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https://github.com/LCPQ/quantum_package
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merged mrcc_sto
This commit is contained in:
Yann Garniron
commit
eb5b802bfb
@ -1,6 +1,200 @@
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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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@ -86,9 +280,11 @@ END_PROVIDER
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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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@ -96,7 +292,7 @@ END_PROVIDER
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
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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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@ -117,7 +313,7 @@ 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_ii_mrcc, delta_ij_s2_mrcc, delta_ii_s2_mrcc, gen,n,buf,N_int,omask)
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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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@ -133,7 +329,7 @@ END_PROVIDER
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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)
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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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@ -173,6 +369,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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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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@ -268,6 +467,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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k_sd = idx_alpha(l_sd)
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call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
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call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd))
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!if(sij_cache(k_sd) /= 0D0) PRINT *, "SIJ ", sij_cache(k_sd)
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enddo
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! |I>
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@ -364,31 +564,42 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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hla = hij_cache(k_sd)
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sla = sij_cache(k_sd)
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do i_state=1,N_states
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dIa_hla(i_state,k_sd) = dIa(i_state) * hla
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dIa_sla(i_state,k_sd) = dIa(i_state) * sla
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dIa_hla(i_state,k_sd) = dIa(i_state) * hla * coef
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dIa_sla(i_state,k_sd) = dIa(i_state) * sla * coef
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enddo
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enddo
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do i_state=1,N_states
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if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then
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if(dabs(psi_ref_coef(1,i_state)).ge.1.d-3)then
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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p1 = 1
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hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
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sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
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!$OMP ATOMIC
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
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contrib(i_state) += hdress * psi_ref_coef(p1, i_state) * psi_non_ref_coef(k_sd, i_state)
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!$OMP ATOMIC
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delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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delta_ij_(i_state,k_sd,p1) += hdress
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!$OMP ATOMIC
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delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
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!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)
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delta_ii_(i_state,p1) -= hdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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!$OMP ATOMIC
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delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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delta_ij_s2_(i_state,k_sd,p1) += sdress
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!$OMP ATOMIC
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!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)
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delta_ii_s2_(i_state,p1) -= sdress / psi_ref_coef(p1,i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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enddo
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else
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delta_ii_(i_state,i_I) = 0.d0
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!stop "dress with coef < 1d-3"
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delta_ii_(i_state,1) = 0.d0
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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p1 = 1
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hdress = dIa_hla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
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sdress = dIa_sla(i_state,k_sd) * psi_ref_coef(i_I,i_state) / psi_ref_coef(p1,i_state)
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!$OMP ATOMIC
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
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delta_ij_(i_state,k_sd,p1) = delta_ij_(i_state,k_sd,p1) + 0.5d0*hdress
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!$OMP ATOMIC
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delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd)
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delta_ij_s2_(i_state,k_sd,p1) = delta_ij_s2_(i_state,k_sd,p1) + 0.5d0*sdress
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enddo
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endif
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enddo
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@ -400,6 +611,338 @@ end
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|
||||
subroutine mrcc_part_dress_1c(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask,coef,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(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) += 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
|
||||
!errr = errr / 2d0
|
||||
if(errr /= 0d0) then
|
||||
errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
|
||||
else
|
||||
errr = 4d-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))
|
||||
!errr =
|
||||
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) ]
|
||||
@ -410,8 +953,35 @@ end
|
||||
integer :: i, j, i_state
|
||||
|
||||
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
||||
|
||||
if(mrmode == 3) then
|
||||
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 == 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
|
||||
print *, "De", delta_ij(1,:5,1)
|
||||
print *, "Ds", delta_ij_s2(1,1000:1005,1)
|
||||
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)
|
||||
|
||||
23
plugins/mrcepa0/energy.irp.f
Normal file
23
plugins/mrcepa0/energy.irp.f
Normal file
@ -0,0 +1,23 @@
|
||||
BEGIN_PROVIDER [ logical, initialize_mrcc_E0_denominator ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! If true, initialize mrcc_E0_denominator
|
||||
END_DOC
|
||||
initialize_mrcc_E0_denominator = .True.
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mrcc_E0_denominator, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! E0 in the denominator of the mrcc
|
||||
END_DOC
|
||||
if (initialize_mrcc_E0_denominator) then
|
||||
mrcc_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
||||
! mrcc_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
|
||||
! mrcc_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
|
||||
call write_double(6,mrcc_E0_denominator(1)+nuclear_repulsion, 'mrcc Energy denominator')
|
||||
else
|
||||
mrcc_E0_denominator = -huge(1.d0)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
80
plugins/mrcepa0/ezfio_interface.irp.f
Normal file
80
plugins/mrcepa0/ezfio_interface.irp.f
Normal file
@ -0,0 +1,80 @@
|
||||
! DO NOT MODIFY BY HAND
|
||||
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
||||
! from file /home/garniron/quantum_package/src/mrcepa0/EZFIO.cfg
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical, perturbative_triples ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Compute perturbative contribution of the Triples
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_mrcepa0_perturbative_triples(has)
|
||||
if (has) then
|
||||
call ezfio_get_mrcepa0_perturbative_triples(perturbative_triples)
|
||||
else
|
||||
print *, 'mrcepa0/perturbative_triples not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Threshold on the convergence of the dressed CI energy
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_mrcepa0_thresh_dressed_ci(has)
|
||||
if (has) then
|
||||
call ezfio_get_mrcepa0_thresh_dressed_ci(thresh_dressed_ci)
|
||||
else
|
||||
print *, 'mrcepa0/thresh_dressed_ci not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Maximum number of dressed CI iterations
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_mrcepa0_n_it_max_dressed_ci(has)
|
||||
if (has) then
|
||||
call ezfio_get_mrcepa0_n_it_max_dressed_ci(n_it_max_dressed_ci)
|
||||
else
|
||||
print *, 'mrcepa0/n_it_max_dressed_ci not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, lambda_type ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! lambda type
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_mrcepa0_lambda_type(has)
|
||||
if (has) then
|
||||
call ezfio_get_mrcepa0_lambda_type(lambda_type)
|
||||
else
|
||||
print *, 'mrcepa0/lambda_type not found in EZFIO file'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
76
plugins/mrcepa0/mrcc_slave.irp.f
Normal file
76
plugins/mrcepa0/mrcc_slave.irp.f
Normal file
@ -0,0 +1,76 @@
|
||||
program mrcc_slave
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Helper program to compute the mrcc in distributed mode.
