1735 lines
61 KiB
Fortran
1735 lines
61 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_mrcc_teeth ]
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N_mrcc_teeth = 10
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mrcc_norm_acc, (0:N_det_non_ref, N_states) ]
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&BEGIN_PROVIDER [ double precision, mrcc_norm, (0:N_det_non_ref, N_states) ]
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&BEGIN_PROVIDER [ double precision, mrcc_teeth_size, (0:N_det_non_ref, N_states) ]
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&BEGIN_PROVIDER [ integer, mrcc_teeth, (0:N_mrcc_teeth+1, N_states) ]
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implicit none
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integer :: i, j, st, nt
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double precision :: norm_sto, jump, norm_mwen, norm_loc
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if(N_states /= 1) stop "mrcc_sto may not work with N_states /= 1"
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do st=1,N_states
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!norm_non_ref = 1d0
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!do i=1,N_det_ref
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! norm_non_ref -= psi_ref_coef(i,st)**2
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!end do
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mrcc_teeth(0,st) = 1
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!norm_non_sto = norm_non_ref
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norm_sto = 1d0
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do i=1,N_det
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mrcc_teeth(1,st) = i
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jump = (1d0 / dfloat(N_mrcc_teeth)) * norm_sto
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if(psi_coef_generators(i,1)**2 < jump / 2d0) exit
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!if(i==80) exit
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norm_sto -= psi_coef_generators(i,1)**2
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end do
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print *, "FIRST", mrcc_teeth(1,st)
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norm_loc = 0d0
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mrcc_norm_acc(0,st) = 0d0
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nt = 1
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do i=1,mrcc_teeth(1,st)-1
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mrcc_norm_acc(i,st) = mrcc_norm_acc(i-1,st) + psi_coef_generators(i,st)**2
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end do
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do i=mrcc_teeth(1,st), N_det_generators!-mrcc_teeth(1,st)+1
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norm_mwen = psi_coef_generators(i,st)**2!-1+mrcc_teeth(1,st),st)**2
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mrcc_norm_acc(i,st) = mrcc_norm_acc(i-1,st) + norm_mwen
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norm_loc += norm_mwen
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if(norm_loc > (jump*dfloat(nt))) then
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nt = nt + 1
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mrcc_teeth(nt,st) = i
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end if
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end do
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if(nt > N_mrcc_teeth+1) then
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print *, "foireouse mrcc_teeth", nt, mrcc_teeth(nt,st), N_det_non_ref
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stop
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end if
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mrcc_teeth(N_mrcc_teeth+1,st) = N_det_non_ref+1
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!mrcc_norm_acc(:,st) = mrcc_norm_acc(:,st) / norm_non_ref
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norm_loc = 0d0
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do i=N_mrcc_teeth, 0, -1
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mrcc_teeth_size(i,st) = mrcc_norm_acc(mrcc_teeth(i+1,st)-1,st) - mrcc_norm_acc(mrcc_teeth(i,st)-1, st)
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mrcc_norm_acc(mrcc_teeth(i,st):mrcc_teeth(i+1,st)-1,st) -= mrcc_norm_acc(mrcc_teeth(i,st)-1, st)
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mrcc_norm_acc(mrcc_teeth(i,st):mrcc_teeth(i+1,st)-1,st) = &
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mrcc_norm_acc(mrcc_teeth(i,st):mrcc_teeth(i+1,st)-1,st) / mrcc_teeth_size(i,st)
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mrcc_norm(mrcc_teeth(i,st), st) = mrcc_norm_acc(mrcc_teeth(i,st), st)
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do j=mrcc_teeth(i,st)+1, mrcc_teeth(i+1,1)-1
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mrcc_norm(j,1) = mrcc_norm_acc(j, st) - mrcc_norm_acc(j-1, st)
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end do
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_mrcc_sto, (N_states, N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_s2_mrcc_sto, (N_states, N_det_ref) ]
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use bitmasks
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implicit none
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integer :: gen, h, p, n, t, i, j, h1, h2, p1, p2, s1, s2, iproc
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integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
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integer(bit_kind),allocatable :: buf(:,:,:)
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logical :: ok
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logical, external :: detEq
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integer, external :: omp_get_thread_num
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double precision :: coefs(N_det_non_ref), myCoef
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integer :: n_in_teeth
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double precision :: contrib(N_states), curn, in_teeth_step, curlim, curnorm
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contrib = 0d0
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read(*,*) n_in_teeth
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!n_in_teeth = 2
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in_teeth_step = 1d0 / dfloat(n_in_teeth)
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!double precision :: delta_ij_mrcc_tmp,(N_states,N_det_non_ref,N_det_ref) ]
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!double precision :: delta_ii_mrcc_tmp, (N_states,N_det_ref) ]
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!double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref,N_det_ref)
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!double precision :: delta_ii_s2_mrcc_tmp(N_states, N_det_ref)
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coefs = 0d0
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coefs(:mrcc_teeth(1,1)-1) = 1d0
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do i=1,N_mrcc_teeth
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print *, "TEETH SIZE", i, mrcc_teeth(i+1,1)-mrcc_teeth(i,1)
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if(mrcc_teeth(i+1,1) - mrcc_teeth(i,1) <= n_in_teeth) then
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coefs(mrcc_teeth(i,1):mrcc_teeth(i+1,1)-1) = 1d0
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else if(.false.) then
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curnorm = 0d0
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curn = 0.5d0
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curlim = curn / dfloat(n_in_teeth)
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do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
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if(mrcc_norm_acc(j,1) >= curlim) then
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coefs(j) = 1d0
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curnorm += mrcc_norm(j,1)
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do while(mrcc_norm_acc(j,1) > curlim)
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curn += 1d0
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curlim = curn / dfloat(n_in_teeth)
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end do
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end if
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end do
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do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
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coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
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end do
