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@ -74,117 +74,117 @@ BEGIN_PROVIDER [ double precision, mrcc_norm_acc, (0:N_det_non_ref, N_states) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_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)
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!double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_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_ij_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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!$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
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!$OMP shared(contrib,psi_det_generators, 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_ij_s2_mrcc_sto, &
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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 j=1,N_det_non_ref
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curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
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end do
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print *, "NORM DELTA ", dsqrt(curnorm)
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END_PROVIDER
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! BEGIN_PROVIDER [ double precision, delta_ij_mrcc_sto,(N_states,N_det_non_ref) ]
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!&BEGIN_PROVIDER [ double precision, delta_ij_s2_mrcc_sto, (N_states,N_det_non_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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!
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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)
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! !double precision :: delta_ij_s2_mrcc_tmp(N_states,N_det_non_ref)
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!
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! coefs = 0d0
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! coefs(:mrcc_teeth(1,1)-1) = 1d0
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!
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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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!
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! !coefs = coefs * dfloat(N_det_generators)
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!
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!
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! delta_ij_mrcc_sto = 0d0
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! delta_ij_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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! !$OMP shared(N_det_generators, coefs,N_det_non_ref, delta_ij_mrcc_sto) &
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! !$OMP shared(contrib,psi_det_generators, 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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!
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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_ij_s2_mrcc_sto, &
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! 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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!
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!
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!
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! curnorm = 0d0
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! do j=1,N_det_non_ref
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! curnorm += delta_ij_mrcc_sto(1,j)*delta_ij_mrcc_sto(1,j)
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! end do
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! print *, "NORM DELTA ", dsqrt(curnorm)
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!
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!END_PROVIDER
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@ -206,19 +206,15 @@ END_PROVIDER
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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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double precision :: c0(N_states)
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provide dij
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delta_ij_cancel = 0d0
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do i_state = 1, N_states
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c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
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enddo
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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, c0)
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!$OMP private(contrib, contrib_s2, i_state)
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do kk = 1, nlink(i)
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k = det_cepa0_idx(linked(kk, i))
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blok = blokMwen(kk, i)
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@ -239,9 +235,9 @@ END_PROVIDER
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contrib = (dij(j, l, i_state) - dij(i, k, i_state)) * delta_cas(i,j,i_state)! * Hla *phase_ia * phase_ik
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contrib_s2 = dij(j, l, i_state) - dij(i, k, i_state)! * Sla*phase_ia * phase_ik
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!$OMP ATOMIC
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delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state) * c0(i_state)
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delta_ij_cancel(i_state,l) += contrib * psi_ref_coef(i,i_state)
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!$OMP ATOMIC
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delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state) * c0(i_state)
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delta_ij_s2_cancel(i_state,l) += contrib_s2* psi_ref_coef(i,i_state)
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end do
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end do
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end do
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@ -292,7 +288,7 @@ END_PROVIDER
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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_ij_s2_mrcc, gen,n,buf,N_int,omask,1d0,contrib)
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call mrcc_part_dress(delta_ij_mrcc, delta_ij_s2_mrcc, gen,n,buf,N_int,omask,contrib)
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endif
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end do
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@ -308,270 +304,7 @@ END_PROVIDER