|
||||
END_DOC
|
||||
print *, "SLAVE"
|
||||
read_wf = .False.
|
||||
distributed_davidson = .False.
|
||||
SOFT_TOUCH read_wf distributed_davidson
|
||||
call provide_everything
|
||||
call switch_qp_run_to_master
|
||||
call run_wf
|
||||
end
|
||||
|
||||
subroutine provide_everything
|
||||
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
|
||||
end
|
||||
|
||||
subroutine run_wf
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
double precision :: energy(N_states_diag)
|
||||
character*(64) :: states(1)
|
||||
integer :: rc, i
|
||||
|
||||
call provide_everything
|
||||
|
||||
zmq_context = f77_zmq_ctx_new ()
|
||||
states(1) = 'mrcc'
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
do
|
||||
|
||||
call wait_for_states(states,zmq_state,1)
|
||||
|
||||
if(trim(zmq_state) == 'Stopped') then
|
||||
|
||||
exit
|
||||
|
||||
else if (trim(zmq_state) == 'mrcc') then
|
||||
|
||||
! Selection
|
||||
! ---------
|
||||
|
||||
print *, 'mrcc'
|
||||
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order
|
||||
|
||||
!$OMP PARALLEL PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
call mrcc_slave_tcp(i, energy)
|
||||
!$OMP END PARALLEL
|
||||
print *, 'mrcc done'
|
||||
|
||||
endif
|
||||
|
||||
end do
|
||||
end
|
||||
|
||||
subroutine mrcc_slave_tcp(i,energy)
|
||||
implicit none
|
||||
double precision, intent(in) :: energy(N_states_diag)
|
||||
integer, intent(in) :: i
|
||||
logical :: lstop
|
||||
lstop = .False.
|
||||
call run_mrcc_slave(0,i,energy,lstop)
|
||||
end
|
||||
|
||||
27
plugins/mrcepa0/mrcc_sto.irp.f
Normal file
27
plugins/mrcepa0/mrcc_sto.irp.f
Normal file
@ -0,0 +1,27 @@
|
||||
program mrsc2sub
|
||||
implicit none
|
||||
double precision, allocatable :: energy(:)
|
||||
allocate (energy(N_states))
|
||||
|
||||
!!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
|
||||
mrmode = 4
|
||||
|
||||
read_wf = .True.
|
||||
SOFT_TOUCH read_wf
|
||||
call set_generators_bitmasks_as_holes_and_particles
|
||||
if (.True.) then
|
||||
integer :: i,j
|
||||
do j=1,N_states
|
||||
do i=1,N_det
|
||||
psi_coef(i,j) = CI_eigenvectors(i,j)
|
||||
enddo
|
||||
enddo
|
||||
SOFT_TOUCH psi_coef
|
||||
endif
|
||||
call run(N_states,energy)
|
||||
if(do_pt2)then
|
||||
call run_pt2(N_states,energy)
|
||||
endif
|
||||
deallocate(energy)
|
||||
end
|
||||
|
||||
38
plugins/mrcepa0/mrcc_stoch.irp.f
Normal file
38
plugins/mrcepa0/mrcc_stoch.irp.f
Normal file
@ -0,0 +1,38 @@
|
||||
program mrcc_stoch
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
SOFT_TOUCH read_wf
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
logical, external :: detEq
|
||||
|
||||
double precision, allocatable :: mrcc(:)
|
||||
integer :: degree
|
||||
integer :: n_det_before, to_select
|
||||
double precision :: threshold_davidson_in
|
||||
|
||||
double precision :: E_CI_before, relative_error
|
||||
|
||||
allocate (mrcc(N_states))
|
||||
mrcc = 0.d0
|
||||
!call random_seed()
|
||||
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 1d0
|
||||
relative_error = 5.d-2
|
||||
call ZMQ_mrcc(E_CI_before, mrcc, relative_error)
|
||||
!print *, 'Final step'
|
||||
!print *, 'N_det = ', N_det
|
||||
print *, 'mrcc = ', mrcc
|
||||
!print *, 'E = ', E_CI_before
|
||||
!print *, 'E+mrcc = ', E_CI_before+mrcc
|
||||
!print *, '-----'
|
||||
!call ezfio_set_full_ci_zmq_energy_mrcc(E_CI_before+mrcc(1))
|
||||
end
|
||||
|
||||
|
||||
590
plugins/mrcepa0/mrcc_stoch_routines.irp.f
Normal file
590
plugins/mrcepa0/mrcc_stoch_routines.irp.f
Normal file
@ -0,0 +1,590 @@
|
||||
BEGIN_PROVIDER [ integer, fragment_first ]
|
||||
implicit none
|
||||
fragment_first = first_det_of_teeth(1)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
|
||||
use dress_types
|
||||
use f77_zmq
|
||||
|
||||
implicit none
|
||||
|
||||
character(len=64000) :: task
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
|
||||
integer, external :: omp_get_thread_num
|
||||
double precision, intent(in) :: relative_error, E
|
||||
double precision, intent(out) :: mrcc(N_states)
|
||||
double precision, intent(out) :: delta(N_states, N_det_non_ref)