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else if(.true.) then
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coefs(mrcc_teeth(i,1):mrcc_teeth(i,1)+n_in_teeth-1) = 1d0 / mrcc_norm_acc(mrcc_teeth(i,1)+n_in_teeth-1, 1)
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else
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curnorm = 0d0
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n = mrcc_teeth(i+1,1) - mrcc_teeth(i,1)
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do j=1,n_in_teeth
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t = int((dfloat(j)-0.5d0) * dfloat(n) / dfloat(n_in_teeth)) + 1 + mrcc_teeth(i,1) - 1
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curnorm += mrcc_norm(t,1)
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coefs(t) = 1d0
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end do
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do j=mrcc_teeth(i,1), mrcc_teeth(i+1,1)-1
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coefs(j) = coefs(j) / curnorm ! 1d0 / norm computed in teeth
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end do
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end if
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!coefs(mrcc_teeth(i,1)) =
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end do
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!coefs = coefs * dfloat(N_det_generators)
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delta_ij_mrcc_sto = 0d0
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delta_ii_mrcc_sto = 0d0
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delta_ij_s2_mrcc_sto = 0d0
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delta_ii_s2_mrcc_sto = 0d0
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PROVIDE dij
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provide hh_shortcut psi_det_size! lambda_mrcc
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(psi_ref, psi_non_ref, hh_exists, pp_exists, N_int, hh_shortcut) &
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!$OMP shared(N_det_generators, coefs,N_det_non_ref, N_det_ref, delta_ii_mrcc_sto, delta_ij_mrcc_sto) &
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!$OMP shared(contrib,psi_det_generators, delta_ii_s2_mrcc_sto, delta_ij_s2_mrcc_sto) &
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!$OMP private(i,j,curnorm,myCoef, h, n, mask, omask, buf, ok, iproc)
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do gen= 1,N_det_generators
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if(coefs(gen) == 0d0) cycle
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myCoef = coefs(gen)
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allocate(buf(N_int, 2, N_det_non_ref))
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iproc = omp_get_thread_num() + 1
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if(mod(gen, 1000) == 0) print *, "mrcc_sto ", gen, "/", N_det_generators
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do h=1, hh_shortcut(0)
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call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
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if(.not. ok) cycle
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omask = 0_bit_kind
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if(hh_exists(1, h) /= 0) omask = mask
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n = 1
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do p=hh_shortcut(h), hh_shortcut(h+1)-1
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call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
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if(ok) n = n + 1
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if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
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end do
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n = n - 1
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if(n /= 0) then
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call mrcc_part_dress(delta_ij_mrcc_sto, delta_ii_mrcc_sto, delta_ij_s2_mrcc_sto, &
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delta_ii_s2_mrcc_sto, gen,n,buf,N_int,omask,myCoef,contrib)
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endif
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end do
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deallocate(buf)
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end do
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!$OMP END PARALLEL DO
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curnorm = 0d0
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do i=1,N_det_ref
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do j=1,N_det_non_ref
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curnorm += delta_ij_mrcc_sto(1, j, i)**2
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end do
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end do
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print *, "NORM DELTA ", curnorm**0.5d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij_cancel, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_cancel, (N_states, N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ij_s2_cancel, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_s2_cancel, (N_states, N_det_ref) ]
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use bitmasks
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implicit none
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integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, m,l, deg, ni, m2
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integer :: n(2)
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integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
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logical :: ok
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double precision :: phase_ia, phase_Ik, phase_Jl, phase_Ji,phase_la, phase_ka, phase_tmp
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double precision :: Hka, Hla, Ska, Sla, tmp
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double precision :: diI, hIi, hJi, delta_JI, dkI, HkI,ci_inv(N_states), cj_inv(N_states)
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double precision :: contrib, contrib_s2, wall, iwall
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ, exc
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integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2),inac, virt
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet,detCmp
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logical, external :: is_in_wavefunction
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provide dij
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delta_ij_cancel = 0d0
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delta_ii_cancel = 0d0
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do i=1,N_det_ref
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!$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) &
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!$OMP private(contrib, contrib_s2, i_state)
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do kk = 1, nlink(i)
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k = det_cepa0_idx(linked(kk, i))
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blok = blokMwen(kk, i)
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call get_excitation(psi_ref(1,1,i),psi_non_ref(1,1,k),exc_Ik,deg,phase_Ik,N_int)
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do j=1,N_det_ref
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if(j == i) cycle
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call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
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if(.not. ok) cycle
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l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2,cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
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if(l == -1) cycle
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ll = cepa0_shortcut(blok)-1+l
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l = det_cepa0_idx(ll)
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ll = child_num(ll, J)
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do i_state = 1, N_states
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contrib = (dij(j, l, i_state) - dij(i, k, i_state)) * delta_cas(i,j,i_state)! * Hla *phase_ia * phase_ik
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contrib_s2 = dij(j, l, i_state) - dij(i, k, i_state)! * Sla*phase_ia * phase_ik
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if(dabs(psi_ref_coef(i,i_state)).ge.1.d-3) then
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!$OMP ATOMIC
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delta_ij_cancel(i_state,l,i) += contrib