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! end subroutine
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subroutine mrcc_part_dress(delta_ij_, delta_ij_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)
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double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_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(:)
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integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
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integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
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integer :: mobiles(2), smallerlist
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logical, external :: detEq, is_generable
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!double precision, external :: get_dij, get_dij_index
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double precision :: Delta_E_inv(N_states)
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double precision, intent(in) :: coef
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double precision, intent(inout) :: contrib(N_states)
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double precision :: sdress, hdress
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if (perturbative_triples) then
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PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
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endif
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leng = max(N_det_generators, N_det_non_ref)
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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))
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allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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allocate(ptr_microlist(0:mo_tot_num*2+1), &
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N_microlist(0:mo_tot_num*2) )
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allocate( microlist(Nint,2,N_minilist*4), &
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idx_microlist(N_minilist*4))
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if(key_mask(1,1) /= 0) then
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call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
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call filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
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else
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call filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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end if
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deallocate(microlist, idx_microlist)
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double precision :: c0(N_states)
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do i_state=1,N_states
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c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
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enddo
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|
||||
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
|
||||
do l_sd=1,idx_alpha(0)
|
||||
k_sd = idx_alpha(l_sd)
|
||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||
!$OMP ATOMIC
|
||||
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
||||
!$OMP ATOMIC
|
||||
delta_ij_(i_state,k_sd) += hdress
|
||||
!$OMP ATOMIC
|
||||
delta_ij_s2_(i_state,k_sd) += sdress
|
||||
enddo
|
||||
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_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
|
||||
subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_buffer,Nint,key_mask,contrib)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
@ -673,11 +406,6 @@ subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,de
|
||||
end if
|
||||
end if
|
||||
|
||||
double precision :: c0(N_states)
|
||||
do i_state=1,N_states
|
||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||
enddo
|
||||
|
||||
|
||||
do i_alpha=1,N_tq
|
||||
if(key_mask(1,1) /= 0) then
|
||||
@ -815,10 +543,10 @@ subroutine mrcc_part_dress_1c(delta_ij_, delta_ij_s2_, i_generator,n_selected,de
|
||||
do i_state=1,N_states
|
||||
do l_sd=1,idx_alpha(0)
|
||||
k_sd = idx_alpha(l_sd)
|
||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) * c0(i_state)
|
||||
hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
||||
sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state)
|
||||
!$OMP ATOMIC
|
||||
contrib(i_state) += hdress * psi_ref_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
||||
contrib(i_state) += hdress * psi_coef(dressed_column_idx(i_state), i_state) * psi_non_ref_coef(k_sd, i_state)
|
||||
!$OMP ATOMIC
|
||||
delta_ij_(i_state,k_sd) += hdress
|
||||
!$OMP ATOMIC
|
||||
@ -881,13 +609,13 @@ END_PROVIDER
|
||||
implicit none
|
||||
integer :: i, j, i_state
|
||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc, 4=stoch
|
||||
if(mrmode == 4) then
|
||||
do j = 1, N_det_non_ref
|
||||
do i_state = 1, N_states
|
||||
delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
|
||||
delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
|
||||
enddo
|
||||
end do
|
||||
! if(mrmode == 4) then
|
||||
! do j = 1, N_det_non_ref
|
||||
! do i_state = 1, N_states
|
||||
! delta_ij(i_state,j) = delta_ij_mrcc_sto(i_state,j)
|
||||
! delta_ij_s2(i_state,j) = delta_ij_s2_mrcc_sto(i_state,j)
|
||||
! enddo
|
||||
! end do
|
||||
! else if(mrmode == 10) then
|
||||
! do j = 1, N_det_non_ref
|
||||
! do i_state = 1, N_states
|
||||
@ -895,7 +623,7 @@ END_PROVIDER
|
||||
! delta_ij_s2(i_state,j) = delta_ij_s2_mrsc2(i_state,j)
|
||||
! enddo
|
||||
! end do
|
||||
else if(mrmode == 5) then
|
||||
if(mrmode == 5) then
|
||||
do j = 1, N_det_non_ref
|
||||
do i_state = 1, N_states
|
||||
delta_ij(i_state,j) = delta_ij_mrcc_zmq(i_state,j)
|
||||
@ -1054,60 +782,6 @@ END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
||||
! use bitmasks
|
||||
! implicit none
|
||||
! integer :: i,j,k
|
||||
! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
|
||||
! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
|
||||
!
|
||||
! ! provide lambda_mrcc
|
||||
! npres = 0
|
||||
! delta_cas = 0d0
|
||||
! call wall_time(wall)
|
||||
! print *, "dcas ", wall
|
||||
! do i_state = 1, N_states
|
||||
! !!$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
|
||||
! !!$OMP END PARALLEL DO
|
||||
! npre=0
|
||||
! do i=1,N_det_ref
|
||||
! npre += npres(i)
|
||||
! end do
|
||||
! !stop
|
||||
! do i=1,N_det_ref
|
||||
! do j=1,i
|
||||
! delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
||||
! end do
|
||||
! end do
|
||||
! end do
|
||||
!