|
||||
double precision, intent(out) :: delta_s2(N_states, N_det_non_ref)
|
||||
|
||||
|
||||
integer :: i, j, k, Ncp
|
||||
|
||||
double precision, external :: omp_get_wtime
|
||||
double precision :: time
|
||||
|
||||
|
||||
|
||||
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
|
||||
|
||||
|
||||
|
||||
print *, '========== ================= ================= ================='
|
||||
print *, ' Samples Energy Stat. Error Seconds '
|
||||
print *, '========== ================= ================= ================='
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,'mrcc')
|
||||
call zmq_put_psi(zmq_to_qp_run_socket,1,mrcc_e0_denominator,size(mrcc_e0_denominator))
|
||||
|
||||
! call get_carlo_workbatch(Ncp, tbc, cp, cp_at, cp_N)
|
||||
|
||||
do i=1,comb_teeth
|
||||
print *, "TOOTH", first_det_of_teeth(i+1) - first_det_of_teeth(i)
|
||||
end do
|
||||
!stop
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
integer :: ipos
|
||||
ipos=1
|
||||
do i=1,N_mrcc_jobs
|
||||
if(mrcc_jobs(i) > fragment_first) then
|
||||
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, mrcc_jobs(i)
|
||||
ipos += 20
|
||||
if (ipos > 63980) then
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
|
||||
ipos=1
|
||||
endif
|
||||
else
|
||||
do j=1,fragment_count
|
||||
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, mrcc_jobs(i)
|
||||
ipos += 20
|
||||
if (ipos > 63980) then
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
|
||||
ipos=1
|
||||
endif
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
if (ipos > 1) then
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
|
||||
endif
|
||||
|
||||
call zmq_set_running(zmq_to_qp_run_socket)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
|
||||
!$OMP PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
|
||||
else
|
||||
call mrcc_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, 'mrcc')
|
||||
|
||||
print *, '========== ================= ================= ================='
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine mrcc_slave_inproc(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
|
||||
call run_mrcc_slave(1,i,mrcc_e0_denominator)
|
||||
end
|
||||
|
||||
|
||||
subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
|
||||
use dress_types
|
||||
use f77_zmq
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
|
||||
double precision, intent(in) :: relative_error, E
|
||||
double precision, intent(out) :: mrcc(N_states)
|
||||
double precision, allocatable :: cp(:,:,:,:)
|
||||
|
||||
double precision, intent(out) :: delta(N_states, N_det_non_ref)
|
||||
double precision, intent(out) :: delta_s2(N_states, N_det_non_ref)
|
||||
double precision, allocatable :: delta_loc(:,:,:), delta_det(:,:,:,:)
|
||||
double precision, allocatable :: mrcc_detail(:,:)
|
||||
double precision :: mrcc_mwen(N_states)
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
|
||||
integer :: more
|
||||
integer :: i, j, k, i_state, N, ntask
|
||||
integer, allocatable :: task_id(:)
|
||||
integer :: Nindex
|
||||
integer, allocatable :: ind(:)
|
||||
double precision, save :: time0 = -1.d0
|
||||
double precision :: time, timeLast, old_tooth
|
||||
double precision, external :: omp_get_wtime
|
||||
integer :: cur_cp, old_cur_cp
|
||||
integer, allocatable :: parts_to_get(:)
|
||||
logical, allocatable :: actually_computed(:)
|
||||
integer :: total_computed
|
||||
|
||||
allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
|
||||
allocate(cp(N_states, N_det_non_ref, N_cp, 2), mrcc_detail(N_states, N_det_generators))
|
||||
allocate(delta_loc(N_states, N_det_non_ref, 2))
|
||||
mrcc_detail = 0d0
|
||||
delta_det = 0d0
|
||||
!mrcc_detail = mrcc_detail / 0d0
|
||||
cp = 0d0
|
||||
total_computed = 0
|
||||
character*(512) :: task
|
||||
|
||||
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
|
||||
|
||||
mrcc_mwen =0.d0
|
||||
|
||||
parts_to_get(:) = 1
|
||||
if(fragment_first > 0) then
|
||||
do i=1,fragment_first
|
||||
parts_to_get(i) = fragment_count
|
||||
enddo
|
||||
endif
|
||||
|
||||
actually_computed = .false.
