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Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
This commit is contained in:
commit
6370d7fce5
@ -312,9 +312,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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end do
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end do
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deallocate(indices)
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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(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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allocate (mat(N_states, mo_num, mo_num))
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@ -466,17 +463,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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fullinteresting(sze+1) = i
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fullinteresting(sze+1) = i
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end if
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end if
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end do
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end do
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allocate (fullminilist (N_int, 2, fullinteresting(0)), &
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allocate (fullminilist (N_int, 2, fullinteresting(0)), &
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minilist (N_int, 2, interesting(0)) )
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minilist (N_int, 2, interesting(0)) )
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! if(pert_2rdm)then
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! allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
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! do i=1,fullinteresting(0)
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! do j = 1, N_states
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! coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
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! enddo
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! enddo
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! endif
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do i=1,fullinteresting(0)
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do i=1,fullinteresting(0)
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fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
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fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
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@ -524,33 +512,19 @@ 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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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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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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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
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! if(.not.pert_2rdm)then
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
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! else
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! call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
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! endif
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end if
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end if
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enddo
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enddo
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if(s1 /= s2) monoBdo = .false.
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if(s1 /= s2) monoBdo = .false.
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enddo
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enddo
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deallocate(fullminilist,minilist)
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deallocate(fullminilist,minilist)
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! if(pert_2rdm)then
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! deallocate(coef_fullminilist_rev)
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! endif
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enddo
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enddo
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enddo
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enddo
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deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
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deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
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deallocate(banned, bannedOrb,mat)
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deallocate(banned, bannedOrb,mat)
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end subroutine
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end subroutine
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
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use bitmasks
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use bitmasks
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use selection_types
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use selection_types
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@ -606,18 +580,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! to a determinant of the future. In that case, the determinant will be
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! to a determinant of the future. In that case, the determinant will be
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! detected as already generated when generating in the future with a
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! detected as already generated when generating in the future with a
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! double excitation.
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! double excitation.
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!
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! if (.not.do_singles) then
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! if ((h1 == p1) .or. (h2 == p2)) then
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! cycle
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! endif
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! endif
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!
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! if (.not.do_doubles) then
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! if ((h1 /= p1).and.(h2 /= p2)) then
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! cycle
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! endif
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! endif
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! -----
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! -----
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if(bannedOrb(p2, s2)) cycle
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if(bannedOrb(p2, s2)) cycle
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@ -974,13 +936,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
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call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
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if(nt == 4) then
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if(nt == 4) then
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! call get_d2_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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else if(nt == 3) then
