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https://github.com/LCPQ/quantum_package
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experimental lambda
This commit is contained in:
Yann Garniron
parent
9b23430872
commit
5db286b027
@ -148,10 +148,44 @@ END_PROVIDER
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END_PROVIDER
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! BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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! &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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! &BEGIN_PROVIDER [ integer, lambda_mrcc_pt3, (0:psi_det_size) ]
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! implicit none
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! BEGIN_DOC
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! ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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! END_DOC
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! integer :: i,ii,k
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! double precision :: ihpsi_current(N_states)
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! integer :: i_pert_count
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! double precision :: hii, lambda_pert, phase
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! integer :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3, degree
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! integer :: exc(N_int, 2)
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! histo = 0
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!
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! i_pert_count = 0
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! lambda_mrcc = 0.d0
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! N_lambda_mrcc_pt2 = 0
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! N_lambda_mrcc_pt3 = 0
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! lambda_mrcc_pt2(0) = 0
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! lambda_mrcc_pt3(0) = 0
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!
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! do ii=1, N_det_ref
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! do i=1,N_det_non_ref
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! call get_excitation(psi_ref(1,1,II), psi_non_ref(1,1,i), exc, degree, phase, N_int)
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! if(degree == -1) cycle
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! call i_H_j(psi_non_ref(1,1,ii),psi_non_ref(1,1,i),N_int,hii)
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!
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!
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! lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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! lambda_mrcc_pt3(0) = N_lambda_mrcc_pt3
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!
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! print*,'N_det_non_ref = ',N_det_non_ref
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! print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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! print*,'lambda max = ',maxval(dabs(lambda_mrcc))
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! print*,'Number of ignored determinants = ',i_pert_count
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!
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! END_PROVIDER
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BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
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@ -397,6 +431,26 @@ integer function searchDet(dets, det, n, Nint)
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end function
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integer function unsortedSearchDet(dets, det, n, Nint)
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implicit none
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use bitmasks
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integer(bit_kind),intent(in) :: dets(Nint,2,n), det(Nint,2)
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integer, intent(in) :: nint, n
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integer :: l, h, c
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integer, external :: detCmp
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logical, external :: detEq
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do l=1, n
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if(detEq(det, dets(1,1,l), N_int)) then
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unsortedSearchDet = l
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return
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end if
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end do
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unsortedSearchDet = -1
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end function
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integer function searchExc(excs, exc, n)
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implicit none
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use bitmasks
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@ -617,6 +671,119 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, dIj, (hh_shortcut(hh_shortcut(0)+1)-1) ]
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implicit none
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logical :: ok
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integer :: II, pp, hh, ind, wk
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integer, external :: unsortedSearchDet
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integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
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double precision, allocatable :: A(:,:)
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integer :: N, IPIV(N_det_non_ref), INFO
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double precision, allocatable :: WORK(:)
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integer, allocatable :: IWORK(:)
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print *, "TI", hh_shortcut(hh_shortcut(0)+1)-1, N_det_non_ref
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allocate(A(N_det_non_ref, hh_shortcut(hh_shortcut(0)+1)-1))
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A = 0d0
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do II = 1, N_det_ref
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do hh = 1, hh_shortcut(0)
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call apply_hole(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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if(.not. ok) cycle
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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call apply_particle(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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ind = unsortedSearchDet(psi_non_ref(1,1,1), myDet, N_det_non_ref, N_int)
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if(ind /= -1) then
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A(ind, pp) += psi_ref_coef(II, 1)
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end if
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end do
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end do
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end do
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double precision :: B(N_det_non_ref), S(N_det_non_ref)
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integer :: rank
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B = psi_non_ref_coef(:,1)
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allocate(WORK(1), IWORK(1))
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call DGELSD(N_det_non_ref, &
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hh_shortcut(hh_shortcut(0)+1)-1, &
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1, &
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A, N_det_non_ref, &
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B, N_det_non_ref, &
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S, &
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1d-6, &
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rank, &
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WORK, -1, &
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IWORK, &
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INFO )
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wk = int(work(1))
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print *, "WORK:", wk
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deallocate(WORK, IWORK)
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allocate(WORK(wk), IWORK(wk))
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call DGELSD(N_det_non_ref, &
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hh_shortcut(hh_shortcut(0)+1)-1, &
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1, &
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A, N_det_non_ref, &
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B, N_det_non_ref, &
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S, &
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1d-6, &
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rank, &
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WORK, size(WORK), &
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IWORK, &
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INFO )
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print *, INFO, size(dIj), size(B)
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dIj(:size(dIj)) = B(:size(dIj))
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print *, "diden"
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END_PROVIDER
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double precision function get_dij(det1, det2, 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) :: det1(Nint, 2), det2(Nint, 2)
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integer :: degree, f, exc(0:2, 2, 2), t
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integer*2 :: h1, h2, p1, p2, s1, s2
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integer, external :: searchExc
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logical, external :: excEq
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double precision :: phase
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get_dij = 0d0
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call get_excitation(det1, det2, exc, degree, phase, Nint)
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if(degree == -1) return
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if(degree == 0) then
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stop "get_dij"
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end if
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call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
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if(degree == 1) then
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h2 = h1
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p2 = p1
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s2 = s1
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h1 = 0
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p1 = 0
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s1 = 0
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end if
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if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
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f = searchExc(hh_exists(1,1), (/s1, h1, s2, h2/), hh_shortcut(0))
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else
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f = searchExc(hh_exists(1,1), (/s2, h2, s1, h1/), hh_shortcut(0))
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end if
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if(f == -1) return
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if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
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t = searchExc(pp_exists(1,hh_shortcut(f)), (/s1, p1, s2, p2/), hh_shortcut(f+1)-hh_shortcut(f))
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else
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t = searchExc(pp_exists(1,hh_shortcut(f)), (/s2, p2, s1, p1/), hh_shortcut(f+1)-hh_shortcut(f))
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end if
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if(t /= -1) then
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get_dij = dIj(t - 1 + hh_shortcut(f))
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end if
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end function
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BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ]
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&BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ]
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&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ]
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@ -476,58 +476,89 @@ END_PROVIDER
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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, Hij, pre(N_det_ref), wall
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! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
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!