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket()
|
||||
allocate(task_id(N_det_generators), ind(1))
|
||||
more = 1
|
||||
if (time0 < 0.d0) then
|
||||
call wall_time(time0)
|
||||
endif
|
||||
timeLast = time0
|
||||
cur_cp = 0
|
||||
old_cur_cp = 0
|
||||
pullLoop : do while (more == 1)
|
||||
call pull_mrcc_results(zmq_socket_pull, Nindex, ind, mrcc_mwen, delta_loc, task_id, ntask)
|
||||
|
||||
if(Nindex /= 1) stop "tried pull multiple Nindex"
|
||||
|
||||
do i=1,Nindex
|
||||
mrcc_detail(:, ind(i)) += mrcc_mwen(:)
|
||||
do j=1,N_cp !! optimizable
|
||||
if(cps(ind(i), j) > 0d0) then
|
||||
if(tooth_of_det(ind(i)) < cp_first_tooth(j)) stop "coef on supposedely deterministic det"
|
||||
double precision :: fac
|
||||
integer :: toothMwen
|
||||
logical :: fracted
|
||||
fac = cps(ind(i), j) / cps_N(j) * mrcc_weight_inv(ind(i)) * comb_step
|
||||
do k=1,N_det_non_ref
|
||||
do i_state=1,N_states
|
||||
cp(i_state,k,j,1) += delta_loc(i_state,k,1) * fac
|
||||
cp(i_state,k,j,2) += delta_loc(i_state,k,2) * fac
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
toothMwen = tooth_of_det(ind(i))
|
||||
fracted = (toothMwen /= 0)
|
||||
if(fracted) fracted = (ind(i) == first_det_of_teeth(toothMwen))
|
||||
|
||||
if(fracted) then
|
||||
delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1) * (1d0-fractage(toothMwen))
|
||||
delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2) * (1d0-fractage(toothMwen))
|
||||
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1) * (fractage(toothMwen))
|
||||
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2) * (fractage(toothMwen))
|
||||
else
|
||||
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1)
|
||||
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2)
|
||||
end if
|
||||
|
||||
parts_to_get(ind(i)) -= 1
|
||||
if(parts_to_get(ind(i)) == 0) then
|
||||
actually_computed(ind(i)) = .true.
|
||||
!print *, "CONTRIB", ind(i), psi_non_ref_coef(ind(i),1), mrcc_detail(1, ind(i))
|
||||
total_computed += 1
|
||||
end if
|
||||
end do
|
||||
|
||||
do i=1, ntask
|
||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
|
||||
end do
|
||||
|
||||
time = omp_get_wtime()
|
||||
|
||||
|
||||
|
||||
if(time - timeLast > 1d0 .or. more /= 1) then
|
||||
timeLast = time
|
||||
cur_cp = N_cp
|
||||
if(.not. actually_computed(mrcc_jobs(1))) cycle pullLoop
|
||||
|
||||
do i=2,N_det_generators
|
||||
if(.not. actually_computed(mrcc_jobs(i))) then
|
||||
print *, "first not comp", i
|
||||
cur_cp = done_cp_at(i-1)
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
if(cur_cp == 0) cycle pullLoop
|
||||
|
||||
!!!!!!!!!!!!
|
||||
double precision :: su, su2, eqt, avg, E0, val
|
||||
su = 0d0
|
||||
su2 = 0d0
|
||||
|
||||
if(N_states > 1) stop "mrcc_stoch : N_states == 1"
|
||||
do i=1, int(cps_N(cur_cp))
|
||||
!if(.not. actually_computed(i)) stop "not computed"
|
||||
!call get_comb_val(comb(i), mrcc_detail, cp_first_tooth(cur_cp), val)
|
||||
call get_comb_val(comb(i), mrcc_detail, cur_cp, val)
|
||||
!val = mrcc_detail(1, i) * mrcc_weight_inv(i) * comb_step
|
||||
su += val ! cps(i, cur_cp) * val
|
||||
su2 += val**2 ! cps(i, cur_cp) * val**2
|
||||
end do
|
||||
avg = su / cps_N(cur_cp)
|
||||
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg**2) / cps_N(cur_cp) )
|
||||
E0 = sum(mrcc_detail(1, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
|
||||
if(cp_first_tooth(cur_cp) <= comb_teeth) then
|
||||
E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
|
||||
end if
|
||||
call wall_time(time)
|
||||
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
|
||||
! Termination
|
||||
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
||||
print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
||||
call zmq_abort(zmq_to_qp_run_socket)
|
||||
else
|
||||
if (cur_cp > old_cur_cp) then
|
||||
old_cur_cp = cur_cp
|
||||
print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
||||
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
||||
endif
|
||||
endif
|
||||
end if
|
||||
end do pullLoop
|
||||
|
||||
delta = cp(:,:,cur_cp,1)
|
||||
delta_s2 = cp(:,:,cur_cp,2)
|
||||
|
||||
do i=cp_first_tooth(cur_cp)-1,0,-1
|
||||
delta += delta_det(:,:,i,1)
|
||||
delta_s2 += delta_det(:,:,i,2)
|
||||
end do
|
||||
mrcc(1) = E
|
||||