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else if(nt == 3) then
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! call get_d1_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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else
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else
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! call get_d0_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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end if
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end if
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else if(nt == 4) then
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else if(nt == 4) then
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@ -1540,8 +1499,6 @@ subroutine past_d2(banned, p, sp)
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end if
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end if
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end
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end
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subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
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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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use bitmasks
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implicit none
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implicit none
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@ -64,7 +64,7 @@ subroutine run_cipsi
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endif
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endif
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if (N_det > N_det_max) then
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if (N_det > N_det_max) then
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psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
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psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
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psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
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psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
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N_det = N_det_max
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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soft_touch N_det psi_det psi_coef
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@ -52,7 +52,7 @@ subroutine pt2_tc_bi_ortho
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! call routine_save_right
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! call routine_save_right
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if (N_det > N_det_max) then
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if (N_det > N_det_max) then
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psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
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psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
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psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
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psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
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N_det = N_det_max
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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soft_touch N_det psi_det psi_coef
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@ -134,7 +134,6 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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PROVIDE psi_det_hii selection_weight pseudo_sym
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PROVIDE psi_det_hii selection_weight pseudo_sym
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PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
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PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
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PROVIDE excitation_beta_max excitation_alpha_max excitation_max
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PROVIDE excitation_beta_max excitation_alpha_max excitation_max
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PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
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if (h0_type == 'CFG') then
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if (h0_type == 'CFG') then
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PROVIDE psi_configuration_hii det_to_configuration
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PROVIDE psi_configuration_hii det_to_configuration
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@ -181,7 +181,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
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PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
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PROVIDE banned_excitation
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PROVIDE banned_excitation
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@ -464,15 +463,15 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
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do i = 1, fullinteresting(0)
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do i = 1, fullinteresting(0)
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do k = 1, N_int
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do k = 1, N_int
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fullminilist(k,1,i) = psi_det_sorted_tc(k,1,fullinteresting(i))
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fullminilist(k,1,i) = psi_selectors(k,1,fullinteresting(i))
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fullminilist(k,2,i) = psi_det_sorted_tc(k,2,fullinteresting(i))
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fullminilist(k,2,i) = psi_selectors(k,2,fullinteresting(i))
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enddo
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enddo
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enddo
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enddo
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do i = 1, interesting(0)
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do i = 1, interesting(0)
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do k = 1, N_int
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do k = 1, N_int
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minilist(k,1,i) = psi_det_sorted_tc(k,1,interesting(i))
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minilist(k,1,i) = psi_selectors(k,1,interesting(i))
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minilist(k,2,i) = psi_det_sorted_tc(k,2,interesting(i))
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minilist(k,2,i) = psi_selectors(k,2,interesting(i))
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enddo
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enddo
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enddo
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enddo
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@ -616,7 +615,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc
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PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc
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PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
