 +15,9 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) )
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enddo
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if (good) then
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exit
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@ -31,7 +31,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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call write_int(output_dets,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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@ -44,11 +45,11 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
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enddo
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if (good) then
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exit
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@ -57,10 +58,11 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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if (good) then
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m = m+1
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do k=1,N_int
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psi_generators(k,1,m) = psi_det(k,1,i)
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psi_generators(k,2,m) = psi_det(k,2,i)
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psi_det_generators(k,1,m) = psi_det(k,1,i)
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psi_det_generators(k,2,m) = psi_det(k,2,i)
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enddo
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! call debug_det(psi_generators(1,1,m),N_int)
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psi_coef_generators(m,:) = psi_coef(m,:)
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! call debug_det(psi_det_generators(1,1,m),N_int)
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endif
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enddo
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@ -34,7 +34,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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call write_int(output_dets,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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@ -43,9 +44,10 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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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_generators(k,1,i) = psi_det_sorted(k,1,i)
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psi_generators(k,2,i) = psi_det_sorted(k,2,i)
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psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
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psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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psi_coef_generators(i,:) = psi_coef_sorted(i,:)
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enddo
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END_PROVIDER
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@ -58,7 +60,7 @@ BEGIN_PROVIDER [integer, degree_max_generators]
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integer :: i,degree
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degree_max_generators = 0
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do i = 1, N_det_generators
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call get_excitation_degree(HF_bitmask,psi_generators(1,1,i),degree,N_int)
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call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
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if(degree .gt. degree_max_generators)then
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degree_max_generators = degree
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endif
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@ -17,8 +17,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, psi_generators_coef, (N_det_generators,N_states)
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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implicit none
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BEGIN_DOC
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! read wf
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@ -29,11 +29,11 @@ END_PROVIDER
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if(ifirst == 0)then
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do i=1,N_det_generators
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do k=1,N_int
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psi_generators(k,1,i) = psi_det(k,1,i)
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psi_generators(k,2,i) = psi_det(k,2,i)
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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_generators_coef(i,k) = psi_coef(i,k)
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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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ifirst = 1
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0
src/MRCC/ASSUMPTIONS.rst
Normal file
0
src/MRCC/ASSUMPTIONS.rst
Normal file
26
src/MRCC/H_apply.irp.f
Normal file
26
src/MRCC/H_apply.irp.f
Normal file
@ -0,0 +1,26 @@
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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s = H_apply("mrcc")
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s.data["parameters"] = ", delta_ij_sd_, Ndet_sd"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet_sd
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double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
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"""
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s.data["keys_work"] = "call mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
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s.data["params_post"] += ", delta_ij_sd_, Ndet_sd"
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s.data["params_main"] += "delta_ij_sd_, Ndet_sd"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet_sd
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double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
|
||||
s.data["generate_psi_guess"] = ""
|
||||
s.data["size_max"] = "256"
|
||||
|
||||
print s
|
||||
|
||||
END_SHELL
|
||||
|
6
src/MRCC/Makefile
Normal file
6
src/MRCC/Makefile
Normal file
@ -0,0 +1,6 @@
|
||||
# Define here all new external source files and objects.Don't forget to prefix the
|
||||
# object files with IRPF90_temp/
|
||||
SRC=
|
||||
OBJ=
|
||||
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
2
src/MRCC/NEEDED_MODULES
Normal file
2
src/MRCC/NEEDED_MODULES
Normal file
@ -0,0 +1,2 @@
|
||||
AOs BiInts Bitmask CAS_SD_selected Dets Electrons Ezfio_files Generators_CAS Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
|
||||
|
14
src/MRCC/README.rst
Normal file
14
src/MRCC/README.rst
Normal file
@ -0,0 +1,14 @@
|
||||
-4.142795384334731
|
||||
|
||||
4.695183071437694E-002
|
||||
Determinant 64
|
||||
---------------------------------------------
|
||||
000000000000002E|000000000000002E
|
||||
|-+++-+----------------------------------------------------------|
|
||||
|-+++-+----------------------------------------------------------|
|
||||
|
||||
CAS-SD: -4.14214374069306
|
||||
: -4.14230904320551
|
||||
|
||||
E0 = -11.5634986758976
|
||||
|
43
src/MRCC/mrcc.irp.f
Normal file
43
src/MRCC/mrcc.irp.f
Normal file
@ -0,0 +1,43 @@
|
||||
program mrcc
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
|
||||
print *, N_det
|
||||
print *, N_det_cas
|
||||
print *, N_det_sd
|
||||
|
||||
! call update_generators
|
||||
integer :: i
|
||||
print *, 'CAS'
|
||||
print *, '==='
|
||||
do i=1,N_det_cas
|
||||
print *, psi_cas_coefs(i,:)
|
||||
call debug_det(psi_cas(1,1,i),N_int)
|
||||
enddo
|
||||
|
||||
! print *, 'SD'
|
||||
! print *, '=='
|
||||
! do i=1,N_det_sd
|
||||
! print *, psi_sd_coefs(i,:)
|
||||
! call debug_det(psi_sd(1,1,i),N_int)
|
||||
! enddo
|
||||
!