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!$OMP ATOMIC
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delta_ij_s2_cancel(i_state,l,i) += contrib_s2
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!$OMP ATOMIC
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delta_ii_cancel(i_state,i) -= contrib / psi_ref_coef(i, i_state) * psi_non_ref_coef(l,i_state)
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!$OMP ATOMIC
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delta_ii_s2_cancel(i_state,i) -= contrib_s2 / psi_ref_coef(i, i_state) * psi_non_ref_coef(l,i_state)
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else
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!$OMP ATOMIC
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delta_ij_cancel(i_state,l,i) += contrib * 0.5d0
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!$OMP ATOMIC
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delta_ij_s2_cancel(i_state,l,i) += contrib_s2 * 0.5d0
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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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!$OMP END PARALLEL DO
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_mrcc, (N_states, N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_s2_mrcc, (N_states, N_det_ref) ]
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use bitmasks
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implicit none
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integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
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integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
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integer(bit_kind),allocatable :: buf(:,:,:)
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logical :: ok
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logical, external :: detEq
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integer, external :: omp_get_thread_num
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double precision :: contrib(N_states)
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provide dij hh_shortcut psi_det_size
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contrib = 0d0
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delta_ij_mrcc = 0d0
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delta_ii_mrcc = 0d0
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delta_ij_s2_mrcc = 0d0
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delta_ii_s2_mrcc = 0d0
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(contrib,psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
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!$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) &
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!$OMP private(h, n, mask, omask, buf, ok, iproc)
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do gen= 1, N_det_generators
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allocate(buf(N_int, 2, N_det_non_ref))
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iproc = omp_get_thread_num() + 1
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if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
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do h=1, hh_shortcut(0)
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call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
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if(.not. ok) cycle
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omask = 0_bit_kind
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if(hh_exists(1, h) /= 0) omask = mask
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n = 1
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do p=hh_shortcut(h), hh_shortcut(h+1)-1
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call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
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if(ok) n = n + 1
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if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
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end do
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n = n - 1
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if(n /= 0) then
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call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc, delta_ij_s2_mrcc, delta_ii_s2_mrcc, gen,n,buf,N_int,omask,1d0,contrib)
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endif
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end do
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deallocate(buf)
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end do
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!$OMP END PARALLEL DO
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END_PROVIDER
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! subroutine blit(b1, b2)
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! double precision :: b1(N_states,N_det_non_ref,N_det_ref), b2(N_states,N_det_non_ref,N_det_ref)
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! b1 = b1 + b2
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! end subroutine
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subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask,coef,contrib)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint
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double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
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double precision, intent(inout) :: delta_ii_(N_states,N_det_ref)
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double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref)
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double precision, intent(inout) :: delta_ii_s2_(N_states,N_det_ref)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,l,m
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integer,allocatable :: idx_alpha(:), degree_alpha(:)
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logical :: good, fullMatch
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integer(bit_kind),allocatable :: tq(:,:,:)
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integer :: N_tq, c_ref ,degree1, degree2, degree
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double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
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double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
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double precision :: haj, phase, phase2
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double precision :: f(N_states), ci_inv(N_states)
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integer :: exc(0:2,2,2)
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integer :: h1,h2,p1,p2,s1,s2
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integer(bit_kind) :: tmp_det(Nint,2)
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integer :: iint, ipos
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integer :: i_state, k_sd, l_sd, i_I, i_alpha
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integer(bit_kind),allocatable :: miniList(:,:,:)
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer,allocatable :: idx_miniList(:)
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integer :: N_miniList, ni, leng
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double precision, allocatable :: hij_cache(:), sij_cache(:)
|
|
|
|
integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
|
|
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
|
|
integer :: mobiles(2), smallerlist
|
|
logical, external :: detEq, is_generable
|
|
!double precision, external :: get_dij, get_dij_index
|
|
double precision :: Delta_E_inv(N_states)
|
|
double precision, intent(in) :: coef
|
|
double precision, intent(inout) :: contrib(N_states)
|
|
double precision :: sdress, hdress
|
|
|
|
if (perturbative_triples) then
|
|
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
|
|
endif
|
|
|
|
|
|
leng = max(N_det_generators, N_det_non_ref)
|
|
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref))
|
|
allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
|
|
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
|
|
|
|
allocate(ptr_microlist(0:mo_tot_num*2+1), &
|
|
N_microlist(0:mo_tot_num*2) )
|
|
allocate( microlist(Nint,2,N_minilist*4), &
|
|
idx_microlist(N_minilist*4))
|
|
|
|
if(key_mask(1,1) /= 0) then
|
|
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
|
call filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
|
|
else
|
|
call filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
|
end if
|
|
|
|
|
|
|
|
deallocate(microlist, idx_microlist)
|
|
|
|
allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref))
|
|
|
|
! |I>
|
|
|
|
! |alpha>
|
|
|
|
if(N_tq > 0) then