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mat = 0d0
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mat = 0d0
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@ -628,7 +626,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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negMask(i,2) = not(mask(i,2))
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negMask(i,2) = not(mask(i,2))
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end do
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end do
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! print*,'in selection '
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do i = 1, N_sel
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do i = 1, N_sel
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! call debug_det(det(1,1,i),N_int)
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! print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
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if(interesting(i) < 0) then
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if(interesting(i) < 0) then
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stop 'prefetch interesting(i) and det(i)'
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stop 'prefetch interesting(i) and det(i)'
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endif
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endif
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@ -674,9 +675,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
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perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
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perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
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perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
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end do
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end do
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! call get_d3_h ( det(1,1,i), bannedOrb, banned, mat , mask, p, sp, psi_selectors_coef_transp_tc (1, interesting(i)) )
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! call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_r, mat_l, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
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! , psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) )
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call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
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call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
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call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
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call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
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@ -918,15 +916,26 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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endif
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endif
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val = 4.d0 * psi_h_alpha * alpha_h_psi
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val = 4.d0 * psi_h_alpha * alpha_h_psi
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tmp = dsqrt(delta_E * delta_E + val)
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tmp = dsqrt(delta_E * delta_E + val)
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if (delta_E < 0.d0) then
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! if (delta_E < 0.d0) then
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tmp = -tmp
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! tmp = -tmp
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endif
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! endif
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e_pert(istate) = 0.5d0 * (tmp - delta_E)
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e_pert(istate) = 0.25 * val / delta_E
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! e_pert(istate) = 0.5d0 * (tmp - delta_E)
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if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
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if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
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coef(istate) = e_pert(istate) / alpha_h_psi
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coef(istate) = e_pert(istate) / psi_h_alpha
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else
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else
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coef(istate) = alpha_h_psi / delta_E
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coef(istate) = alpha_h_psi / delta_E
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endif
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endif
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if(selection_tc == 1)then
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if(e_pert(istate).lt.0.d0)then
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e_pert(istate)=0.d0
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else
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e_pert(istate)=-e_pert(istate)
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endif
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else if(selection_tc == -1)then
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if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
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endif
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! if(selection_tc == 1 )then
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! if(selection_tc == 1 )then
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! if(e_pert(istate).lt.0.d0)then
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! if(e_pert(istate).lt.0.d0)then
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@ -940,7 +949,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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enddo
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enddo
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do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1
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do istate = 1, N_states
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do istate = 1, N_states
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@ -125,7 +125,11 @@ subroutine merge_selection_buffers(b1, b2)
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enddo
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enddo
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b2%det => detmp
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b2%det => detmp
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b2%val => val
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b2%val => val
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b2%mini = min(b2%mini,b2%val(b2%N))
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! if(selection_tc == 1)then
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! b2%mini = max(b2%mini,b2%val(b2%N))
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! else
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b2%mini = min(b2%mini,b2%val(b2%N))
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! endif
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b2%cur = nmwen
|
b2%cur = nmwen
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -157,7 +161,11 @@ subroutine sort_selection_buffer(b)
|
|||||||
end do
|
end do
|
