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12
TODO
12
TODO
@ -57,4 +57,14 @@ Doc: plugins et qp_plugins
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Ajouter les symetries dans devel
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Compiler ezfio avec openmp
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IMPORTANT:
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Davidson Diagonalization
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------------------------
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Not enough memory: aborting in davidson_diag_hjj_sjj
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2
ocaml/.gitignore
vendored
2
ocaml/.gitignore
vendored
@ -9,6 +9,7 @@ Input_ao_two_e_erf_ints.ml
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Input_ao_two_e_ints.ml
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Input_auto_generated.ml
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Input_becke_numerical_grid.ml
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Input_champ.ml
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Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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@ -21,6 +22,7 @@ Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_scf_utils.ml
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Input_variance.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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@ -609,6 +609,12 @@ BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
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BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
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&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
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implicit none
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BEGIN_DOC
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! pt2_J contains the list of generators after ordering them according to the
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! Monte Carlo sampling.
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!
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! pt2_R(i) is the number of combs drawn when determinant i is computed.
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END_DOC
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integer :: N_c, N_j
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integer :: U, t, i
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double precision :: v
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@ -286,7 +286,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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end if
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end do
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deallocate(indices)
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! !$OMP CRITICAL
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! print *, 'Step1: ', i_generator, preinteresting(0)
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! !$OMP END CRITICAL
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allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
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allocate (mat(N_states, mo_num, mo_num))
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maskInd = -1
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@ -485,6 +489,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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! !$OMP CRITICAL
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! print *, 'Step3: ', i_generator, h1, interesting(0)
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! !$OMP END CRITICAL
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
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@ -623,6 +630,11 @@ end
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes the contributions A(r,s) by
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! comparing the external determinant to all the internal determinants det(i).
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! an applying two particles (r,s) to the mask.
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END_DOC
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integer, intent(in) :: sp, i_gen, N_sel
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integer, intent(in) :: interesting(0:N_sel)
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@ -1198,6 +1210,10 @@ end
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subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Identify the determinants in det which are in the internal space. These are
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! the determinants that can be produced by creating two particles on the mask.
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END_DOC
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integer, intent(in) :: i_gen, N
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integer, intent(in) :: interesting(0:N)
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@ -1217,16 +1233,19 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
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end do
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genl : do i=1, N
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! If det(i) can't be generated by the mask, cycle
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do j=1, N_int
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if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl
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if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
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end do
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! If det(i) < det(i_gen), it hs already been considered
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if(interesting(i) < i_gen) then
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fullMatch = .true.
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return
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end if
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! Identify the particles
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do j=1, N_int
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myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
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myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
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@ -29,7 +29,7 @@ subroutine run_stochastic_cipsi
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pt2 = -huge(1.e0)
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rpt2 = -huge(1.e0)
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norm = 0.d0
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variance = 0.d0
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variance = huge(1.e0)
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if (s2_eig) then
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call make_s2_eigenfunction
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@ -90,7 +90,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
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mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
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call write_double(6,mem,'Estimated memory/thread (Gb)')
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if (qp_max_mem > 0) then
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nproc_target = max(1,int(dble(qp_max_mem)/mem))
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nproc_target = max(1,int(dble(qp_max_mem)/(0.1d0 + mem)))
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nproc_target = min(nproc_target,nproc)
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endif
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@ -20,9 +20,15 @@ subroutine save_iterations(e_, pt2_,n_)
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END_DOC
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integer, intent(in) :: n_
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double precision, intent(in) :: e_(N_states), pt2_(N_states)
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integer :: i
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if (N_iter > 100) then
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return
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if (N_iter == 101) then
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do i=2,N_iter-1
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energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
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pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter)
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enddo
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N_iter = N_iter-1
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TOUCH N_iter
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endif
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energy_iterations(1:N_states,N_iter) = e_(1:N_states)
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