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
end subroutine
|
||||
|
||||
|
||||
integer function mrcc_find(v, w, sze, imin, imax)
|
||||
implicit none
|
||||
integer, intent(in) :: sze, imin, imax
|
||||
double precision, intent(in) :: v, w(sze)
|
||||
integer :: i,l,h
|
||||
integer, parameter :: block=64
|
||||
|
||||
l = imin
|
||||
h = imax-1
|
||||
|
||||
do while(h-l >= block)
|
||||
i = ishft(h+l,-1)
|
||||
if(w(i+1) > v) then
|
||||
h = i-1
|
||||
else
|
||||
l = i+1
|
||||
end if
|
||||
end do
|
||||
!DIR$ LOOP COUNT (64)
|
||||
do mrcc_find=l,h
|
||||
if(w(mrcc_find) >= v) then
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end function
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, gen_per_cp ]
|
||||
&BEGIN_PROVIDER [ integer, comb_teeth ]
|
||||
&BEGIN_PROVIDER [ integer, N_cps_max ]
|
||||
implicit none
|
||||
comb_teeth = 16
|
||||
N_cps_max = 100
|
||||
!comb_per_cp = 64
|
||||
gen_per_cp = (N_det_generators / N_cps_max) + 1
|
||||
N_cps_max += 1
|
||||
!N_cps_max = N_det_generators / comb_per_cp + 1
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_cp ]
|
||||
&BEGIN_PROVIDER [ double precision, cps_N, (N_cps_max) ]
|
||||
&BEGIN_PROVIDER [ integer, cp_first_tooth, (N_cps_max) ]
|
||||
&BEGIN_PROVIDER [ integer, done_cp_at, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, cps, (N_det_generators, N_cps_max) ]
|
||||
&BEGIN_PROVIDER [ integer, N_mrcc_jobs ]
|
||||
&BEGIN_PROVIDER [ integer, mrcc_jobs, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, comb, (N_det_generators) ]
|
||||
! subroutine get_carlo_workbatch(Ncp, tbc, cps, done_cp_at)
|
||||
implicit none
|
||||
logical, allocatable :: computed(:)
|
||||
integer :: i, j, last_full, dets(comb_teeth)
|
||||
integer :: k, l, cur_cp, under_det(comb_teeth+1)
|
||||
integer, allocatable :: iorder(:), first_cp(:)
|
||||
|
||||
allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
|
||||
allocate(computed(N_det_generators))
|
||||
first_cp = 1
|
||||
cps = 0d0
|
||||
cur_cp = 1
|
||||
done_cp_at = 0
|
||||
|
||||
computed = .false.
|
||||
|
||||
N_mrcc_jobs = first_det_of_comb - 1
|
||||
do i=1, N_mrcc_jobs
|
||||
mrcc_jobs(i) = i
|
||||
computed(i) = .true.
|
||||
end do
|
||||
|
||||
l=first_det_of_comb
|
||||
call RANDOM_NUMBER(comb)
|
||||
do i=1,N_det_generators
|
||||
comb(i) = comb(i) * comb_step
|
||||
!DIR$ FORCEINLINE
|
||||
call add_comb(comb(i), computed, cps(1, cur_cp), N_mrcc_jobs, mrcc_jobs)
|
||||
|
||||
if(N_mrcc_jobs / gen_per_cp > (cur_cp-1) .or. N_mrcc_jobs == N_det_generators) then
|
||||
!if(mod(i, comb_per_cp) == 0 .or. N_mrcc_jobs == N_det_generators) then
|
||||
first_cp(cur_cp+1) = N_mrcc_jobs
|
||||
done_cp_at(N_mrcc_jobs) = cur_cp
|
||||
cps_N(cur_cp) = dfloat(i)
|
||||
if(N_mrcc_jobs /= N_det_generators) then
|
||||
cps(:, cur_cp+1) = cps(:, cur_cp)
|
||||
cur_cp += 1
|
||||
end if
|
||||
!cps(:, cur_cp) = cps(:, cur_cp) / dfloat(i)
|
||||
|
||||
if (N_mrcc_jobs == N_det_generators) exit
|
||||
end if
|
||||
do while (computed(l))
|
||||
l=l+1
|
||||
enddo
|
||||
k=N_mrcc_jobs+1
|
||||
mrcc_jobs(k) = l
|
||||
computed(l) = .True.
|
||||
N_mrcc_jobs = k
|
||||
enddo
|
||||
N_cp = cur_cp
|
||||
if(N_mrcc_jobs /= N_det_generators .or. N_cp > N_cps_max) then
|
||||
print *, N_mrcc_jobs, N_det_generators, N_cp, N_cps_max
|
||||
stop "carlo workcarlo_workbatch"
|
||||
end if
|
||||
|
||||
cur_cp = 0
|
||||
do i=1,N_mrcc_jobs
|
||||
if(done_cp_at(i) /= 0) cur_cp = done_cp_at(i)
|
||||
done_cp_at(i) = cur_cp
|
||||
end do
|
||||
|
||||
|
||||
under_det = 0
|
||||
cp_first_tooth = 0
|
||||
do i=1,N_mrcc_jobs
|
||||
do j=comb_teeth+1,1,-1
|
||||
if(mrcc_jobs(i) <= first_det_of_teeth(j)) then
|
||||
under_det(j) = under_det(j) + 1
|
||||
if(under_det(j) == first_det_of_teeth(j))then
|
||||
do l=done_cp_at(i)+1, N_cp
|
||||
cps(:first_det_of_teeth(j)-1, l) = 0d0
|
||||
cp_first_tooth(l) = j
|
||||
end do
|
||||
cps(first_det_of_teeth(j), done_cp_at(i)+1) = &
|
||||
cps(first_det_of_teeth(j), done_cp_at(i)+1) * fractage(j)
|
||||
end if
|
||||
else
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
cps(:, N_cp) = 0d0
|
||||
cp_first_tooth(N_cp) = comb_teeth+1
|
||||
|
||||
iorder = -1132154665
|
||||
do i=1,N_cp-1
|
||||
call isort(mrcc_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
|
||||
end do
|
||||
! end subroutine
