LCPQ/quantum_package
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This commit is contained in:
Anthony Scemama 2016-09-28 00:20:26 +02:00
parent 99bfb591e1
commit bca504aebd
2 changed files with 25 additions and 16 deletions
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8
plugins/CAS_SD/cas_sd_selected.irp.f
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@ -47,8 +47,8 @@ program full_ci
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print *, 'N_states = ', N_states print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2 print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy print *, 'E = ', CI_energy(1:N_states)
print *, 'E+PT2 = ', CI_energy+pt2 print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
print *, '-----' print *, '-----'
call ezfio_set_cas_sd_energy(CI_energy(1)) call ezfio_set_cas_sd_energy(CI_energy(1))
enddo enddo
@ -64,8 +64,8 @@ program full_ci
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print *, 'N_states = ', N_states print *, 'N_states = ', N_states
print *, 'PT2 = ', pt2 print *, 'PT2 = ', pt2
print *, 'E = ', CI_energy print *, 'E = ', CI_energy(1:N_states)
print *, 'E+PT2 = ', CI_energy+pt2 print *, 'E+PT2 = ', CI_energy(1:N_states)+pt2(1:N_states)
print *, '-----' print *, '-----'
call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1)) call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
endif endif

33
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -686,12 +686,12 @@ END_PROVIDER
nex = hh_shortcut(hh_shortcut(0)+1)-1 nex = hh_shortcut(hh_shortcut(0)+1)-1
print *, "TI", nex, N_det_non_ref print *, "TI", nex, N_det_non_ref
allocate(A_ind(N_det_ref+1, nex), A_val(N_det_ref+1, nex)) allocate(A_ind(0:N_det_ref+1, nex), A_val(N_det_ref+1, nex))
allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!! allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!!
allocate(x(nex), AtB(nex)) allocate(x(nex), AtB(nex))
allocate(A_val_mwen(nex), A_ind_mwen(nex)) allocate(A_val_mwen(nex), A_ind_mwen(nex))
allocate(N_col(nex), col_shortcut(nex)) allocate(N_col(nex), col_shortcut(nex))
allocate (x_new(nex)) allocate(x_new(nex))
do s = 1, N_states do s = 1, N_states
@ -740,6 +740,7 @@ END_PROVIDER
A_ind(wk, pp) = i A_ind(wk, pp) = i
end if end if
end do end do
A_ind(0,pp) = wk
end do end do
end do end do
!$OMP END DO !$OMP END DO
@ -748,32 +749,32 @@ END_PROVIDER
AtB = 0d0 AtB = 0d0
AtA_size = 0 AtA_size = 0
wk = 0
col_shortcut = 0 col_shortcut = 0
N_col = 0 N_col = 0
!$OMP PARALLEL DO schedule(dynamic, 100) default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)& !$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)& !$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)&
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s) !$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
!$OMP DO schedule(dynamic, 100)
do at_row = 1, nex do at_row = 1, nex
wk = 0 wk = 0
if(mod(at_row, 10000) == 0) print *, "AtA", at_row, "/", nex if(mod(at_row, 10000) == 0) print *, "AtA", at_row, "/", nex
do i=1,N_det_ref do i=1,A_ind(0,at_row)
if(A_ind(i, at_row) == 0) exit
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), s) * A_val(i, at_row) AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), s) * A_val(i, at_row)
end do end do
do a_col = 1, nex do a_col = 1, nex
t = 0d0 t = 0d0
r1 = 1 r1 = 1
r2 = 1 r2 = 1
do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0)) do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0))
if(A_ind(r1, at_row) < A_ind(r2, a_col)) then if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
r1 += 1 r1 = r1+1
else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
r2 += 1 r2 = r2+1
else else
t = t - A_val(r1, at_row) * A_val(r2, a_col) t = t - A_val(r1, at_row) * A_val(r2, a_col)
r1 += 1 r1 = r1+1
r2 += 1 r2 = r2+1
end if end if
end do end do
@ -791,12 +792,20 @@ END_PROVIDER
!$OMP CRITICAL !$OMP CRITICAL
col_shortcut(at_row) = AtA_size+1 col_shortcut(at_row) = AtA_size+1
N_col(at_row) = wk N_col(at_row) = wk
AtA_ind(AtA_size+1:AtA_size+wk) = A_ind_mwen(:wk) if (AtA_size+wk > size(AtA_ind,1)) then
AtA_val(AtA_size+1:AtA_size+wk) = A_val_mwen(:wk) print *, AtA_size+wk , size(AtA_ind,1)
stop 'too small'
endif
do i=1,wk
AtA_ind(AtA_size+i) = A_ind_mwen(i)
AtA_val(AtA_size+i) = A_val_mwen(i)
enddo
AtA_size += wk AtA_size += wk
!$OMP END CRITICAL !$OMP END CRITICAL
end if end if
end do end do
!$OMP END DO
!$OMP END PARALLEL
if(AtA_size > size(AtA_val)) stop "SIZA" if(AtA_size > size(AtA_val)) stop "SIZA"
print *, "ATA SIZE", ata_size print *, "ATA SIZE", ata_size