mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-03 10:05:57 +01:00
minilist simple pour epstein 2x2
This commit is contained in:
Yann Garniron
parent
150b0f3a13
commit
132c74e60b
@ -10,7 +10,7 @@
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#
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#
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[COMMON]
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FC : gfortran -g -ffree-line-length-none -I .
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FC : gfortran -g -ffree-line-length-none -mavx -I .
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LAPACK_LIB : -llapack -lblas
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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@ -14,52 +14,52 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
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END_PROVIDER
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subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
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integer, intent(in) :: N_fullList
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integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
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integer,intent(out) :: idx_miniList(N_fullList), N_miniList
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integer, intent(in) :: Nint
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integer(bit_kind) :: key_mask(Nint, 2)
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integer :: ni, i, n_a, n_b, e_a, e_b
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n_a = 0
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n_b = 0
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do ni=1,nint
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n_a = n_a + popcnt(key_mask(ni,1))
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n_b = n_b + popcnt(key_mask(ni,2))
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end do
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if(n_a == 0) then
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N_miniList = N_fullList
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miniList(:,:,:) = fullList(:,:,:)
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do i=1,N_fullList
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idx_miniList(i) = i
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end do
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return
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end if
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N_miniList = 0
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do i=1,N_fullList
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e_a = n_a
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e_b = n_b
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do ni=1,nint
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e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
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e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
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end do
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if(e_a + e_b <= 2) then
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N_miniList = N_miniList + 1
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miniList(:,:,N_miniList) = fullList(:,:,i)
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idx_miniList(N_miniList) = i
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end if
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end do
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end subroutine
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! subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
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! use bitmasks
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! implicit none
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!
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! integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
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! integer, intent(in) :: N_fullList
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! integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
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! integer,intent(out) :: idx_miniList(N_fullList), N_miniList
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! integer, intent(in) :: Nint
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! integer(bit_kind) :: key_mask(Nint, 2)
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! integer :: ni, i, n_a, n_b, e_a, e_b
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!
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!
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! n_a = 0
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! n_b = 0
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! do ni=1,nint
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! n_a = n_a + popcnt(key_mask(ni,1))
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! n_b = n_b + popcnt(key_mask(ni,2))
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! end do
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!
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! if(n_a == 0) then
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! N_miniList = N_fullList
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! miniList(:,:,:) = fullList(:,:,:)
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! do i=1,N_fullList
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! idx_miniList(i) = i
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! end do
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! return
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! end if
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!
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! N_miniList = 0
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!
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! do i=1,N_fullList
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! e_a = n_a
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! e_b = n_b
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! do ni=1,nint
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! e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
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! e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
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! end do
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!
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! if(e_a + e_b <= 2) then
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! N_miniList = N_miniList + 1
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! miniList(:,:,N_miniList) = fullList(:,:,i)
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! idx_miniList(N_miniList) = i
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! end if
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! end do
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! end subroutine
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subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
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@ -42,11 +42,11 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_s
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end
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subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)
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subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint,ndet,N_st
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integer(bit_kind), intent(in) :: det_pert(Nint,2)
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integer, intent(in) :: Nint,ndet,N_st, idx_minilist(0:N_det_selectors), N_minilist
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integer(bit_kind), intent(in) :: det_pert(Nint,2), minilist(Nint,2,N_det_selectors)
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double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag(N_st)
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double precision :: i_H_psi_array(N_st)
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@ -67,7 +67,9 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
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ASSERT (Nint > 0)
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PROVIDE CI_electronic_energy
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call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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call i_H_psi(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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h = diag_H_mat_elem(det_pert,Nint)
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do i =1,N_st
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if (i_H_psi_array(i) /= 0.d0) then
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@ -2,7 +2,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
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import perturbation
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END_SHELL
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subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint)
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subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask)
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implicit none
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BEGIN_DOC
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! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
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@ -11,25 +11,51 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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integer, intent(in) :: Nint, N_st, buffer_size, i_generator
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integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
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integer(bit_kind),intent(in) :: key_mask(Nint,2)
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double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
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double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
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double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
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integer :: i,k, c_ref
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integer :: i,k, c_ref, ni, ex
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integer, external :: connected_to_ref
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logical, external :: is_in_wavefunction
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integer(bit_kind) :: minilist(Nint,2,N_det_selectors)
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integer :: idx_minilist(N_det_selectors), N_minilist
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integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators)
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integer :: idx_minilist_gen(N_det_generators), N_minilist_gen
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call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint)
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call create_minilist(key_mask, psi_det_generators, miniList_gen, idx_miniList_gen, N_det_generators, N_minilist_gen, Nint)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (buffer_size >= 0)
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ASSERT (minval(sum_norm_pert) >= 0.d0)
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ASSERT (N_st > 0)
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do i = 1,buffer_size
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c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators)
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if (c_ref /= 0) then
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cycle
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endif
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buffer_loop : do i = 1,buffer_size
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do k=1,N_minilist_gen
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if(idx_minilist_gen(k) >= i_generator) then
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exit
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end if
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ex = 0
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do ni=1,Nint
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ex += popcnt(xor(minilist_gen(ni,1,k), buffer(ni,1,i))) + popcnt(xor(minilist_gen(ni,2,k), buffer(ni,2,i)))
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end do
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if(ex <= 4) then
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cycle buffer_loop
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end if
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end do
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! c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators)
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!