||||||
deallocate(b%det,iorder)
|
deallocate(b%det,iorder)
|
||||||
b%det => detmp
|
b%det => detmp
|
||||||
b%mini = min(b%mini,b%val(b%N))
|
! if(selection_tc == 1)then
|
||||||
|
! b%mini = max(b%mini,b%val(b%N))
|
||||||
|
! else
|
||||||
|
b%mini = min(b%mini,b%val(b%N))
|
||||||
|
! endif
|
||||||
b%cur = nmwen
|
b%cur = nmwen
|
||||||
end subroutine
|
end subroutine
|
||||||
|
|
||||||
|
@ -17,7 +17,6 @@ end
|
|||||||
|
|
||||||
subroutine provide_everything
|
subroutine provide_everything
|
||||||
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
|
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
|
||||||
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
|
|
||||||
|
|
||||||
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
|
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
|
||||||
PROVIDE psi_det psi_coef threshold_generators state_average_weight
|
PROVIDE psi_det psi_coef threshold_generators state_average_weight
|
||||||
@ -312,7 +311,6 @@ subroutine run_slave_main
|
|||||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
||||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
|
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
|
||||||
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
|
|
||||||
|
|
||||||
PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
|
PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
|
||||||
|
|
||||||
|
@ -54,7 +54,7 @@ subroutine run_stochastic_cipsi
|
|||||||
|
|
||||||
|
|
||||||
! if (N_det > N_det_max) then
|
! if (N_det > N_det_max) then
|
||||||
! psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
|
! psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
|
||||||
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
|
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
|
||||||
! N_det = N_det_max
|
! N_det = N_det_max
|
||||||
! soft_touch N_det psi_det psi_coef
|
! soft_touch N_det psi_det psi_coef
|
||||||
@ -108,6 +108,7 @@ subroutine run_stochastic_cipsi
|
|||||||
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
|
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
|
||||||
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
|
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
|
||||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
||||||
|
! stop
|
||||||
if (qp_stop()) exit
|
if (qp_stop()) exit
|
||||||
enddo
|
enddo
|
||||||
! print*,'data to extrapolate '
|
! print*,'data to extrapolate '
|
||||||
|
@ -49,9 +49,8 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
|||||||
psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
|
psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth psi_coef psi_l_coef_bi_ortho psi_r_coef_bi_ortho
|
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
|
||||||
|
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef
|
||||||
|
|
||||||
|
|
||||||
call save_tc_bi_ortho_wavefunction
|
call save_tc_bi_ortho_wavefunction
|
||||||
end
|
end
|
||||||
|
@ -43,9 +43,14 @@ END_PROVIDER
|
|||||||
! For Single reference wave functions, the generator is the
|
! For Single reference wave functions, the generator is the
|
||||||
! Hartree-Fock determinant
|
! Hartree-Fock determinant
|
||||||
END_DOC
|
END_DOC
|
||||||
psi_det_sorted_tc_gen = psi_det_sorted_tc
|
psi_det_sorted_tc_gen = psi_det_sorted_tc
|
||||||
psi_coef_sorted_tc_gen = psi_coef_sorted_tc
|
psi_coef_sorted_tc_gen = psi_coef_sorted_tc
|
||||||
psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order
|
psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order
|
||||||
|
integer :: i
|
||||||
|
! do i = 1,N_det
|
||||||
|
! print*,'i = ',i
|
||||||
|
! call debug_det(psi_det_sorted_tc(1,1,i),N_int)
|
||||||
|
! enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -18,15 +18,6 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
|
|||||||
double precision :: norm, norm_max
|
double precision :: norm, norm_max
|
||||||
call write_time(6)
|
call write_time(6)
|
||||||
N_det_selectors = N_det
|
N_det_selectors = N_det
|
||||||
! norm = 1.d0
|
|
||||||
! do i=1,N_det
|
|
||||||
! norm = norm - psi_average_norm_contrib_tc(i)
|
|
||||||
! if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
|
|
||||||
! N_det_selectors = i
|
|
||||||
! exit
|
|
||||||
! endif
|
|
||||||
! enddo
|
|
||||||
N_det_selectors = max(N_det_selectors,N_det_generators)
|
|
||||||
call write_int(6,N_det_selectors,'Number of selectors')
|
call write_int(6,N_det_selectors,'Number of selectors')
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -47,11 +38,9 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
do i=1,N_det_selectors
|
do i=1,N_det_selectors
|
||||||
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
|
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
|
||||||
psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
|
psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
|
||||||
psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
|
psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
|
||||||
! psi_selectors_coef_tc(i,1,k) = 1.d0
|
|
||||||
! psi_selectors_coef_tc(i,2,k) = 1.d0
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -74,25 +63,6 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_selectors_rcoef_bi_orth_transp, (N_states, psi_det_size) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, psi_selectors_lcoef_bi_orth_transp, (N_states, psi_det_size) ]
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, k
|
|
||||||
|
|
||||||
psi_selectors_rcoef_bi_orth_transp = 0.d0
|
|
||||||
psi_selectors_lcoef_bi_orth_transp = 0.d0
|
|
||||||
|
|
||||||
print*,'N_det,N_det_selectors',N_det,N_det_selectors
|
|
||||||
do i = 1, N_det_selectors
|
|
||||||
do k = 1, N_states
|
|
||||||
psi_selectors_rcoef_bi_orth_transp(k,i) = psi_r_coef_sorted_bi_ortho(i,k)
|
|
||||||
psi_selectors_lcoef_bi_orth_transp(k,i) = psi_l_coef_sorted_bi_ortho(i,k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, psi_selectors_size ]
|
BEGIN_PROVIDER [ integer, psi_selectors_size ]
|
||||||
implicit none
|
implicit none
|
||||||
psi_selectors_size = psi_det_size
|
psi_selectors_size = psi_det_size
|
||||||
|
@ -11,7 +11,7 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_tc, (psi_det_size) ]
|
|||||||
psi_average_norm_contrib_tc(:) = 0.d0
|
psi_average_norm_contrib_tc(:) = 0.d0
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
psi_average_norm_contrib_tc(i) = psi_average_norm_contrib_tc(i) + &
|
psi_average_norm_contrib_tc(i) = &
|
||||||
dabs(psi_l_coef_bi_ortho(i,k)*psi_r_coef_bi_ortho(i,k))*state_average_weight(k)
|
dabs(psi_l_coef_bi_ortho(i,k)*psi_r_coef_bi_ortho(i,k))*state_average_weight(k)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -26,33 +26,39 @@ END_PROVIDER
|
|||||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc, (psi_det_size,N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc, (psi_det_size,N_states) ]
|
||||||
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_tc, (psi_det_size) ]
|
&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_tc, (psi_det_size) ]
|
||||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_tc_order, (psi_det_size) ]
|
&BEGIN_PROVIDER [ integer, psi_det_sorted_tc_order, (psi_det_size) ]
|
||||||
|
&BEGIN_PROVIDER [double precision, psi_r_coef_sorted_bi_ortho, (psi_det_size, N_states)]
|
||||||
|
&BEGIN_PROVIDER [double precision, psi_l_coef_sorted_bi_ortho, (psi_det_size, N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Wave function sorted by determinants contribution to the norm (state-averaged)
|
! Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||||
!
|
!
|
||||||
! psi_det_sorted_tc_order(i) -> k : index in psi_det
|
! psi_det_sorted_tc_order(i) -> k : index in psi_det
|
||||||
|
!