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! ! provide lambda_mrcc
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! npres = 0
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! delta_cas = 0d0
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! call wall_time(wall)
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! print *, "dcas ", wall
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! do i_state = 1, N_states
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! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
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! do k=1,N_det_non_ref
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! if(lambda_mrcc(i_state, k) == 0d0) cycle
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! npre = 0
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! do i=1,N_det_ref
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! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
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! if(Hki /= 0d0) then
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! !!$OMP ATOMIC
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! npres(i) += 1
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! npre += 1
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! ipre(npre) = i
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! pre(npre) = Hki
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! end if
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! end do
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!
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!
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! do i=1,npre
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! do j=1,i
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! !!$OMP ATOMIC
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! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
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! end do
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! end do
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! end do
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! !!$OMP END PARALLEL DO
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! npre=0
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! do i=1,N_det_ref
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! npre += npres(i)
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! end do
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! !stop
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! do i=1,N_det_ref
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! do j=1,i
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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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! end do
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!
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! call wall_time(wall)
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! print *, "dcas", wall
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! ! stop
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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, Hij, pre(N_det_ref), wall
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integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
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double precision :: Hjk, Hki, Hij
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double precision, external :: get_dij
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integer i_state, degree
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! provide lambda_mrcc
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npres = 0
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delta_cas = 0d0
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call wall_time(wall)
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print *, "dcas ", wall
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provide lambda_mrcc
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do i_state = 1, N_states
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!!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
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do k=1,N_det_non_ref
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if(lambda_mrcc(i_state, k) == 0d0) cycle
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npre = 0
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do i=1,N_det_ref
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call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
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if(Hki /= 0d0) then
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!!$OMP ATOMIC
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npres(i) += 1
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npre += 1
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ipre(npre) = i
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pre(npre) = Hki
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end if
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end do
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do i=1,npre
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!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(no_mono_dressing,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
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do i=1,N_det_ref
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do j=1,i
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!!$OMP ATOMIC
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delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
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end do
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end do
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end do
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!!$OMP END PARALLEL DO
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npre=0
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do i=1,N_det_ref
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npre += npres(i)
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end do
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!stop
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do i=1,N_det_ref
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do j=1,i
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call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
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delta_cas(i,j,i_state) = 0d0
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do k=1,N_det_non_ref
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call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
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call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
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delta_cas(i,j,i_state) += Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int) ! * Hki * lambda_mrcc(i_state, k)
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!print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
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end do
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delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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end do
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end do
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end do
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!$OMP END PARALLEL DO
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end do
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call wall_time(wall)
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print *, "dcas", wall
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! stop
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END_PROVIDER
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@ -618,7 +649,7 @@ end function
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integer, allocatable :: idx_sorted_bit(:)
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet
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logical, external :: is_in_wavefunction, detEq
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double precision, external :: get_dij
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integer :: II, blok
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integer*8, save :: notf = 0
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@ -659,7 +690,7 @@ end function
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kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 !i
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if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
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!if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
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do ni=1,N_int
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if(iand(made_hole(ni,1), det_cepa0_active(ni,1,k)) /= 0) cycle kloop
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@ -681,13 +712,10 @@ end function
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j = sortRefIdx(j)
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!$OMP ATOMIC
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notf = notf+1
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!if(i/=k .and. dabs(psi_non_ref_coef(det_cepa0_idx(i),i_state)) < dabs(psi_non_ref_coef(det_cepa0_idx(k),i_state))) cycle
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! if(dabs(lambda_mrcc(i_state,det_cepa0_idx(i))) > dabs(lambda_mrcc(i_state,det_cepa0_idx(k)))) cycle
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! if(dabs(lambda_mrcc(i_state,det_cepa0_idx(i))) == dabs(lambda_mrcc(i_state,det_cepa0_idx(k))) .and. i < k) cycle
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!if(.not. j==II .and. dabs(psi_ref_coef(II,i_state)) < dabs(psi_ref_coef(j,i_state))) cycle
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call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
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contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
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!contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
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contrib = delta_cas(II, J, i_state) * get_dij(psi_ref(1,1,J), psi_non_ref(1,1,det_cepa0_idx(k)), N_int)
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!$OMP ATOMIC
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delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
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