|
|
call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
|
|
if(N_minilist == 0) return
|
|
|
|
|
|
if(sum(abs(key_mask(1:N_int,1))) /= 0) then
|
|
allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
|
|
|
|
allocate( microlist(Nint,2,N_minilist*4), &
|
|
idx_microlist(N_minilist*4))
|
|
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
|
|
|
|
|
do i=0,mo_tot_num*2
|
|
do k=ptr_microlist(i),ptr_microlist(i+1)-1
|
|
idx_microlist(k) = idx_minilist(idx_microlist(k))
|
|
end do
|
|
end do
|
|
|
|
do l=1,N_microlist(0)
|
|
do k=1,Nint
|
|
microlist_zero(k,1,l) = microlist(k,1,l)
|
|
microlist_zero(k,2,l) = microlist(k,2,l)
|
|
enddo
|
|
idx_microlist_zero(l) = idx_microlist(l)
|
|
enddo
|
|
end if
|
|
end if
|
|
|
|
|
|
do i_alpha=1,N_tq
|
|
if(key_mask(1,1) /= 0) then
|
|
call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint)
|
|
|
|
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
|
|
smallerlist = mobiles(1)
|
|
else
|
|
smallerlist = mobiles(2)
|
|
end if
|
|
|
|
|
|
do l=0,N_microlist(smallerlist)-1
|
|
microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l)
|
|
idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l)
|
|
end do
|
|
|
|
call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha)
|
|
do j=1,idx_alpha(0)
|
|
idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
|
|
end do
|
|
|
|
else
|
|
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
|
do j=1,idx_alpha(0)
|
|
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
|
end do
|
|
end if
|
|
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
|
|
call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd))
|
|
!if(sij_cache(k_sd) /= 0D0) PRINT *, "SIJ ", sij_cache(k_sd)
|
|
enddo
|
|
|
|
! |I>
|
|
do i_I=1,N_det_ref
|
|
! Find triples and quadruple grand parents
|
|
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint)
|
|
if (degree1 > 4) then
|
|
cycle
|
|
endif
|
|
|
|
do i_state=1,N_states
|
|
dIa(i_state) = 0.d0
|
|
enddo
|
|
|
|
! <I| <> |alpha>
|
|
do k_sd=1,idx_alpha(0)
|
|
|
|
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
|
|
if (degree > 2) then
|
|
cycle
|
|
endif
|
|
|
|
! <I| /k\ |alpha>
|
|
|
|
! |l> = Exc(k -> alpha) |I>
|
|
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
|
|
call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2)
|
|
do k=1,N_int
|
|
tmp_det(k,1) = psi_ref(k,1,i_I)
|
|
tmp_det(k,2) = psi_ref(k,2,i_I)
|
|
enddo
|
|
logical :: ok
|
|
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
|
|
|
|
do i_state=1,N_states
|
|
dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
|
|
enddo
|
|
|
|
! <I| \l/ |alpha>
|
|
do i_state=1,N_states
|
|
dka(i_state) = 0.d0
|
|
enddo
|
|
|
|
if (ok) then
|
|
do l_sd=k_sd+1,idx_alpha(0)
|
|
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
|
|
if (degree == 0) then
|
|
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
|
|
do i_state=1,N_states
|
|
dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
|
|
enddo
|
|
exit
|
|
endif
|
|
enddo
|
|
|
|
else if (perturbative_triples) then
|
|
! Linked
|
|
|
|
hka = hij_cache(idx_alpha(k_sd))
|
|
if (dabs(hka) > 1.d-12) then
|
|
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
|
|
|
|
do i_state=1,N_states
|
|
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
|
dka(i_state) = hka / Delta_E_inv(i_state)
|
|
enddo
|
|
endif
|
|
|
|
endif
|
|
|
|
if (perturbative_triples.and. (degree2 == 1) ) then
|
|
call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka)
|
|
hka = hij_cache(idx_alpha(k_sd)) - hka
|
|
if (dabs(hka) > 1.d-12) then
|
|
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
|
|
do i_state=1,N_states
|
|
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
|
dka(i_state) = hka / Delta_E_inv(i_state)
|
|
enddo
|
|
endif
|
|
|
|
endif
|
|
|
|
do i_state=1,N_states
|
|
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
|
enddo
|
|
enddo
|
|
|
|
do i_state=1,N_states
|
|
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
|
|
enddo
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
hla = hij_cache(k_sd)
|
|
sla = sij_cache(k_sd)
|
|
do i_state=1,N_states
|
|
dIa_hla(i_state,k_sd) = dIa(i_state) * hla * coef
|
|
dIa_sla(i_state,k_sd) = dIa(i_state) * sla * coef
|
|
enddo
|
|
enddo
|
|
do i_state=1,N_states
|
|
if(dabs(psi_ref_coef(1,i_state)).ge.1.d-3)then
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
p1 = 1
|
|
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
!$OMP ATOMIC
|
|
contrib(i_state) += hdress * psi_ref_coef(p1, i_state) * psi_non_ref_coef(k_sd, i_state)
|
|
!$OMP ATOMIC
|
|
delta_ij_(i_state,k_sd,p1) += hdress
|
|
!$OMP ATOMIC
|
|
!delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
delta_ii_(i_state,p1) -= hdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
!$OMP ATOMIC
|
|
delta_ij_s2_(i_state,k_sd,p1) += sdress
|
|
!$OMP ATOMIC
|
|
!delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
delta_ii_s2_(i_state,p1) -= sdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
enddo
|
|
else
|
|
!stop "dress with coef < 1d-3"
|
|
delta_ii_(i_state,1) = 0.d0
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
p1 = 1
|
|
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
!$OMP ATOMIC
|
|
delta_ij_(i_state,k_sd,p1) = delta_ij_(i_state,k_sd,p1) + 0.5d0*hdress
|
|
!$OMP ATOMIC
|
|
delta_ij_s2_(i_state,k_sd,p1) = delta_ij_s2_(i_state,k_sd,p1) + 0.5d0*sdress
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
|
|
deallocate(miniList, idx_miniList)
|
|
end
|
|
|
|
|
|
|
|
subroutine mrcc_part_dress_1c(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator,n_selected, Nint
|
|
double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref)
|
|
double precision, intent(inout) :: delta_ii_(N_states)
|
|
double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref)
|
|
double precision, intent(inout) :: delta_ii_s2_(N_states)
|
|
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k,l,m
|
|
integer,allocatable :: idx_alpha(:), degree_alpha(:)
|
|
logical :: good, fullMatch
|
|
|
|
integer(bit_kind),allocatable :: tq(:,:,:)
|
|
integer :: N_tq, c_ref ,degree1, degree2, degree
|
|
|
|
double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
|
|
double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:)
|
|
double precision :: haj, phase, phase2
|
|
double precision :: f(N_states), ci_inv(N_states)
|
|
integer :: exc(0:2,2,2)
|
|
integer :: h1,h2,p1,p2,s1,s2
|
|
integer(bit_kind) :: tmp_det(Nint,2)
|
|
integer :: iint, ipos
|
|
integer :: i_state, k_sd, l_sd, i_I, i_alpha
|
|
|
|
integer(bit_kind),allocatable :: miniList(:,:,:)
|
|
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
|
integer,allocatable :: idx_miniList(:)
|
|
integer :: N_miniList, ni, leng
|
|
double precision, allocatable :: hij_cache(:), sij_cache(:)
|
|
|
|
integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
|
|
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
|
|
integer :: mobiles(2), smallerlist
|
|
logical, external :: detEq, is_generable
|
|
!double precision, external :: get_dij, get_dij_index
|
|
double precision :: Delta_E_inv(N_states)
|
|
double precision, intent(inout) :: contrib(N_states)
|
|
double precision :: sdress, hdress
|
|
|
|
if (perturbative_triples) then
|
|
PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
|
|
endif
|
|
|
|
|
|
leng = max(N_det_generators, N_det_non_ref)
|
|
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref))
|
|
allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
|
|
call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
|
|
|
|
allocate(ptr_microlist(0:mo_tot_num*2+1), &
|
|
N_microlist(0:mo_tot_num*2) )
|
|
allocate( microlist(Nint,2,N_minilist*4), &
|
|
idx_microlist(N_minilist*4))
|
|
|
|
if(key_mask(1,1) /= 0) then
|
|
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
|
call filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
|
|
else
|
|
call filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
|
end if
|
|
|
|
|
|
|
|
deallocate(microlist, idx_microlist)
|
|
|
|
allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref))
|
|
|
|
! |I>
|
|
|
|
! |alpha>
|
|
|
|
if(N_tq > 0) then
|
|
call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
|
|
if(N_minilist == 0) return
|
|
|
|
|
|
if(sum(abs(key_mask(1:N_int,1))) /= 0) then
|
|
allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
|
|
|
|
allocate( microlist(Nint,2,N_minilist*4), &
|
|
idx_microlist(N_minilist*4))
|
|
call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
|
|
|
|
|
|
do i=0,mo_tot_num*2
|
|
do k=ptr_microlist(i),ptr_microlist(i+1)-1
|
|
idx_microlist(k) = idx_minilist(idx_microlist(k))
|
|
end do
|
|
end do
|
|
|
|
do l=1,N_microlist(0)
|
|
do k=1,Nint
|
|
microlist_zero(k,1,l) = microlist(k,1,l)
|
|
microlist_zero(k,2,l) = microlist(k,2,l)
|
|
enddo
|
|
idx_microlist_zero(l) = idx_microlist(l)
|
|
enddo
|
|
end if
|
|
end if
|
|
|
|
|
|
do i_alpha=1,N_tq
|
|
if(key_mask(1,1) /= 0) then
|
|
call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint)
|
|
|
|
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