|
||||||
|
! psi_r_coef_sorted_bi_ortho : right coefficients corresponding to psi_det_sorted_tc
|
||||||
|
!
|
||||||
|
! psi_l_coef_sorted_bi_ortho : left coefficients corresponding to psi_det_sorted_tc
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k
|
integer :: i,j,k
|
||||||
integer, allocatable :: iorder(:)
|
integer, allocatable :: iorder(:)
|
||||||
allocate ( iorder(N_det) )
|
allocate ( iorder(N_det) )
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
|
|
||||||
iorder(i) = i
|
iorder(i) = i
|
||||||
|
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
|
||||||
enddo
|
enddo
|
||||||
! call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
|
call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
|
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_sorted_tc(i)
|
||||||
do j=1,N_int
|
do j=1,N_int
|
||||||
psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i))
|
psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i))
|
||||||
psi_det_sorted_tc(j,2,i) = psi_det(j,2,iorder(i))
|
psi_det_sorted_tc(j,2,i) = psi_det(j,2,iorder(i))
|
||||||
enddo
|
enddo
|
||||||
psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_sorted_tc(i)
|
psi_det_sorted_tc_order(iorder(i)) = i
|
||||||
psi_det_sorted_tc_order(iorder(i)) = i
|
|
||||||
enddo
|
enddo
|
||||||
double precision :: accu
|
double precision :: accu
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
accu = 0.d0
|
accu = 0.d0
|
||||||
do i=1,N_det
|
do i=1,N_det
|
||||||
psi_coef_sorted_tc(i,k) = dsqrt(dabs(psi_l_coef_bi_ortho(iorder(i),k)*psi_r_coef_bi_ortho(iorder(i),k)))
|
psi_coef_sorted_tc(i,k) = dsqrt(psi_average_norm_contrib_sorted_tc(i))
|
||||||
accu += psi_coef_sorted_tc(i,k)**2
|
accu += psi_coef_sorted_tc(i,k)**2
|
||||||
enddo
|
enddo
|
||||||
accu = 1.d0/dsqrt(accu)
|
accu = 1.d0/dsqrt(accu)
|
||||||
@ -66,28 +72,16 @@ END_PROVIDER
|
|||||||
psi_average_norm_contrib_sorted_tc(N_det+1:psi_det_size) = 0.d0
|
psi_average_norm_contrib_sorted_tc(N_det+1:psi_det_size) = 0.d0
|
||||||
psi_det_sorted_tc_order(N_det+1:psi_det_size) = 0
|
psi_det_sorted_tc_order(N_det+1:psi_det_size) = 0
|
||||||
|
|
||||||
deallocate(iorder)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, psi_r_coef_sorted_bi_ortho, (psi_det_size, N_states)]
|
|
||||||
&BEGIN_PROVIDER [double precision, psi_l_coef_sorted_bi_ortho, (psi_det_size, N_states)]
|
|
||||||
BEGIN_DOC
|
|
||||||
! psi_r_coef_sorted_bi_ortho : right coefficients corresponding to psi_det_sorted_tc
|
|
||||||
! psi_l_coef_sorted_bi_ortho : left coefficients corresponding to psi_det_sorted_tc
|
|
||||||
END_DOC
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, k
|
|
||||||
psi_r_coef_sorted_bi_ortho = 0.d0
|
psi_r_coef_sorted_bi_ortho = 0.d0
|
||||||
psi_l_coef_sorted_bi_ortho = 0.d0
|
psi_l_coef_sorted_bi_ortho = 0.d0
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
psi_r_coef_sorted_bi_ortho(i,1) = psi_r_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
|
psi_r_coef_sorted_bi_ortho(i,1:N_states) = psi_r_coef_bi_ortho(iorder(i),1:N_states)
|
||||||
psi_l_coef_sorted_bi_ortho(i,1) = psi_l_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
|
psi_l_coef_sorted_bi_ortho(i,1:N_states) = psi_l_coef_bi_ortho(iorder(i),1:N_states)
|
||||||
enddo
|
enddo
|
||||||
|
deallocate(iorder)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_tc_bit, (N_int,2,psi_det_size) ]
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_tc_bit, (N_int,2,psi_det_size) ]
|
||||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc_bit, (psi_det_size,N_states) ]
|
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc_bit, (psi_det_size,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
|
@ -136,15 +136,15 @@ BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states)
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
subroutine save_tc_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psilcoef,psircoef)