|
||||
print *, 'MRCC'
|
||||
print *, '===='
|
||||
print *, ci_energy(:)
|
||||
print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
|
||||
print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
|
||||
print *, ci_energy_dressed(:)
|
||||
! print *, 'max', maxval(delta_ij_sd)
|
||||
! print *, 'min', minval(delta_ij_sd)
|
||||
!
|
||||
! do i=1,N_det
|
||||
! print '(10(F10.6,X))', delta_ij(i,1:N_det,1)
|
||||
! enddo
|
||||
end
|
190
src/MRCC/mrcc_dress.irp.f
Normal file
190
src/MRCC/mrcc_dress.irp.f
Normal file
@ -0,0 +1,190 @@
|
||||
subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nint,iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||
integer, intent(in) :: Ndet_sd
|
||||
double precision, intent(inout) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
|
||||
|
||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||
integer :: i,j,k,m
|
||||
integer :: new_size
|
||||
logical :: is_in_wavefunction
|
||||
integer :: degree(psi_det_size)
|
||||
integer :: idx(0:psi_det_size)
|
||||
logical :: good
|
||||
|
||||
integer(bit_kind) :: tq(Nint,2,n_selected)
|
||||
integer :: N_tq, c_ref
|
||||
integer :: connected_to_ref
|
||||
|
||||
N_tq = 0
|
||||
do i=1,N_selected
|
||||
c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
|
||||
i_generator,N_det_generators)
|
||||
|
||||
if (c_ref /= 0) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
! Select determinants that are triple or quadruple excitations
|
||||
! from the CAS
|
||||
good = .True.
|
||||
call get_excitation_degree_vector(psi_cas,det_buffer(1,1,i),degree,Nint,N_det_cas,idx)
|
||||
do k=1,idx(0)
|
||||
if (degree(k) < 3) then
|
||||
good = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (good) then
|
||||
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
|
||||
N_tq += 1
|
||||
do k=1,N_int
|
||||
tq(k,1,N_tq) = det_buffer(k,1,i)
|
||||
tq(k,2,N_tq) = det_buffer(k,2,i)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Compute <k|H|a><a|H|j> / (E0 - Haa)
|
||||
double precision :: hka, haa
|
||||
double precision :: haj
|
||||
double precision :: f(N_states)
|
||||
|
||||
do i=1,N_tq
|
||||
call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree,Nint,Ndet_sd,idx)
|
||||
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
|
||||
do m=1,N_states
|
||||
f(m) = 1.d0/(ci_electronic_energy(m)-haa)
|
||||
enddo
|
||||
do k=1,idx(0)
|
||||
call i_h_j(tq(1,1,i),psi_sd(1,1,idx(k)),Nint,hka)
|
||||
do j=k,idx(0)
|
||||
call i_h_j(tq(1,1,i),psi_sd(1,1,idx(j)),Nint,haj)
|
||||
do m=1,N_states
|
||||
delta_ij_sd_(idx(k), idx(j),m) += haj*hka* f(m)
|
||||
delta_ij_sd_(idx(j), idx(k),m) += haj*hka* f(m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_ij_sd, (N_det_sd, N_det_sd,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Dressing matrix in SD basis
|
||||
END_DOC
|
||||
delta_ij_sd = 0.d0
|
||||
call H_apply_mrcc(delta_ij_sd,N_det_sd)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Dressing matrix in N_det basis
|
||||
END_DOC
|
||||
integer :: i,j,m
|
||||
delta_ij = 0.d0
|
||||
do m=1,N_states
|
||||
do j=1,N_det_sd
|
||||
do i=1,N_det_sd
|
||||
delta_ij(idx_sd(i),idx_sd(j),m) = delta_ij_sd(i,j,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Dressed H with Delta_ij
|
||||
END_DOC
|
||||
integer :: i, j
|