|
||||
! call wall_time(wall)
|
||||
! print *, "dcas", wall
|
||||
! ! stop
|
||||
! END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
|
||||
@ -1245,11 +919,6 @@ end subroutine
|
||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||
enddo
|
||||
|
||||
double precision :: c0(N_states)
|
||||
do i_state=1,N_states
|
||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||
enddo
|
||||
|
||||
! To provide everything
|
||||
contrib = dij(1, 1, 1)
|
||||
|
||||
@ -1261,7 +930,7 @@ end subroutine
|
||||
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib_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) &
|
||||
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij,c0)
|
||||
!$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
|
||||
@ -1305,8 +974,8 @@ end subroutine
|
||||
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
||||
|
||||
!$OMP ATOMIC
|
||||
delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * c0(i_state) * psi_ref_coef(J,i_state)
|
||||
delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * c0(i_state) * psi_ref_coef(J,i_state)
|
||||
delta_mrcepa0_ij(det_cepa0_idx(i), i_state) += contrib * psi_ref_coef(J,i_state)
|
||||
delta_mrcepa0_ij_s2(det_cepa0_idx(i), i_state) += contrib_s2 * psi_ref_coef(J,i_state)
|
||||
|
||||
end do kloop
|
||||
end do
|
||||
@ -1344,12 +1013,6 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
|
||||
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
||||
enddo
|
||||
|
||||
double precision :: c0(N_states)
|
||||
do i_state=1,N_states
|
||||
c0(i_state) = 1.d0/psi_coef(dressed_column_idx(i_state),i_state)
|
||||
enddo
|
||||
|
||||
|
||||
|
||||
do i_state = 1, N_states
|
||||
delta_sub_ij(:,:) = 0d0
|
||||
@ -1363,7 +1026,7 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
|
||||
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
||||
!$OMP private(det_tmp, det_tmp2, II, blok) &
|
||||
!$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) &
|
||||
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb,c0)
|
||||
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
|
||||
do i=1,N_det_non_ref
|
||||
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
|
||||
do J=1,N_det_ref
|
||||
@ -1411,7 +1074,7 @@ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_non_ref,N_states) ]
|
||||
if(ok) cycle
|
||||
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
||||
!$OMP ATOMIC
|
||||
delta_sub_ij(i, i_state) += contrib* c0(i_state) * psi_ref_coef(II,i_state)
|
||||
delta_sub_ij(i, i_state) += contrib* psi_ref_coef(II,i_state)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -16,8 +16,8 @@
|
||||
f = 1.d0/psi_coef(l,k)
|
||||
do jj = 1, n_det_non_ref
|
||||
j = idx_non_ref(jj)
|
||||
dressing_column_h(j,k) = delta_ij (k,jj)
|
||||
dressing_column_s(j,k) = delta_ij_s2(k,jj)
|
||||
dressing_column_h(j,k) = delta_ij (k,jj) * f
|
||||
dressing_column_s(j,k) = delta_ij_s2(k,jj) * f
|
||||
enddo
|
||||
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
|
||||
dressing_column_h(l,k) -= tmp * f
|
||||
|
||||
@ -97,7 +97,7 @@ subroutine run_mrcc_slave(thread,iproc,energy)
|
||||
n = n - 1
|
||||
|
||||
if(n /= 0) then
|
||||
call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), &
|
||||
call mrcc_part_dress(delta_ij_loc(1,1,1), delta_ij_loc(1,1,2), &
|
||||
i_generator,n,abuf,N_int,omask,contrib)
|
||||
endif
|
||||
end do
|
||||
|
||||
@ -242,8 +242,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
|
||||
if (dressing_state > 0) then
|
||||
|
||||
do istate=1,N_st_diag
|
||||
l = dressed_column_idx(dressing_state)
|
||||
do istate=1,N_st_diag
|
||||
do i=1,sze
|
||||
W(i,shift+istate) += dressing_column_h(i,dressing_state) * U(l,shift+istate)
|
||||
S(i,shift+istate) += dressing_column_s(i,dressing_state) * U(l,shift+istate)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user