|
subroutine save_tc_wavefunction_general(ndet,nstates,psidet,sze,dim_psicoef,psilcoef,psircoef)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Save the wave function into the |EZFIO| file
|
! Save the wave function into the |EZFIO| file
|
||||||
END_DOC
|
END_DOC
|
||||||
use bitmasks
|
use bitmasks
|
||||||
include 'constants.include.F'
|
include 'constants.include.F'
|
||||||
integer, intent(in) :: ndet,nstates,dim_psicoef
|
integer, intent(in) :: ndet,nstates,dim_psicoef,sze
|
||||||
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
integer(bit_kind), intent(in) :: psidet(N_int,2,sze)
|
||||||
double precision, intent(in) :: psilcoef(dim_psicoef,nstates)
|
double precision, intent(in) :: psilcoef(dim_psicoef,nstates)
|
||||||
double precision, intent(in) :: psircoef(dim_psicoef,nstates)
|
double precision, intent(in) :: psircoef(dim_psicoef,nstates)
|
||||||
integer*8, allocatable :: psi_det_save(:,:,:)
|
integer*8, allocatable :: psi_det_save(:,:,:)
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||||||
@ -188,23 +188,17 @@ subroutine save_tc_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psilcoef
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|||||||
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(psir_coef_save)
|
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(psir_coef_save)
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||||||
deallocate (psil_coef_save,psir_coef_save)
|
deallocate (psil_coef_save,psir_coef_save)
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||||||
|
|
||||||
! allocate (psi_coef_save(ndet_qp_edit,nstates))
|
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||||||
! do k=1,nstates
|
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||||||
! do i=1,ndet_qp_edit
|
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||||||
! psi_coef_save(i,k) = psicoef(i,k)
|
|
||||||
! enddo
|
|
||||||
! enddo
|
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||||||
!
|
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||||||
! call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
|
|
||||||
! deallocate (psi_coef_save)
|
|
||||||
|
|
||||||
call write_int(6,ndet,'Saved determinantsi and psi_r/psi_l coef')
|
call write_int(6,ndet,'Saved determinantsi and psi_r/psi_l coef')
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||||||
endif
|
endif
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||||||
end
|
end
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||||||
|
|
||||||
subroutine save_tc_bi_ortho_wavefunction
|
subroutine save_tc_bi_ortho_wavefunction
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||||||
implicit none
|
implicit none
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||||||
call save_tc_wavefunction_general(N_det,N_states,psi_det,size(psi_l_coef_bi_ortho, 1),psi_l_coef_bi_ortho,psi_r_coef_bi_ortho)
|
if(save_sorted_tc_wf)then
|
||||||
|
call save_tc_wavefunction_general(N_det,N_states,psi_det_sorted_tc,size(psi_det_sorted_tc, 3),size(psi_l_coef_sorted_bi_ortho, 1),psi_l_coef_sorted_bi_ortho,psi_r_coef_sorted_bi_ortho)
|
||||||
|
else
|
||||||
|
call save_tc_wavefunction_general(N_det,N_states,psi_det,size(psi_det, 3), size(psi_l_coef_bi_ortho, 1),psi_l_coef_bi_ortho,psi_r_coef_bi_ortho)
|
||||||
|
endif
|
||||||
call routine_save_right_bi_ortho
|
call routine_save_right_bi_ortho
|
||||||
end
|
end
|
||||||
|
|
||||||
@ -214,9 +208,9 @@ subroutine routine_save_right_bi_ortho
|
|||||||
integer :: i
|
integer :: i
|
||||||
allocate(coef_tmp(N_det, N_states))
|
allocate(coef_tmp(N_det, N_states))
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
coef_tmp(i,1:N_states) = psi_r_coef_bi_ortho(i,1:N_states)
|
coef_tmp(i,1:N_states) = psi_r_coef_sorted_bi_ortho(i,1:N_states)
|
||||||
enddo
|
enddo
|
||||||
call save_wavefunction_general_unormalized(N_det,N_states,psi_det,size(coef_tmp,1),coef_tmp(1,1))