|
|
smallerlist = mobiles(1)
|
|
else
|
|
smallerlist = mobiles(2)
|
|
end if
|
|
|
|
|
|
do l=0,N_microlist(smallerlist)-1
|
|
microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l)
|
|
idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l)
|
|
end do
|
|
|
|
call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha)
|
|
do j=1,idx_alpha(0)
|
|
idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
|
|
end do
|
|
|
|
else
|
|
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
|
do j=1,idx_alpha(0)
|
|
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
|
end do
|
|
end if
|
|
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
|
|
call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd))
|
|
!if(sij_cache(k_sd) /= 0D0) PRINT *, "SIJ ", sij_cache(k_sd)
|
|
enddo
|
|
|
|
! |I>
|
|
do i_I=1,N_det_ref
|
|
! Find triples and quadruple grand parents
|
|
call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint)
|
|
if (degree1 > 4) then
|
|
cycle
|
|
endif
|
|
|
|
do i_state=1,N_states
|
|
dIa(i_state) = 0.d0
|
|
enddo
|
|
|
|
! <I| <> |alpha>
|
|
do k_sd=1,idx_alpha(0)
|
|
|
|
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
|
|
if (degree > 2) then
|
|
cycle
|
|
endif
|
|
|
|
! <I| /k\ |alpha>
|
|
|
|
! |l> = Exc(k -> alpha) |I>
|
|
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
|
|
call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2)
|
|
do k=1,N_int
|
|
tmp_det(k,1) = psi_ref(k,1,i_I)
|
|
tmp_det(k,2) = psi_ref(k,2,i_I)
|
|
enddo
|
|
logical :: ok
|
|
call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
|
|
|
|
do i_state=1,N_states
|
|
dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
|
|
enddo
|
|
|
|
! <I| \l/ |alpha>
|
|
do i_state=1,N_states
|
|
dka(i_state) = 0.d0
|
|
enddo
|
|
|
|
if (ok) then
|
|
do l_sd=k_sd+1,idx_alpha(0)
|
|
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
|
|
if (degree == 0) then
|
|
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
|
|
do i_state=1,N_states
|
|
dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
|
|
enddo
|
|
exit
|
|
endif
|
|
enddo
|
|
|
|
else if (perturbative_triples) then
|
|
! Linked
|
|
|
|
hka = hij_cache(idx_alpha(k_sd))
|
|
if (dabs(hka) > 1.d-12) then
|
|
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
|
|
|
|
do i_state=1,N_states
|
|
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
|
dka(i_state) = hka / Delta_E_inv(i_state)
|
|
enddo
|
|
endif
|
|
|
|
endif
|
|
|
|
if (perturbative_triples.and. (degree2 == 1) ) then
|
|
call i_h_j(psi_ref(1,1,i_I),tmp_det,Nint,hka)
|
|
hka = hij_cache(idx_alpha(k_sd)) - hka
|
|
if (dabs(hka) > 1.d-12) then
|
|
call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq(1,1,i_alpha),Delta_E_inv)
|
|
do i_state=1,N_states
|
|
ASSERT (Delta_E_inv(i_state) < 0.d0)
|
|
dka(i_state) = hka / Delta_E_inv(i_state)
|
|
enddo
|
|
endif
|
|
|
|
endif
|
|
|
|
do i_state=1,N_states
|
|
dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
|
|
enddo
|
|
enddo
|
|
|
|
do i_state=1,N_states
|
|
ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
|
|
enddo
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
hla = hij_cache(k_sd)
|
|
sla = sij_cache(k_sd)
|
|
do i_state=1,N_states
|
|
dIa_hla(i_state,k_sd) = dIa(i_state) * hla
|
|
dIa_sla(i_state,k_sd) = dIa(i_state) * sla
|
|
enddo
|
|
enddo
|
|
do i_state=1,N_states
|
|
if(dabs(psi_ref_coef(1,i_state)).ge.1.d-3)then
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
p1 = 1
|
|
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
!$OMP ATOMIC
|
|
contrib(i_state) += hdress * psi_ref_coef(p1, i_state) * psi_non_ref_coef(k_sd, i_state)
|
|
!$OMP ATOMIC
|
|
delta_ij_(i_state,k_sd) += hdress
|
|
!$OMP ATOMIC
|
|
!delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
delta_ii_(i_state) -= hdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
!$OMP ATOMIC
|
|
delta_ij_s2_(i_state,k_sd) += sdress
|
|
!$OMP ATOMIC
|
|
!delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
delta_ii_s2_(i_state) -= sdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
|
|
enddo
|
|
else
|
|
!stop "dress with coef < 1d-3"
|
|
delta_ii_(i_state) = 0.d0
|
|
do l_sd=1,idx_alpha(0)
|
|
k_sd = idx_alpha(l_sd)
|
|
p1 = 1
|
|
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
|
|
!$OMP ATOMIC
|
|
delta_ij_(i_state,k_sd) = delta_ij_(i_state,k_sd) + 0.5d0*hdress
|
|
!$OMP ATOMIC
|
|
delta_ij_s2_(i_state,k_sd) = delta_ij_s2_(i_state,k_sd) + 0.5d0*sdress
|
|
enddo
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)
|
|
deallocate(miniList, idx_miniList)
|
|
end
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, mrcc_previous_E, (N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
!energy difference between last two mrcc iterations
|
|
END_DOC
|
|
mrcc_previous_E(:) = ref_bitmask_energy
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_ij_mrcc_zmq, (N_states,N_det_non_ref,N_det_ref) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_ii_mrcc_zmq, (N_states, N_det_ref) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_zmq, (N_states,N_det_non_ref,N_det_ref) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_ii_s2_mrcc_zmq, (N_states, N_det_ref) ]
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer :: i,j,k
|
|
|
|
double precision, allocatable :: mrcc(:)
|
|
double precision :: E_CI_before, relative_error
|
|
double precision, save :: errr = 0d0
|
|
|
|
allocate(mrcc(N_states))
|
|
|
|
|
|
delta_ij_mrcc_zmq = 0d0
|
|
delta_ii_mrcc_zmq = 0d0
|
|
delta_ij_s2_mrcc_zmq = 0d0
|
|
delta_ii_s2_mrcc_zmq = 0d0
|
|
|
|
!call random_seed()
|
|
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
|
|
threshold_selectors = 1.d0
|
|
threshold_generators = 1d0
|
|
if(errr /= 0d0) then
|
|
errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
|
|
else
|
|
errr = 1d-4
|
|
end if
|
|
relative_error = errr
|
|
print *, "RELATIVE ERROR", relative_error
|
|
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(relative_error))
|
|
|
|
mrcc_previous_E(:) = mrcc_E0_denominator(:)
|
|
do i=N_det_non_ref,1,-1
|
|
delta_ii_mrcc_zmq(:,1) -= delta_ij_mrcc_zmq(:, i, 1) / psi_ref_coef(1,1) * psi_non_ref_coef(i, 1)
|
|
delta_ii_s2_mrcc_zmq(:,1) -= delta_ij_s2_mrcc_zmq(:, i, 1) / psi_ref_coef(1,1) * psi_non_ref_coef(i, 1)
|
|
end do
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2, (N_states,N_det_non_ref,N_det_ref) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_ii_s2, (N_states, N_det_ref) ]
|
|
use bitmasks
|
|
implicit none
|
|
integer :: i, j, i_state
|
|
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
|
if(mrmode == 4) then
|
|
do i = 1, N_det_ref
|
|
do i_state = 1, N_states
|
|
delta_ii(i_state,i)= delta_ii_mrcc_sto(i_state,i)
|
|
delta_ii_s2(i_state,i)= delta_ii_s2_mrcc_sto(i_state,i)
|
|
enddo
|
|
do j = 1, N_det_non_ref
|
|
do i_state = 1, N_states
|
|
delta_ij(i_state,j,i) = delta_ij_mrcc_sto(i_state,j,i)
|
|
delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc_sto(i_state,j,i)
|
|
enddo
|
|
end do
|
|
end do
|
|
! else if(mrmode == 10) then
|
|
! do i = 1, N_det_ref
|
|
! do i_state = 1, N_states
|
|
! delta_ii(i_state,i)= delta_ii_mrsc2(i_state,i)
|
|
! delta_ii_s2(i_state,i)= delta_ii_s2_mrsc2(i_state,i)
|
|
! enddo
|
|
! do j = 1, N_det_non_ref
|
|
! do i_state = 1, N_states
|
|
! delta_ij(i_state,j,i) = delta_ij_mrsc2(i_state,j,i)
|
|
! delta_ij_s2(i_state,j,i) = delta_ij_s2_mrsc2(i_state,j,i)
|
|
! enddo
|
|
! end do
|
|
! end do
|
|
else if(mrmode == 5) then
|
|
do i = 1, N_det_ref
|
|
do i_state = 1, N_states
|
|
delta_ii(i_state,i)= delta_ii_mrcc_zmq(i_state,i)
|
|
delta_ii_s2(i_state,i)= delta_ii_s2_mrcc_zmq(i_state,i)
|
|
enddo
|
|
do j = 1, N_det_non_ref
|
|
do i_state = 1, N_states
|
|
delta_ij(i_state,j,i) = delta_ij_mrcc_zmq(i_state,j,i)
|
|
delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc_zmq(i_state,j,i)
|
|
enddo
|
|
end do
|
|
end do
|
|
else if(mrmode == 3) then
|
|
do i = 1, N_det_ref
|
|
do i_state = 1, N_states
|
|
delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
|
|
delta_ii_s2(i_state,i)= delta_ii_s2_mrcc(i_state,i)
|
|
enddo
|
|
do j = 1, N_det_non_ref
|
|
do i_state = 1, N_states
|
|
delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i)
|
|
delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc(i_state,j,i)
|
|
enddo
|
|
end do
|
|
end do
|
|
|
|
! =-=-= BEGIN STATE AVERAGE
|
|
! do i = 1, N_det_ref
|
|
! delta_ii(:,i)= delta_ii_mrcc(1,i)
|
|
! delta_ii_s2(:,i)= delta_ii_s2_mrcc(1,i)
|
|
! do i_state = 2, N_states
|
|
! delta_ii(:,i) += delta_ii_mrcc(i_state,i)
|
|
! delta_ii_s2(:,i) += delta_ii_s2_mrcc(i_state,i)
|
|
! enddo
|
|
! do j = 1, N_det_non_ref
|
|
! delta_ij(:,j,i) = delta_ij_mrcc(1,j,i)
|
|
! delta_ij_s2(:,j,i) = delta_ij_s2_mrcc(1,j,i)
|
|
! do i_state = 2, N_states
|
|
! delta_ij(:,j,i) += delta_ij_mrcc(i_state,j,i)
|
|
! delta_ij_s2(:,j,i) += delta_ij_s2_mrcc(i_state,j,i)
|
|
! enddo
|
|
! end do
|
|
! end do
|
|
! delta_ij = delta_ij * (1.d0/dble(N_states))
|
|
! delta_ii = delta_ii * (1.d0/dble(N_states))
|
|
! =-=-= END STATE AVERAGE
|
|
!
