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https://github.com/LCPQ/quantum_package
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experimental mrcc_sto
This commit is contained in:
Yann Garniron
parent
b5750ed87b
commit
df26d62868
@ -1,6 +1,199 @@
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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 :: curn, in_teeth_step, curlim, curnorm
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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(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)
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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_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_mrcc, (N_states, N_det_ref) ]
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@ -43,7 +236,7 @@ use bitmasks
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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)
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endif
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end do
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@ -59,7 +252,7 @@ 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)
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use bitmasks
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implicit none
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@ -99,6 +292,7 @@ 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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if (perturbative_triples) then
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PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
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@ -290,8 +484,8 @@ 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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@ -336,8 +530,20 @@ end
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integer :: i, j, i_state
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
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if(mrmode == 3) then
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if(mrmode == 4) then
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do i = 1, N_det_ref
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do i_state = 1, N_states
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delta_ii(i_state,i)= delta_ii_mrcc_sto(i_state,i)
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delta_ii_s2(i_state,i)= delta_ii_s2_mrcc_sto(i_state,i)
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enddo
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do j = 1, N_det_non_ref
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do i_state = 1, N_states
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delta_ij(i_state,j,i) = delta_ij_mrcc_sto(i_state,j,i)
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delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc_sto(i_state,j,i)
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enddo
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end do
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end do
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else if(mrmode == 3) then
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do i = 1, N_det_ref
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do i_state = 1, N_states
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delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
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