mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-09 04:43:18 +01:00
init mrcepa0
This commit is contained in:
Yann Garniron
parent
762afc908f
commit
f65aae9538
@ -110,6 +110,7 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref,N_det_ref,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in N_det basis
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@ -117,6 +118,7 @@ END_PROVIDER
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integer :: i,j,m
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delta_ij = 0.d0
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delta_ii = 0.d0
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call H_apply_mrcc(delta_ij,delta_ii,N_det_ref,N_det_non_ref)
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double precision :: max_delta
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double precision :: accu
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@ -157,6 +159,17 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
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h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
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enddo
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enddo
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!!!!!!!!!!
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do ii = 1, N_det_ref
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do jj = 1, N_det_ref
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i = idx_ref(ii)
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j = idx_ref(jj)
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h_matrix_dressed(i,j,istate) += delta_cas(ii,jj,istate)
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h_matrix_dressed(j,i,istate) += delta_cas(ii,jj,istate)
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end do
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end do
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!!!!!!!!!!!!!
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do ii = 1, N_det_ref
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i =idx_ref(ii)
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h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
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234
plugins/mrcepa0/dressing.irp.f
Normal file
234
plugins/mrcepa0/dressing.irp.f
Normal file
@ -0,0 +1,234 @@
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use bitmasks
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BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
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&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_det_ref) ]
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use bitmasks
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implicit none
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integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), active_sorb(2)
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integer i, II, j, k
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logical, external :: detEq
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print *, "provide cepa0"
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active_sorb = (/b'001100000000', b'001100000000'/)
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do i=1, N_det_non_ref
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det_noactive(1,1,i) = iand(psi_non_ref(1,1,i), not(active_sorb(1)))
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det_noactive(1,2,i) = iand(psi_non_ref(1,2,i), not(active_sorb(2)))
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end do
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call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
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do i=1,N_det_ref
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det_ref_active(i) = iand(psi_ref(1,1,i), active_sorb(1))
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det_ref_active(i) = det_ref_active(i) + iand(psi_ref(1,2,i), active_sorb(2)) * 2_8**32_8
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end do
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cepa0_shortcut(0) = 1
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cepa0_shortcut(1) = 1
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det_cepa0_active(1) = iand(psi_non_ref(1,1,det_cepa0_idx(1)), active_sorb(1))
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det_cepa0_active(1) = det_cepa0_active(1) + iand(psi_non_ref(1,2,det_cepa0_idx(1)), active_sorb(2)) * 2_8**32_8
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do i=2,N_det_non_ref
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det_cepa0_active(i) = iand(psi_non_ref(1,1,det_cepa0_idx(i)), active_sorb(1))
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det_cepa0_active(i) = det_cepa0_active(i) + iand(psi_non_ref(1,2,det_cepa0_idx(i)), active_sorb(2)) * 2_8**32_8
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if(.not. detEq(det_noactive(1,1,i), det_noactive(1,1,i-1), N_int)) then
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cepa0_shortcut(0) += 1
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cepa0_shortcut(cepa0_shortcut(0)) = i
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end if
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end do
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cepa0_shortcut(0) += 1
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cepa0_shortcut(cepa0_shortcut(0)) = N_det_non_ref+1
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
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use bitmasks
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implicit none
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integer :: i,j,k
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double precision :: Hjk, Hki
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integer i_state
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i_state = 1
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do i=1,N_det_ref
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do j=1,i
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delta_cas(i,j,i_state) = 0d0
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do k=1,N_det_non_ref
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call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
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call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,k),N_int,Hki)
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delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k)
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end do
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delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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end do
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end do
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print *, "mrcepa0_cas_dressing", delta_cas(:,:,1)
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END_PROVIDER
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logical function detEq(a,b,Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
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integer :: ni, i
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detEq = .false.
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do i=1,2
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do ni=1,Nint
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if(a(ni,i) /= b(ni,i)) return
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end do
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end do
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detEq = .true.