|
|
! do i = 1, N_det_ref
|
|
! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
|
|
! do j = 1, N_det_non_ref
|
|
! delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_sub_ij(i,j,i_state)
|
|
! end do
|
|
! end do
|
|
else if(mrmode == 2) then
|
|
do i = 1, N_det_ref
|
|
do i_state = 1, N_states
|
|
delta_ii(i_state,i)= delta_ii_old(i_state,i)
|
|
delta_ii_s2(i_state,i)= delta_ii_s2_old(i_state,i)
|
|
enddo
|
|
do j = 1, N_det_non_ref
|
|
do i_state = 1, N_states
|
|
delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i)
|
|
delta_ij_s2(i_state,j,i) = delta_ij_s2_old(i_state,j,i)
|
|
enddo
|
|
end do
|
|
end do
|
|
else if(mrmode == 1) then
|
|
do i = 1, N_det_ref
|
|
do i_state = 1, N_states
|
|
delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
|
|
delta_ii_s2(i_state,i)= delta_mrcepa0_ii_s2(i,i_state)
|
|
enddo
|
|
do j = 1, N_det_non_ref
|
|
do i_state = 1, N_states
|
|
delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state)
|
|
delta_ij_s2(i_state,j,i) = delta_mrcepa0_ij_s2(i,j,i_state)
|
|
enddo
|
|
end do
|
|
end do
|
|
else
|
|
stop "invalid mrmode"
|
|
end if
|
|
|
|
!if(mrmode == 2 .or. mrmode == 3) then
|
|
! do i = 1, N_det_ref
|
|
! do i_state = 1, N_states
|
|
! delta_ii(i_state,i) += delta_ii_cancel(i_state,i)
|
|
! enddo
|
|
! do j = 1, N_det_non_ref
|
|
! do i_state = 1, N_states
|
|
! delta_ij(i_state,j,i) += delta_ij_cancel(i_state,j,i)
|
|
! enddo
|
|
! end do
|
|
! end do
|
|
!end if
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
|
|
&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_int,2,N_det_non_ref) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_int,2,N_det_ref) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (N_int,2) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0, (N_int,2,N_det_non_ref) ]
|
|
&BEGIN_PROVIDER [ integer, nlink, (N_det_ref) ]
|
|
&BEGIN_PROVIDER [ integer, linked, (N_det_non_ref,N_det_ref) ]
|
|
&BEGIN_PROVIDER [ integer, blokMwen, (N_det_non_ref,N_det_ref) ]
|
|
&BEGIN_PROVIDER [ double precision, searchance, (N_det_ref) ]
|
|
&BEGIN_PROVIDER [ integer, child_num, (N_det_non_ref,N_det_ref) ]
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind),allocatable :: det_noactive(:,:,:)
|
|
integer, allocatable :: shortcut(:), idx(:)
|
|
integer(bit_kind) :: nonactive_sorb(N_int,2), det(N_int, 2)
|
|
integer i, II, j, k, n, ni, blok, degree
|
|
logical, external :: detEq
|
|
|
|
allocate(det_noactive(N_int, 2, N_det_non_ref))
|
|
allocate(idx(N_det_non_ref), shortcut(0:N_det_non_ref+1))
|
|
print *, "pre start"
|
|
active_sorb(:,:) = 0_8
|
|
nonactive_sorb(:,:) = not(0_8)
|
|
|
|
if(N_det_ref > 1) then
|
|
do i=1, N_det_ref
|
|
do k=1, N_int
|
|
active_sorb(k,1) = ior(psi_ref(k,1,i), active_sorb(k,1))
|
|
active_sorb(k,2) = ior(psi_ref(k,2,i), active_sorb(k,2))
|
|
nonactive_sorb(k,1) = iand(psi_ref(k,1,i), nonactive_sorb(k,1))
|
|
nonactive_sorb(k,2) = iand(psi_ref(k,2,i), nonactive_sorb(k,2))
|
|
end do
|
|
end do
|
|
do k=1, N_int
|
|
active_sorb(k,1) = iand(active_sorb(k,1), not(nonactive_sorb(k,1)))
|
|
active_sorb(k,2) = iand(active_sorb(k,2), not(nonactive_sorb(k,2)))
|
|
end do
|
|
end if
|
|
|
|
|
|
do i=1, N_det_non_ref
|
|
do k=1, N_int
|
|
det_noactive(k,1,i) = iand(psi_non_ref(k,1,i), not(active_sorb(k,1)))
|
|
det_noactive(k,2,i) = iand(psi_non_ref(k,2,i), not(active_sorb(k,2)))
|
|
end do
|
|
end do
|
|
|
|
call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
|
|
|
|
do i=1,N_det_non_ref
|
|
det_cepa0(:,:,i) = psi_non_ref(:,:,det_cepa0_idx(i))
|
|
end do
|
|
|
|
cepa0_shortcut(0) = 1
|
|
cepa0_shortcut(1) = 1
|
|
do i=2,N_det_non_ref
|
|
if(.not. detEq(det_noactive(1,1,i), det_noactive(1,1,i-1), N_int)) then
|
|
cepa0_shortcut(0) += 1
|
|
cepa0_shortcut(cepa0_shortcut(0)) = i
|
|
end if
|
|
end do
|
|
cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1
|
|
|
|
if(.true.) then
|
|
do i=1,cepa0_shortcut(0)
|
|
n = cepa0_shortcut(i+1) - cepa0_shortcut(i)
|
|
call sort_dets_ab(det_cepa0(1,1,cepa0_shortcut(i)), idx, shortcut, n, N_int)
|
|
do k=1,n
|
|
idx(k) = det_cepa0_idx(cepa0_shortcut(i)-1+idx(k))
|
|
end do
|
|
det_cepa0_idx(cepa0_shortcut(i):cepa0_shortcut(i)+n-1) = idx(:n)
|
|
end do
|
|
end if
|
|
|
|
|
|
do i=1,N_det_ref
|
|
do k=1, N_int
|
|
det_ref_active(k,1,i) = iand(psi_ref(k,1,i), active_sorb(k,1))
|
|
det_ref_active(k,2,i) = iand(psi_ref(k,2,i), active_sorb(k,2))
|
|
end do
|
|
end do
|
|
|
|
do i=1,N_det_non_ref
|
|
do k=1, N_int
|
|
det_cepa0_active(k,1,i) = iand(psi_non_ref(k,1,det_cepa0_idx(i)), active_sorb(k,1))
|
|
det_cepa0_active(k,2,i) = iand(psi_non_ref(k,2,det_cepa0_idx(i)), active_sorb(k,2))
|
|
end do
|
|
end do
|
|
|
|
do i=1,N_det_non_ref
|
|
if(.not. detEq(psi_non_ref(1,1,det_cepa0_idx(i)), det_cepa0(1,1,i),N_int)) stop "STOOOP"
|
|
end do
|
|
|
|
searchance = 0d0
|
|
child_num = 0
|
|
do J = 1, N_det_ref
|
|
nlink(J) = 0
|
|
do blok=1,cepa0_shortcut(0)
|
|
do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
|
call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
|
|
if(degree <= 2) then
|
|
nlink(J) += 1
|
|
linked(nlink(J),J) = k
|
|
child_num(k, J) = nlink(J)
|
|
blokMwen(nlink(J),J) = blok
|
|
searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
|
|
end if
|
|
end do
|
|
end do
|
|
end do
|
|
print *, "pre done"
|
|
END_PROVIDER
|
|
|
|
|
|
! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
|
! use bitmasks
|
|
! implicit none
|
|
! integer :: i,j,k
|
|
! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
|
|
! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
|
|
!
|
|
! ! provide lambda_mrcc
|
|
! npres = 0
|
|
! delta_cas = 0d0
|
|
! call wall_time(wall)
|
|
! print *, "dcas ", wall
|
|
! do i_state = 1, N_states
|
|
! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
|
|
! do k=1,N_det_non_ref
|
|
! if(lambda_mrcc(i_state, k) == 0d0) cycle
|
|
! npre = 0
|
|
! do i=1,N_det_ref
|
|
! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
|
|
! if(Hki /= 0d0) then
|
|
! !!$OMP ATOMIC
|
|
! npres(i) += 1
|
|
! npre += 1
|
|
! ipre(npre) = i
|
|
! pre(npre) = Hki
|
|
! end if
|
|
! end do
|
|
!
|
|
!
|
|
! do i=1,npre
|
|
! do j=1,i
|
|
! !!$OMP ATOMIC
|
|
! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
|
|
! end do
|
|
! end do
|
|
! end do
|
|
! !!$OMP END PARALLEL DO
|
|
! npre=0
|
|
! do i=1,N_det_ref
|
|
! npre += npres(i)
|
|
! end do
|
|
! !stop
|
|
! do i=1,N_det_ref
|
|
! do j=1,i
|
|
! delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
|
! end do
|
|
! end do
|
|
! end do
|
|
!