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine get_comb_val(stato, detail, cur_cp, val)
|
||||
implicit none
|
||||
integer, intent(in) :: cur_cp
|
||||
integer :: first
|
||||
double precision, intent(in) :: stato, detail(N_states, N_det_generators)
|
||||
double precision, intent(out) :: val
|
||||
double precision :: curs
|
||||
integer :: j, k
|
||||
integer, external :: mrcc_find
|
||||
|
||||
curs = 1d0 - stato
|
||||
val = 0d0
|
||||
first = cp_first_tooth(cur_cp)
|
||||
|
||||
do j = comb_teeth, first, -1
|
||||
!DIR$ FORCEINLINE
|
||||
k = mrcc_find(curs, mrcc_cweight,size(mrcc_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
||||
!if(k < first_det_of_teeth(first)) exit
|
||||
if(k == first_det_of_teeth(first)) then
|
||||
val += detail(1, k) * mrcc_weight_inv(k) * comb_step * fractage(first)
|
||||
else
|
||||
val += detail(1, k) * mrcc_weight_inv(k) * comb_step
|
||||
end if
|
||||
|
||||
curs -= comb_step
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine get_comb(stato, dets)
|
||||
implicit none
|
||||
double precision, intent(in) :: stato
|
||||
integer, intent(out) :: dets(comb_teeth)
|
||||
double precision :: curs
|
||||
integer :: j
|
||||
integer, external :: mrcc_find
|
||||
|
||||
curs = 1d0 - stato
|
||||
do j = comb_teeth, 1, -1
|
||||
!DIR$ FORCEINLINE
|
||||
dets(j) = mrcc_find(curs, mrcc_cweight,size(mrcc_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
||||
curs -= comb_step
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine add_comb(com, computed, cp, N, tbc)
|
||||
implicit none
|
||||
double precision, intent(in) :: com
|
||||
integer, intent(inout) :: N
|
||||
double precision, intent(inout) :: cp(N_det_non_ref)
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
integer, intent(inout) :: tbc(N_det_generators)
|
||||
integer :: i, k, l, dets(comb_teeth)
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
call get_comb(com, dets)
|
||||
|
||||
k=N+1
|
||||
do i = 1, comb_teeth
|
||||
l = dets(i)
|
||||
cp(l) += 1d0 ! mrcc_weight_inv(l) * comb_step
|
||||
if(.not.(computed(l))) then
|
||||
tbc(k) = l
|
||||
k = k+1
|
||||
computed(l) = .true.
|
||||
end if
|
||||
end do
|
||||
N = k-1
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mrcc_weight, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, mrcc_weight_inv, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, mrcc_cweight, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, mrcc_cweight_cache, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, fractage, (comb_teeth) ]
|
||||
&BEGIN_PROVIDER [ double precision, comb_step ]
|
||||
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
|
||||
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
|
||||
&BEGIN_PROVIDER [ integer, tooth_of_det, (N_det_generators) ]
|
||||
implicit none
|
||||
integer :: i
|
||||
double precision :: norm_left, stato
|
||||
integer, external :: mrcc_find
|
||||
|
||||
mrcc_weight(1) = psi_coef_generators(1,1)**2
|
||||
mrcc_cweight(1) = psi_coef_generators(1,1)**2
|
||||
|
||||
do i=1,N_det_generators
|
||||
mrcc_weight(i) = psi_coef_generators(i,1)**2
|
||||
enddo
|
||||
|
||||
! Important to loop backwards for numerical precision
|
||||
mrcc_cweight(N_det_generators) = mrcc_weight(N_det_generators)
|
||||
do i=N_det_generators-1,1,-1
|
||||
mrcc_cweight(i) = mrcc_weight(i) + mrcc_cweight(i+1)
|
||||
end do
|
||||
|
||||
do i=1,N_det_generators
|
||||
mrcc_weight(i) = mrcc_weight(i) / mrcc_cweight(1)
|
||||
mrcc_cweight(i) = mrcc_cweight(i) / mrcc_cweight(1)
|
||||
enddo
|
||||
|
||||
do i=1,N_det_generators-1
|
||||
mrcc_cweight(i) = 1.d0 - mrcc_cweight(i+1)
|
||||
end do
|
||||
mrcc_cweight(N_det_generators) = 1.d0
|
||||
|
||||
norm_left = 1d0
|
||||
|
||||
comb_step = 1d0/dfloat(comb_teeth)
|
||||
first_det_of_comb = 1
|
||||
do i=1,N_det_generators
|
||||
if(mrcc_weight(i)/norm_left < .25d0*comb_step) then
|
||||
first_det_of_comb = i
|
||||
exit
|
||||
end if
|
||||
norm_left -= mrcc_weight(i)
|
||||
end do
|
||||
first_det_of_comb = max(2,first_det_of_comb)
|
||||
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
|
||||
|
||||
|
||||
comb_step = (1d0 - mrcc_cweight(first_det_of_comb-1)) * comb_step
|
||||
|
||||
stato = 1d0 - comb_step
|
||||
iloc = N_det_generators
|
||||
do i=comb_teeth, 1, -1
|
||||
integer :: iloc