||||
do j=1,N_det
|
||||
do i=1,N_det
|
||||
h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
|
||||
if (i==j) then
|
||||
print *, i, delta_ij(i,j,1), h_matrix_all_dets(i,j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
|
||||
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
|
||||
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Eigenvectors/values of the CI matrix
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
|
||||
do j=1,N_states_diag
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if (diag_algorithm == "Davidson") then
|
||||
|
||||
stop 'use Lapack'
|
||||
! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
|
||||
! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_Dets)
|
||||
|
||||
else if (diag_algorithm == "Lapack") then
|
||||
|
||||
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
||||
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
|
||||
allocate (eigenvalues(N_det))
|
||||
call lapack_diag(eigenvalues,eigenvectors, &
|
||||
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
|
||||
CI_electronic_energy_dressed(:) = 0.d0
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
|
||||
enddo
|
||||
integer :: i_state
|
||||
double precision :: s2
|
||||
i_state = 0
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2_dressed(i_state) = s2
|
||||
endif
|
||||
if (i_state.ge.N_states_diag) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
deallocate(eigenvectors,eigenvalues)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! N_states lowest eigenvalues of the dressed CI matrix
|
||||
END_DOC
|
||||
|
||||
integer :: j
|
||||
character*(8) :: st
|
||||
call write_time(output_Dets)
|
||||
do j=1,N_states_diag
|
||||
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
|
||||
write(st,'(I4)') j
|
||||
call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
|
||||
call write_double(output_Dets,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
150
src/MRCC/mrcc_utils.irp.f
Normal file
150
src/MRCC/mrcc_utils.irp.f
Normal file
@ -0,0 +1,150 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
||||
END_DOC
|
||||
logical :: exists
|
||||
integer :: i
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_bitmasks_cas(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_cas(cas_bitmask)
|
||||
else
|
||||
do i=1,N_cas_bitmask
|
||||
cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
|
||||
enddo
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_cas ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator detetrminants
|
||||
END_DOC
|
||||
integer :: i,k,l
|
||||
logical :: good
|
||||
call write_time(output_dets)
|
||||
N_det_cas = 0
|
||||
do i=1,N_det
|
||||
do l=1,n_cas_bitmask
|
||||
good = .True.
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (good) then
|
||||
N_det_cas += 1
|
||||
endif
|
||||
enddo
|
||||
N_det_cas = max(N_det_cas, 1)
|
||||
call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_cas) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_cas_coefs, (N_det_cas,n_states) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_cas, (N_det_cas) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
integer :: i, k, l, m
|
||||
logical :: good
|
||||
m=0
|
||||
do i=1,N_det
|
||||
do l=1,n_cas_bitmask
|
||||
good = .True.