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! if (c_ref /= 0) then
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! cycle
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! endif
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if (is_in_wavefunction(buffer(1,1,i),Nint)) then
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cycle
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@ -37,8 +63,10 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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integer :: degree
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call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int)
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! call pt2_$PERT(buffer(1,1,i), &
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! c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st,minilist,idx_minilist)
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call pt2_$PERT(buffer(1,1,i), &
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c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
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c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) !!!!!!!!!!!!!!!!! MAUVAISE SIGNATURE PR LES AUTRES PT2_* !!!!!
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do k = 1,N_st
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e_2_pert_buffer(k,i) = e_2_pert(k)
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@ -48,7 +76,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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sum_H_pert_diag(k) += H_pert_diag(k)
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enddo
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enddo
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enddo buffer_loop
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end
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@ -205,7 +205,7 @@ class H_apply(object):
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"""
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self.data["keys_work"] = """
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call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask)
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"""%(pert,)
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self.data["finalization"] = """
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"""
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@ -763,17 +763,65 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
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end
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subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
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subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
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integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
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integer, intent(in) :: N_fullList
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integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
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integer,intent(out) :: idx_miniList(N_fullList), N_miniList
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integer, intent(in) :: Nint
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integer(bit_kind) :: key_mask(Nint, 2)
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integer :: ni, i, n_a, n_b, e_a, e_b
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n_a = 0
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n_b = 0
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do ni=1,nint
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n_a = n_a + popcnt(key_mask(ni,1))
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n_b = n_b + popcnt(key_mask(ni,2))
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end do
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if(n_a == 0) then
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N_miniList = N_fullList
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miniList(:,:,:) = fullList(:,:,:)
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do i=1,N_fullList
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idx_miniList(i) = i
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end do
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return
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end if
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N_miniList = 0
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do i=1,N_fullList
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e_a = n_a
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e_b = n_b
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do ni=1,nint
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e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
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e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
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end do
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if(e_a + e_b <= 2) then
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N_miniList = N_miniList + 1
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miniList(:,:,N_miniList) = fullList(:,:,i)
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idx_miniList(N_miniList) = i
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end if
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end do
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end subroutine
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!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
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call i_H_psi(det_pert,minilist,idx_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
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subroutine i_H_psi(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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double precision, intent(in) :: coef(Ndet_max,Nstate)
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double precision, intent(out) :: i_H_psi_array(Nstate)
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integer :: i, ii,j
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integer :: i, ii,j, i_in_key, i_in_coef
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double precision :: phase
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integer :: exc(0:2,2,2)
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double precision :: hij
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@ -789,13 +837,20 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
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ASSERT (Ndet_max >= Ndet)
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i_H_psi_array = 0.d0
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call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
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!call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
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call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
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do ii=1,idx(0)
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i = idx(ii)
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!i = idx_key(idx(ii))
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i_in_key = idx(ii)
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i_in_coef = idx_key(idx(ii))
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!DEC$ FORCEINLINE
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call i_H_j(keys(1,1,i),key,Nint,hij)
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! ! call i_H_j(keys(1,1,i),key,Nint,hij)
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! ! do j = 1, Nstate
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! ! i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
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! ! enddo
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call i_H_j(keys(1,1,i_in_key),key,Nint,hij)
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do j = 1, Nstate
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i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
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i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij
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enddo
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enddo
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end
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