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https://github.com/LCPQ/quantum_package
synced 2024-06-29 08:24:51 +02:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
45f75131f6
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@ -84,8 +84,8 @@ program fci_zmq
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.9999d0
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threshold_selectors = threshold_selectors_pt2
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threshold_generators = threshold_generators_pt2
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TOUCH threshold_selectors threshold_generators
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ZMQ_selection(0, pt2)
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@ -643,13 +643,12 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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integer :: i,j,k,l,m
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logical :: converged
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double precision, allocatable :: overlap(:,:)
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double precision :: u_dot_v, u_dot_u
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integer :: k_pairs, kl
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integer :: iter2
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double precision, allocatable :: W(:,:), U(:,:), R(:,:), S(:,:)
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double precision, allocatable :: W(:,:), U(:,:), S(:,:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
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double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
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double precision :: diag_h_mat_elem
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@ -660,7 +659,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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integer :: shift, shift2, itermax
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include 'constants.include.F'
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
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if (N_st_diag > sze) then
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stop 'error in Davidson : N_st_diag > sze'
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endif
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@ -905,8 +904,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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deallocate ( &
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W, residual_norm, &
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U, overlap, &
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R, c, S, &
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U, &
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c, S, &
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h, &
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y, s_, s_tmp, &
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lambda &
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@ -229,13 +229,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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call dgemm('T','N', shift2, N_st_diag, sze, &
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1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
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0.d0, h(1,shift+1), size(h,1))
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U(1,1), size(U,1), W(1,1), size(W,1), &
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0.d0, h(1,1), size(h,1))
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U(1,1), size(U,1), S(1,1), size(S,1), &
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0.d0, s_(1,1), size(s_,1))
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call dgemm('T','N', shift2, N_st_diag, sze, &
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1.d0, U, size(U,1), S(1,shift+1), size(S,1), &
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0.d0, s_(1,shift+1), size(s_,1))
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! Diagonalize h
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! -------------
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@ -35,7 +35,7 @@ subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
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bmax += popcnt( o(k,1) )
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amax -= popcnt( o(k,2) )
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enddo
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sze = int( min(binom_func(bmax, amax), 1.d8) )
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sze = 2*int( min(binom_func(bmax, amax), 1.d8) )
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end
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@ -76,27 +76,6 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
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enddo
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enddo
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! !TODO DEBUG
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! integer :: j,s
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! do i=1,nd
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! do j=1,i-1
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! na=0
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! do k=1,Nint
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! if((d(k,1,j) /= d(k,1,i)).or. &
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! (d(k,2,j) /= d(k,2,i))) then
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! s=1
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! exit
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! endif
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! enddo
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! if ( j== 0 ) then
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! print *, 'det ',i,' and ',j,' equal:'
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! call debug_det(d(1,1,j),Nint)
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! call debug_det(d(1,1,i),Nint)
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! stop
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! endif
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! enddo
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! enddo
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! !TODO DEBUG
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end
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recursive subroutine rec_occ_pattern_to_dets(list_todo,nt,list_a,na,d,nd,sze,amax,Nint)
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@ -226,26 +205,7 @@ end
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enddo
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deallocate(iorder,duplicate,bit_tmp,tmp_array)
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! !TODO DEBUG
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! integer :: s
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! do i=1,N_occ_pattern
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! do j=i+1,N_occ_pattern
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! s = 0
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! do k=1,N_int
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! if((psi_occ_pattern(k,1,j) /= psi_occ_pattern(k,1,i)).or. &
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! (psi_occ_pattern(k,2,j) /= psi_occ_pattern(k,2,i))) then
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! s=1
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! exit
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! endif
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! enddo
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! if ( s == 0 ) then
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! print *, 'Error : occ ', j, 'already in wf'
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! call debug_det(psi_occ_pattern(1,1,j),N_int)
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! stop
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! endif
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! enddo
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! enddo
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! !TODO DEBUG
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END_PROVIDER
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subroutine make_s2_eigenfunction
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@ -253,7 +213,7 @@ subroutine make_s2_eigenfunction
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integer :: i,j,k
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integer :: smax, s
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integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:)
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integer :: N_det_new
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integer :: N_det_new, iproc
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integer, parameter :: bufsze = 1000
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logical, external :: is_in_wavefunction
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@ -152,7 +152,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
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END_PROVIDER
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double precision function get_ao_bielec_integral(i,j,k,l,map)
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double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
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use map_module
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implicit none
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BEGIN_DOC
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@ -179,15 +179,16 @@ double precision function get_ao_bielec_integral(i,j,k,l,map)
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call bielec_integrals_index(i,j,k,l,idx)
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!DIR$ FORCEINLINE
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call map_get(map,idx,tmp)
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get_ao_bielec_integral = dble(tmp)
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tmp = tmp
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else
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ii = l-ao_integrals_cache_min
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ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
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ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
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get_ao_bielec_integral = ao_integrals_cache(ii)
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tmp = ao_integrals_cache(ii)
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endif
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endif
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result = tmp
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end
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@ -676,6 +677,7 @@ integer function load_$ao_integrals(filename)
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real(integral_kind), pointer :: val(:)
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integer :: iknd, kknd
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integer*8 :: n, j
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double precision :: get_$ao_bielec_integral
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load_$ao_integrals = 1
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open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
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read(66,err=98,end=98) iknd, kknd
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