|
call save_wavefunction_general_unormalized(N_det,N_states,psi_det_sorted_tc,size(coef_tmp,1),coef_tmp(1,1))
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine routine_save_left_right_bi_ortho
|
subroutine routine_save_left_right_bi_ortho
|
||||||
|
@ -11,7 +11,7 @@ program tc_bi_ortho
|
|||||||
touch read_wf
|
touch read_wf
|
||||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||||
call routine_diag
|
call routine_diag
|
||||||
! call test
|
call save_tc_bi_ortho_wavefunction
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine test
|
subroutine test
|
||||||
@ -19,18 +19,19 @@ subroutine test
|
|||||||
integer :: i,j
|
integer :: i,j
|
||||||
double precision :: hmono,htwoe,hthree,htot
|
double precision :: hmono,htwoe,hthree,htot
|
||||||
use bitmasks
|
use bitmasks
|
||||||
|
print*,'reading the wave function '
|
||||||
print*,'test'
|
do i = 1, N_det
|
||||||
! call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
|
call debug_det(psi_det(1,1,i),N_int)
|
||||||
call double_htilde_mu_mat_bi_ortho(N_int,psi_det(1,1,1), psi_det(1,1,2), hmono, htwoe, htot)
|
print*,i,psi_l_coef_bi_ortho(i,1)*psi_r_coef_bi_ortho(i,1)
|
||||||
print*,hmono, htwoe, htot
|
print*,i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
|
||||||
|
enddo
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine routine_diag
|
subroutine routine_diag
|
||||||
implicit none
|
implicit none
|
||||||
! provide eigval_right_tc_bi_orth
|
! provide eigval_right_tc_bi_orth
|
||||||
provide overlap_bi_ortho
|
! provide overlap_bi_ortho
|
||||||
! provide htilde_matrix_elmt_bi_ortho
|
! provide htilde_matrix_elmt_bi_ortho
|
||||||
integer ::i,j
|
integer ::i,j
|
||||||
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
|
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
|
||||||
@ -46,16 +47,7 @@ subroutine routine_diag
|
|||||||
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
|
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
|
||||||
print*,'Left/right eigenvectors'
|
print*,'Left/right eigenvectors'
|
||||||
do i = 1,N_det
|
do i = 1,N_det
|
||||||
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1)
|
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
|
||||||
enddo
|
enddo
|
||||||
do j=1,N_states
|
|
||||||
do i=1,N_det
|
|
||||||
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
|
|
||||||
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
|
|
||||||
call save_tc_bi_ortho_wavefunction
|
|
||||||
! call routine_save_left_right_bi_ortho
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -12,6 +12,25 @@
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine diagonalize_CI_tc
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Replace the coefficients of the |CI| states by the coefficients of the
|
||||||
|
! eigenstates of the |CI| matrix.
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_states
|
||||||
|
do i=1,N_det
|
||||||
|
psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
|
||||||
|
psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
! psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
|
||||||
|
! psi_s2(1:N_states) = CI_s2(1:N_states)
|
||||||
|
|
||||||
|
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states)]
|
BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states)]
|
||||||
|
@ -207,3 +207,11 @@ type: logical
|
|||||||
doc: If |true|, only the right part of WF is used to compute spin dens
|
doc: If |true|, only the right part of WF is used to compute spin dens
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: False
|
default: False
|
||||||
|
|
||||||
|
[save_sorted_tc_wf]
|
||||||
|
type: logical
|
||||||
|
doc: If |true|, save the bi-ortho wave functions in a sorted way
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: True
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user