|
||||
iloc = mrcc_find(stato, mrcc_cweight, N_det_generators, 1, iloc)
|
||||
first_det_of_teeth(i) = iloc
|
||||
fractage(i) = (mrcc_cweight(iloc) - stato) / mrcc_weight(iloc)
|
||||
stato -= comb_step
|
||||
end do
|
||||
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
||||
first_det_of_teeth(1) = first_det_of_comb
|
||||
|
||||
|
||||
if(first_det_of_teeth(1) /= first_det_of_comb) then
|
||||
print *, 'Error in ', irp_here
|
||||
stop "comb provider"
|
||||
endif
|
||||
|
||||
do i=1,N_det_generators
|
||||
mrcc_weight_inv(i) = 1.d0/mrcc_weight(i)
|
||||
enddo
|
||||
|
||||
tooth_of_det(:first_det_of_teeth(1)-1) = 0
|
||||
do i=1,comb_teeth
|
||||
tooth_of_det(first_det_of_teeth(i):first_det_of_teeth(i+1)-1) = i
|
||||
end do
|
||||
|
||||
!double precision :: cur
|
||||
!fractage = 1d0
|
||||
!do i=1,comb_teeth-1
|
||||
! cur = 1d0 - dfloat(i)*comb_step
|
||||
|
||||
!end do
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -41,12 +41,12 @@ subroutine run(N_st,energy)
|
||||
print *, 'Iteration', iteration, '/', n_it_mrcc_max
|
||||
print *, '==============================================='
|
||||
print *, ''
|
||||
E_old = sum(ci_energy_dressed(1:N_states))
|
||||
E_old = mrcc_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
||||
do i=1,N_st
|
||||
call write_double(6,ci_energy_dressed(i),"Energy")
|
||||
enddo
|
||||
call diagonalize_ci_dressed(lambda)
|
||||
E_new = sum(ci_energy_dressed(1:N_states))
|
||||
E_new = mrcc_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
|
||||
! if (.true.) then
|
||||
! provide delta_ij_mrcc_pouet
|
||||
! endif
|
||||
|
||||
244
plugins/mrcepa0/run_mrcc_slave.irp.f
Normal file
244
plugins/mrcepa0/run_mrcc_slave.irp.f
Normal file
@ -0,0 +1,244 @@
|
||||
|
||||
BEGIN_PROVIDER [ integer, fragment_count ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of fragments for the deterministic part
|
||||
END_DOC
|
||||
fragment_count = 1 !! (elec_alpha_num-n_core_orb)**2
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine run_mrcc_slave(thread,iproc,energy)
|
||||
use dress_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
double precision, intent(in) :: energy(N_states_diag)
|
||||
integer, intent(in) :: thread, iproc
|
||||
integer :: rc, i
|
||||
|
||||
integer :: worker_id, task_id(1), ctask, ltask
|
||||
character*(512) :: task
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_push
|
||||
|
||||
logical :: done
|
||||
|
||||
double precision,allocatable :: mrcc_detail(:,:)
|
||||
integer :: ind(1)
|
||||
integer :: Nindex
|
||||
|
||||
integer(bit_kind),allocatable :: abuf(:,:,:)
|
||||
integer(bit_kind) :: mask(N_int,2), omask(N_int,2)
|
||||
|
||||
double precision,allocatable :: delta_ij_loc(:,:,:)
|
||||
double precision,allocatable :: delta_ii_loc(:,:)
|
||||
!double precision,allocatable :: delta_ij_s2_loc(:,:,:)
|
||||
!double precision,allocatable :: delta_ii_s2_loc(:,:)
|
||||
integer :: h,p,n
|
||||
logical :: ok
|
||||
double precision :: contrib(N_states)
|
||||
|
||||
allocate(delta_ij_loc(N_states,N_det_non_ref,2) &
|
||||
,delta_ii_loc(N_states,2))! &
|
||||
!,delta_ij_s2_loc(N_states,N_det_non_ref,N_det_ref) &
|
||||
!,delta_ii_s2_loc(N_states, N_det_ref))
|
||||
|
||||
|
||||
allocate(abuf(N_int, 2, N_det_non_ref))
|
||||
|
||||
allocate(mrcc_detail(N_states, N_det_generators))
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
|
||||
if(worker_id == -1) then
|
||||
print *, "WORKER -1"
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
return
|
||||
end if
|
||||
!buf%N = 0
|
||||
ctask = 1
|
||||
Nindex=1
|
||||
mrcc_detail = 0d0
|
||||
do
|
||||
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
|
||||
|
||||
done = task_id(ctask) == 0
|
||||
if (done) then
|
||||
ctask = ctask - 1
|
||||
else
|
||||
integer :: i_generator, i_i_generator, subset
|
||||
read (task,*) subset, ind
|
||||
|
||||
! if(buf%N == 0) then
|
||||
! ! Only first time
|
||||
! call create_selection_buffer(1, 2, buf)
|
||||
! end if
|
||||
do i_i_generator=1, Nindex
|
||||
contrib = 0d0
|
||||
i_generator = ind(i_i_generator)
|
||||
delta_ij_loc = 0d0
|
||||
delta_ii_loc = 0d0
|
||||
!delta_ij_s2_loc = 0d0
|
||||
!delta_ii_s2_loc = 0d0
|
||||
!call select_connected(i_generator,energy,mrcc_detail(1, i_i_generator),buf,subset)
|
||||
|
||||
!!!!!!!!!!!!!!!!!!!!!!