|
|
! call wall_time(wall)
|
|
! print *, "dcas", wall
|
|
! ! stop
|
|
! END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
|
|
use bitmasks
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision :: Sjk,Hjk, Hki, Hij
|
|
!double precision, external :: get_dij
|
|
integer i_state, degree
|
|
|
|
provide lambda_mrcc dIj
|
|
do i_state = 1, N_states
|
|
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,delta_cas_s2,N_det_ref,dij)
|
|
do i=1,N_det_ref
|
|
do j=1,i
|
|
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
|
|
delta_cas(i,j,i_state) = 0d0
|
|
delta_cas_s2(i,j,i_state) = 0d0
|
|
do k=1,N_det_non_ref
|
|
|
|
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
|
|
call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk)
|
|
|
|
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
|
|
delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
|
|
end do
|
|
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
|
delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state)
|
|
end do
|
|
end do
|
|
!$OMP END PARALLEL DO
|
|
end do
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
logical function isInCassd(a,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: a(Nint,2)
|
|
integer(bit_kind) :: inac, virt
|
|
integer :: ni, i, deg
|
|
|
|
|
|
isInCassd = .false.
|
|
|
|
deg = 0
|
|
do i=1,2
|
|
do ni=1,Nint
|
|
virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i)))
|
|
deg += popcnt(iand(virt, a(ni,i)))
|
|
if(deg > 2) return
|
|
end do
|
|
end do
|
|
|
|
deg = 0
|
|
do i=1,2
|
|
do ni=1,Nint
|
|
inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i)))
|
|
deg += popcnt(xor(iand(inac,a(ni,i)), inac))
|
|
if(deg > 2) return
|
|
end do
|
|
end do
|
|
isInCassd = .true.
|
|
end function
|
|
|
|
|
|
subroutine getHP(a,h,p,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: a(Nint,2)
|
|
integer, intent(out) :: h, p
|
|
integer(bit_kind) :: inac, virt
|
|
integer :: ni, i, deg
|
|
|
|
|
|
!isInCassd = .false.
|
|
h = 0
|
|
p = 0
|
|
|
|
deg = 0
|
|
lp : do i=1,2
|
|
do ni=1,Nint
|
|
virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i)))
|
|
deg += popcnt(iand(virt, a(ni,i)))
|
|
if(deg > 2) exit lp
|
|
end do
|
|
end do lp
|
|
p = deg
|
|
|
|
deg = 0
|
|
lh : do i=1,2
|
|
do ni=1,Nint
|
|
inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i)))
|
|
deg += popcnt(xor(iand(inac,a(ni,i)), inac))
|
|
if(deg > 2) exit lh
|
|
end do
|
|
end do lh
|
|
h = deg
|
|
!isInCassd = .true.
|
|
end subroutine
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij_s2, (N_det_ref,N_det_non_ref,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii_s2, (N_det_ref,N_states) ]
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
|
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
|
|
logical :: ok
|
|
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)
|
|
double precision :: contrib, contrib2, contrib_s2, contrib2_s2, HIIi, HJk, wall
|
|
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
|
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
|
|
integer(bit_kind),allocatable :: sortRef(:,:,:)
|
|
integer, allocatable :: idx_sorted_bit(:)
|
|
integer, external :: get_index_in_psi_det_sorted_bit, searchDet
|
|
logical, external :: is_in_wavefunction, detEq
|
|
!double precision, external :: get_dij
|
|
integer :: II, blok
|
|
integer*8, save :: notf = 0
|
|
|
|
call wall_time(wall)
|
|
allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref))
|
|
|
|
sortRef(:,:,:) = det_ref_active(:,:,:)
|
|
call sort_det(sortRef, sortRefIdx, N_det_ref, N_int)
|
|
|
|
idx_sorted_bit(:) = -1
|
|
do i=1,N_det_non_ref
|
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
|
enddo
|
|
|
|
! To provide everything
|
|
contrib = dij(1, 1, 1)
|
|
|
|
delta_mrcepa0_ii(:,:) = 0d0
|
|
delta_mrcepa0_ij(:,:,:) = 0d0
|
|
delta_mrcepa0_ii_s2(:,:) = 0d0
|
|
delta_mrcepa0_ij_s2(:,:,:) = 0d0
|
|
|
|
do i_state = 1, N_states
|
|
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) &
|
|
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
|
|
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
|
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
|
|
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
|
do blok=1,cepa0_shortcut(0)
|
|
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
|
do II=1,N_det_ref
|
|
call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
|
|
if (degree > 2 ) cycle
|
|
|
|
do ni=1,N_int
|
|
made_hole(ni,1) = iand(det_ref_active(ni,1,II), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
|
|
made_hole(ni,2) = iand(det_ref_active(ni,2,II), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
|
|
|
|
made_particle(ni,1) = iand(det_cepa0_active(ni,1,i), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
|
|
made_particle(ni,2) = iand(det_cepa0_active(ni,2,i), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
|
|
end do
|
|
|
|
|
|
kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 !i
|
|
!if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
|
|
|
|
do ni=1,N_int
|
|
if(iand(made_hole(ni,1), det_cepa0_active(ni,1,k)) /= 0) cycle kloop
|
|
if(iand(made_particle(ni,1), det_cepa0_active(ni,1,k)) /= made_particle(ni,1)) cycle kloop
|
|
if(iand(made_hole(ni,2), det_cepa0_active(ni,2,k)) /= 0) cycle kloop
|
|
if(iand(made_particle(ni,2), det_cepa0_active(ni,2,k)) /= made_particle(ni,2)) cycle kloop
|
|
end do
|
|
do ni=1,N_int
|
|
myActive(ni,1) = xor(det_cepa0_active(ni,1,k), made_hole(ni,1))
|
|
myActive(ni,1) = xor(myActive(ni,1), made_particle(ni,1))
|
|
myActive(ni,2) = xor(det_cepa0_active(ni,2,k), made_hole(ni,2))
|
|
myActive(ni,2) = xor(myActive(ni,2), made_particle(ni,2))
|
|
end do
|
|
|
|
j = searchDet(sortRef, myActive, N_det_ref, N_int)
|
|
if(j == -1) then
|
|
cycle
|
|
end if
|
|
j = sortRefIdx(j)
|
|
!$OMP ATOMIC
|
|
notf = notf+1
|
|
|
|
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
|
contrib = delta_cas(II, J, i_state)* dij(J, det_cepa0_idx(k), i_state)
|
|
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
|
|
|
if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
|
|
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
|
|
contrib2_s2 = contrib_s2 / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
|
|
!$OMP ATOMIC
|
|
delta_mrcepa0_ii(J,i_state) -= contrib2
|
|
delta_mrcepa0_ii_s2(J,i_state) -= contrib2_s2
|
|
else
|
|
contrib = contrib * 0.5d0
|
|
contrib_s2 = contrib_s2 * 0.5d0
|
|
end if
|
|
!$OMP ATOMIC
|
|
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
|
delta_mrcepa0_ij_s2(J, det_cepa0_idx(i), i_state) += contrib_s2
|
|
|
|
end do kloop
|
|
end do
|
|
end do
|
|
end do
|
|
!$OMP END PARALLEL DO
|
|
end do
|
|
deallocate(idx_sorted_bit)
|
|
call wall_time(wall)
|
|
print *, "cepa0", wall, notf
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_sub_ii, (N_det_ref, N_states) ]
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer :: i_state, i, i_I, J, k, degree, degree2, l, deg, ni
|
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
|
logical :: ok
|
|
double precision :: phase_Ji, phase_Ik, phase_Ii
|
|
double precision :: contrib, contrib2, delta_IJk, HJk, HIk, HIl
|
|
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii
|
|
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
|
integer, allocatable :: idx_sorted_bit(:)
|
|
integer, external :: get_index_in_psi_det_sorted_bit
|
|
|
|
integer :: II, blok
|
|
|
|
provide delta_cas lambda_mrcc
|
|
allocate(idx_sorted_bit(N_det))
|
|
idx_sorted_bit(:) = -1
|
|
do i=1,N_det_non_ref
|
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
|
enddo
|
|
|
|
do i_state = 1, N_states
|
|
delta_sub_ij(:,:,:) = 0d0
|
|
delta_sub_ii(:,:) = 0d0
|
|
|
|
provide mo_bielec_integrals_in_map
|
|
|
|
|
|
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) &
|
|
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
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|
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
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|
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib2, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
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|
!$OMP private(det_tmp, det_tmp2, II, blok) &
|
|
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
|
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
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|
do i=1,N_det_non_ref
|
|
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
|
|
do J=1,N_det_ref
|
|
call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int)
|
|
if(degree == -1) cycle
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|
|
|
|
|
do II=1,N_det_ref
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|
call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int)
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|
|
|
if(.not. ok) cycle
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|
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
|
|
if(l == 0) cycle
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|
l = idx_sorted_bit(l)
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|
|
|
call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl)
|
|
|
|
do k=1,N_det_non_ref
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|
if(lambda_mrcc(i_state, k) == 0d0) cycle
|
|
call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int)
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|
|
|
det_tmp(:,:) = 0_bit_kind
|
|
det_tmp2(:,:) = 0_bit_kind
|
|
|
|
ok = .true.