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (good) then
|
||||
m = m+1
|
||||
do k=1,N_int
|
||||
psi_cas(k,1,m) = psi_det(k,1,i)
|
||||
psi_cas(k,2,m) = psi_det(k,2,i)
|
||||
enddo
|
||||
idx_cas(m) = i
|
||||
do k=1,N_states
|
||||
psi_cas_coefs(m,k) = psi_coef(i,k)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_sd, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_sd_coefs, (N_det,n_states) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_sd, (N_det) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_sd]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! SD
|
||||
END_DOC
|
||||
integer :: i_sd,j,k
|
||||
integer :: degree
|
||||
logical :: in_cas
|
||||
i_sd =0
|
||||
do k=1,N_det
|
||||
in_cas = .False.
|
||||
do j=1,N_det_cas
|
||||
call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), degree, N_int)
|
||||
if (degree == 0) then
|
||||
in_cas = .True.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (.not.in_cas) then
|
||||
double precision :: hij
|
||||
i_sd += 1
|
||||
psi_sd(1:N_int,1:2,i_sd) = psi_det(1:N_int,1:2,k)
|
||||
psi_sd_coefs(i_sd,1:N_states) = psi_coef(k,1:N_states)
|
||||
idx_sd(i_sd) = k
|
||||
endif
|
||||
enddo
|
||||
N_det_sd = i_sd
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! cm/<Psi_0|H|D_m>
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
double precision :: ihpsi(N_states)
|
||||
do i=1,N_det_sd
|
||||
call i_h_psi(psi_sd(1,1,i), psi_cas, psi_cas_coefs, N_int, N_det_cas, &
|
||||
size(psi_cas_coefs,1), n_states, ihpsi)
|
||||
double precision :: hij
|
||||
do k=1,N_states
|
||||
if (dabs(ihpsi(k)) < 1.d-6) then
|
||||
lambda_mrcc(i,k) = 0.d0
|
||||
else
|
||||
lambda_mrcc(i,k) = psi_sd_coefs(i,k)/ihpsi(k)
|
||||
lambda_mrcc(i,k) = min( lambda_mrcc (i,k),0.d0 )
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
@ -8,6 +8,9 @@ default:
|
||||
veryclean:
|
||||
clean_modules.sh
|
||||
|
||||
clean:
|
||||
IN_MAKE=1 make clean
|
||||
|
||||
else # Called by scripts/build_module.sh
|
||||
|
||||
default: all .gitignore
|
||||
|
@ -1 +1 @@
|
||||
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected
|
||||
AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected MRCC
|
||||
|
@ -25,7 +25,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
|
||||
ASSERT (N_st > 0)
|
||||
do i = 1,buffer_size
|
||||
|
||||
c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
|
||||
c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators)
|
||||
|
||||
if (c_ref /= 0) then
|
||||
cycle
|
||||
@ -76,7 +76,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
|
||||
ASSERT (N_st > 0)
|
||||
do i = 1,buffer_size
|
||||
|
||||
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
|
||||
c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
|
||||
|
||||
if (c_ref /= 0) then
|
||||
cycle
|
||||
|
@ -9,19 +9,20 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||
N_det_generators = 1
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
psi_generators = 0_bit_kind
|
||||
psi_det_generators = 0_bit_kind
|
||||
integer :: i,j,k
|
||||
integer :: degree
|
||||
|
||||
do i=1,N_int
|
||||
psi_generators(i,1,1) = HF_bitmask(i,1)
|
||||
psi_generators(i,2,1) = HF_bitmask(i,2)
|
||||
psi_det_generators(i,1,1) = HF_bitmask(i,1)
|
||||
psi_det_generators(i,2,1) = HF_bitmask(i,2)
|
||||
enddo
|
||||
|
||||
do j=1,N_det
|
||||
@ -32,12 +33,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
||||
endif
|
||||
end do
|
||||
|
||||
do j=2,k
|
||||
psi_generators(:,:,j) = psi_det(:,:,j-1)
|
||||
enddo
|
||||
do j=k+1,N_det
|
||||
psi_generators(:,:,j) = psi_det(:,:,j)
|
||||
enddo
|
||||
psi_det_generators(:,:,1) = psi_det(:,:,j)
|
||||
psi_coef_generators(1,:) = psi_coef_generators(j,:)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user