|
||||
!if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
|
||||
do h=1, hh_shortcut(0)
|
||||
call apply_hole_local(psi_det_generators(1,1,i_generator), hh_exists(1, h), mask, ok, N_int)
|
||||
if(.not. ok) cycle
|
||||
omask = 0_bit_kind
|
||||
if(hh_exists(1, h) /= 0) omask = mask
|
||||
n = 1
|
||||
do p=hh_shortcut(h), hh_shortcut(h+1)-1
|
||||
call apply_particle_local(mask, pp_exists(1, p), abuf(1,1,n), ok, N_int)
|
||||
if(ok) n = n + 1
|
||||
if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
|
||||
end do
|
||||
n = n - 1
|
||||
|
||||
if(n /= 0) then
|
||||
call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ii_loc(1,1), delta_ij_loc(1,1,2), delta_ii_loc(1,2), &
|
||||
i_generator,n,abuf,N_int,omask,1d0,contrib)
|
||||
endif
|
||||
end do
|
||||
!!!!!!!!!!!!!!!!!!!!!!
|
||||
!print *, "contrib", i_generator, contrib
|
||||
mrcc_detail(:, i_i_generator) = contrib
|
||||
if(Nindex /= 1) stop "run_mrcc_slave multiple dress not supported"
|
||||
enddo
|
||||
endif
|
||||
|
||||
if(done .or. (ctask == size(task_id)) ) then
|
||||
! if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
|
||||
do i=1, ctask
|
||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
|
||||
end do
|
||||
if(ctask > 0) then
|
||||
call push_mrcc_results(zmq_socket_push, Nindex, ind, mrcc_detail, delta_ij_loc(1,1,1), task_id(1), ctask)
|
||||
mrcc_detail(:,:Nindex) = 0d0
|
||||
! buf%cur = 0
|
||||
end if
|
||||
ctask = 0
|
||||
end if
|
||||
|
||||
if(done) exit
|
||||
ctask = ctask + 1
|
||||
end do
|
||||
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
! call delete_selection_buffer(buf)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine push_mrcc_results(zmq_socket_push, N, ind, mrcc_detail, delta_loc, task_id, ntask)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
double precision, intent(in) :: mrcc_detail(N_states, N_det_generators)
|
||||
double precision, intent(in) :: delta_loc(N_states, N_det_non_ref, 2)
|
||||
integer, intent(in) :: ntask, N, ind(*), task_id(*)
|
||||
integer :: rc, i
|
||||
|
||||
if(N/=1) stop "mrcc_stoch, tried to push N>1"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop "push"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, ind, 4*N, ZMQ_SNDMORE)
|
||||
if(rc /= 4*N) stop "push"
|
||||
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, mrcc_detail, 8*N_states*N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states*N) stop "push"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,1), 8*N_states*N_det_non_ref*N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states*N_det_non_ref*N) stop "push"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,2), 8*N_states*N_det_non_ref*N, ZMQ_SNDMORE)
|
||||
if(rc /= 8*N_states*N_det_non_ref*N) stop "push"
|
||||
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop "push"
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id, ntask*4, 0)
|
||||
if(rc /= 4*ntask) stop "push"
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
character*(2) :: ok
|
||||
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||
IRP_ENDIF
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine pull_mrcc_results(zmq_socket_pull, N, ind, mrcc_detail, delta_loc, task_id, ntask)
|
||||
use dress_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
double precision, intent(inout) :: mrcc_detail(N_states)
|
||||
double precision, intent(inout) :: delta_loc(N_states, N_det_non_ref, 2)
|
||||
double precision, allocatable :: mrcc_dress_mwen(:,:)
|
||||
integer, intent(out) :: ind(*)
|
||||
integer, intent(out) :: N, ntask, task_id(*)
|
||||
integer :: rc, rn, i
|
||||
|
||||
allocate(mrcc_dress_mwen(N_states, N_det_non_ref))
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
|
||||
if(rc /= 4) stop "pull"
|
||||
if(N /= 1) stop "mrcc : pull with N>1 not supported"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0)
|
||||
if(rc /= 4*N) stop "pull"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, mrcc_detail, N_states*8*N, 0)
|
||||
if(rc /= 8*N_states*N) stop "pull"
|
||||
|
||||
!do i=1,N
|
||||
rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,1), N_states*8*N_det_non_ref, 0)
|
||||
if(rc /= 8*N_states*N_det_non_ref) stop "pull"
|
||||
!call add_to_dress_buffer(mrcc_dress(1), ind(i), mrcc_dress_mwen)
|
||||
!end do
|
||||
|
||||
!do i=1,N
|
||||
rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,2), N_states*8*N_det_non_ref, 0)
|
||||
if(rc /= 8*N_states*N_det_non_ref) stop "pull"
|
||||
!call add_to_dress_buffer(mrcc_dress(2), ind(i), mrcc_dress_mwen)
|
||||
!end do
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
|
||||
if(rc /= 4) stop "pull"
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, ntask*4, 0)
|
||||
if(rc /= 4*ntask) stop "pull"
|
||||
|
||||
! Activate is zmq_socket_pull is a REP
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
|
||||
IRP_ENDIF
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mrcc_workload, (N_det_generators) ]
|
||||
integer :: i
|
||||
do i=1,N_det_generators
|
||||
mrcc_workload(i) = dfloat(N_det_generators - i + 1)**2
|
||||
end do
|
||||
mrcc_workload = mrcc_workload / sum(mrcc_workload)
|
||||
END_PROVIDER
|
||||
|
||||
Loading…
Reference in New Issue
Block a user