|
|
do ni=1,N_int
|
|
det_tmp(ni,1) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,k)), not(active_sorb(ni,1)))
|
|
det_tmp(ni,2) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,i)), not(active_sorb(ni,1)))
|
|
ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
|
|
|
|
det_tmp(ni,1) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,k)), not(active_sorb(ni,2)))
|
|
det_tmp(ni,2) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,i)), not(active_sorb(ni,2)))
|
|
ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
|
|
end do
|
|
|
|
if(ok) cycle
|
|
|
|
|
|
call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk)
|
|
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk)
|
|
if(HJk == 0) cycle
|
|
!assert HIk == 0
|
|
delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
|
|
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
|
if(ok) cycle
|
|
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
|
if(dabs(psi_ref_coef(II,i_state)).ge.1.d-3) then
|
|
contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
|
|
!$OMP ATOMIC
|
|
delta_sub_ii(II,i_state) -= contrib2
|
|
else
|
|
contrib = contrib * 0.5d0
|
|
endif
|
|
!$OMP ATOMIC
|
|
delta_sub_ij(II, i, i_state) += contrib
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
!$OMP END PARALLEL DO
|
|
end do
|
|
deallocate(idx_sorted_bit)
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine set_det_bit(det, p, s)
|
|
implicit none
|
|
integer(bit_kind),intent(inout) :: det(N_int, 2)
|
|
integer, intent(in) :: p, s
|
|
integer :: ni, pos
|
|
|
|
ni = (p-1)/bit_kind_size + 1
|
|
pos = mod(p-1, bit_kind_size)
|
|
det(ni,s) = ibset(det(ni,s), pos)
|
|
end subroutine
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, h_cache, (N_det_ref,N_det_non_ref) ]
|
|
&BEGIN_PROVIDER [ double precision, s2_cache, (N_det_ref,N_det_non_ref) ]
|
|
implicit none
|
|
integer :: i,j
|
|
do i=1,N_det_ref
|
|
do j=1,N_det_non_ref
|
|
call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, h_cache(i,j))
|
|
call get_s2(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, s2_cache(i,j))
|
|
end do
|
|
end do
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
subroutine filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator,n_selected, Nint
|
|
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k,m
|
|
logical :: is_in_wavefunction
|
|
integer,allocatable :: degree(:)
|
|
integer,allocatable :: idx(:)
|
|
logical :: good
|
|
|
|
integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
|
|
integer, intent(out) :: N_tq
|
|
|
|
integer :: nt,ni
|
|
logical, external :: is_connected_to, is_generable
|
|
|
|
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
|
|
integer,intent(in) :: N_miniList
|
|
|
|
allocate(degree(psi_det_size))
|
|
allocate(idx(0:psi_det_size))
|
|
N_tq = 0
|
|
|
|
i_loop : do i=1,N_selected
|
|
do k=1, N_minilist
|
|
if(is_generable(miniList(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
|
|
end do
|
|
|
|
! Select determinants that are triple or quadruple excitations
|
|
! from the ref
|
|
good = .True.
|
|
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
|
|
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
|
|
do k=1,idx(0)
|
|
if (degree(k) < 3) then
|
|
good = .False.
|
|
exit
|
|
endif
|
|
enddo
|
|
if (good) then
|
|
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
|
|
N_tq += 1
|
|
do k=1,N_int
|
|
tq(k,1,N_tq) = det_buffer(k,1,i)
|
|
tq(k,2,N_tq) = det_buffer(k,2,i)
|
|
enddo
|
|
endif
|
|
endif
|
|
enddo i_loop
|
|
end
|
|
|
|
|
|
subroutine filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator,n_selected, Nint
|
|
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k,m
|
|
logical :: is_in_wavefunction
|
|
integer,allocatable :: degree(:)
|
|
integer,allocatable :: idx(:)
|
|
logical :: good
|
|
|
|
integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
|
|
integer, intent(out) :: N_tq
|
|
|
|
integer :: nt,ni
|
|
logical, external :: is_connected_to, is_generable
|
|
|
|
integer(bit_kind),intent(in) :: microlist(Nint,2,*)
|
|
integer,intent(in) :: ptr_microlist(0:*)
|
|
integer,intent(in) :: N_microlist(0:*)
|
|
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
|
|
|
integer :: mobiles(2), smallerlist
|
|
|
|
|
|
allocate(degree(psi_det_size))
|
|
allocate(idx(0:psi_det_size))
|
|
N_tq = 0
|
|
|
|
i_loop : do i=1,N_selected
|
|
call getMobiles(det_buffer(1,1,i), key_mask, mobiles, Nint)
|
|
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
|
|
smallerlist = mobiles(1)
|
|
else
|
|
smallerlist = mobiles(2)
|
|
end if
|
|
|
|
if(N_microlist(smallerlist) > 0) then
|
|
do k=ptr_microlist(smallerlist), ptr_microlist(smallerlist)+N_microlist(smallerlist)-1
|
|
if(is_generable(microlist(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
|
|
end do
|
|
end if
|
|
|
|
if(N_microlist(0) > 0) then
|
|
do k=1, N_microlist(0)
|
|
if(is_generable(microlist(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
|
|
end do
|
|
end if
|
|
|
|
! Select determinants that are triple or quadruple excitations
|
|
! from the ref
|
|
good = .True.
|
|
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
|
|
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
|
|
do k=1,idx(0)
|
|
if (degree(k) < 3) then
|
|
good = .False.
|
|
exit
|
|
endif
|
|
enddo
|
|
if (good) then
|
|
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
|
|
N_tq += 1
|
|
do k=1,N_int
|
|
tq(k,1,N_tq) = det_buffer(k,1,i)
|
|
tq(k,2,N_tq) = det_buffer(k,2,i)
|
|
enddo
|
|
endif
|
|
endif
|
|
enddo i_loop
|
|
end
|
|
|
|
|
|
|
|
|