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end function
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
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use bitmasks
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implicit none
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integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
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integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
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logical :: ok
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double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
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double precision :: contrib
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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integer(bit_kind) :: det_tmp(N_int, 2), made_hole, made_particle
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integer, allocatable :: idx_sorted_bit(:)
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integer, external :: get_index_in_psi_det_sorted_bit
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logical, external :: is_in_wavefunction
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integer :: II, blok
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provide det_cepa0_active
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if(N_int /= 1) then
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print *, "mrcepa0 experimental N_int==1"
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stop
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end if
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i_state = 1
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delta_ii(:,:) = 0
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delta_ij(:,:,:) = 0
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! do i=1,N_det_ref
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! delta_ii(i,i_state) = delta_cas(i,i)
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! end do
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provide mo_bielec_integrals_in_map
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allocate(idx_sorted_bit(N_det))
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idx_sorted_bit(:) = -1
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do i=1,N_det_non_ref
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idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
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enddo
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!sd $OMP PARALLEL DO schedule(dynamic,10) default(firstprivate) shared(delta_ij, delta_ii)
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do blok=1,cepa0_shortcut(0)
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do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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do II=1,N_det_ref
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made_hole = iand(det_cepa0_active(i), xor(det_cepa0_active(i), det_ref_active(II)))
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made_particle = iand(det_ref_active(II), xor(det_cepa0_active(i), det_ref_active(II)))
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if(popcnt(made_hole) + popcnt(made_particle) > 2) cycle
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do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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do J=1,N_det_ref
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if(iand(made_hole, det_ref_active(J)) /= made_hole) cycle
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if(iand(made_particle, det_ref_active(J)) /= 0) cycle
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call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,det_cepa0_idx(k)),N_int,Hki)
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contrib = Hki * lambda_mrcc(i_state, det_cepa0_idx(k)) * delta_cas(II,J,i_state)
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delta_ij(II, det_cepa0_idx(i), i_state) += contrib
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! if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
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! !qs$OMP CRITICAL
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! delta_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
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! !dsd$OMP END CRITICAL
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! endif
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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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!qsd $OMP END PARALLEL DO
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deallocate(idx_sorted_bit)
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END_PROVIDER
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subroutine set_det_bit(det, p, s)
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use bitmasks
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implicit none
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integer(bit_kind),intent(inout) :: det(N_int, 2)
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integer, intent(in) :: p, s
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integer :: ni, pos
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ni = (p-1)/bit_kind_size + 1
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pos = mod(p-1, bit_kind_size)
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det(ni,s) = ibset(det(ni,s), pos)
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end subroutine
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subroutine apply_excitation(det, exc, res, ok, Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer, intent(in) :: exc(0:2,2,2)
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integer(bit_kind),intent(in) :: det(Nint, 2)
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integer(bit_kind),intent(out) :: res(Nint, 2)
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logical, intent(out) :: ok
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integer :: h1,p1,h2,p2,s1,s2,degree
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integer :: ii, pos
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ok = .false.
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degree = exc(0,1,1) + exc(0,1,2)
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if(.not. (degree > 0 .and. degree <= 2)) then
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print *, "apply ex"
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STOP
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endif
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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res = det
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ii = (h1-1)/bit_kind_size + 1
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pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
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if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
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res(ii, s1) = ibclr(res(ii, s1), pos)
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ii = (p1-1)/bit_kind_size + 1
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pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
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if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
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res(ii, s1) = ibset(res(ii, s1), pos)
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if(degree == 2) then
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ii = (h2-1)/bit_kind_size + 1
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pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
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if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
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res(ii, s2) = ibclr(res(ii, s2), pos)
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ii = (p2-1)/bit_kind_size + 1
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pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
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if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
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res(ii, s2) = ibset(res(ii, s2), pos)
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endif
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ok = .true.
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end subroutine
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24
plugins/mrcepa0/mrcepa0.irp.f
Normal file
24
plugins/mrcepa0/mrcepa0.irp.f
Normal file
@ -0,0 +1,24 @@
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program mrcepa0
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implicit none
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if (.not.read_wf) then
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print *, 'read_wf has to be true.'
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stop 1
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endif
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call print_cas_coefs
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call run_mrcepa0
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end
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subroutine print_cas_coefs
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implicit none
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integer :: i,j
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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96
plugins/mrcepa0/mrcepa0_general.irp.f
Normal file
96
plugins/mrcepa0/mrcepa0_general.irp.f
Normal file
@ -0,0 +1,96 @@
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subroutine run_mrcepa0
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implicit none
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call set_generators_bitmasks_as_holes_and_particles
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call mrcepa0_iterations
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end
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subroutine mrcepa0_iterations
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implicit none
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integer :: i,j
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double precision :: E_new, E_old, delta_e
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integer :: iteration,i_oscillations
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double precision :: E_past(4)
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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j = 1
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i_oscillations = 0
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do while (delta_E > 1.d-7)
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iteration += 1
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print *, '==========================='
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print *, 'MRCEPA0 Iteration', iteration
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print *, '==========================='
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print *, ''
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E_old = sum(ci_energy_dressed)
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call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
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call diagonalize_ci_dressed
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E_new = sum(ci_energy_dressed)
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delta_E = dabs(E_new - E_old)
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E_past(j) = E_new
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j +=1
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if(j>4)then
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j=1
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endif
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if(iteration > 4) then
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if(delta_E > 1.d-10)then
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if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then
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print*,'OSCILLATIONS !!!'
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! oscillations = .True.
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i_oscillations +=1
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lambda_mrcc_tmp = lambda_mrcc
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endif
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endif
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endif
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call save_wavefunction
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! if (i_oscillations > 5) then
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! exit
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! endif
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if (iteration > 100) then
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exit
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endif
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print*,'------------'
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print*,'VECTOR'
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do i = 1, N_det_ref
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print*,''
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print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
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print*,'delta_ii(i,1) = ',delta_ii(i,1)
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enddo
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print*,'------------'
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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call save_wavefunction
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end
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subroutine set_generators_bitmasks_as_holes_and_particles
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implicit none
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integer :: i,k
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do k = 1, N_generators_bitmask
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do i = 1, N_int
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! Pure single part
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generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha
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generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha
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generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta
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generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta
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! Double excitation
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generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha
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generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha
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generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta
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generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta
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generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha
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generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha
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generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta
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generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta
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enddo
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enddo
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touch generators_bitmask
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end
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