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https://github.com/LCPQ/quantum_package
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Fixing travis
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@ -471,6 +471,7 @@ end subroutine
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end if
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end if
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norm_left -= pt2_weight(i)
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norm_left -= pt2_weight(i)
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end do
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end do
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first_det_of_comb = max(1,first_det_of_comb)
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call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
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call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
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comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
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comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
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@ -2,7 +2,7 @@
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type: Threshold
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type: Threshold
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doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
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doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 1.e-6
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default: 1.e-5
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[max_dim_diis]
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[max_dim_diis]
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type: integer
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type: integer
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@ -10,100 +10,94 @@
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integer, allocatable :: iwork(:)
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integer, allocatable :: iwork(:)
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double precision, allocatable :: work(:), F(:,:), S(:,:)
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double precision, allocatable :: work(:), F(:,:), S(:,:)
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allocate( F(mo_tot_num_align,mo_tot_num) )
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allocate( F(mo_tot_num,mo_tot_num) )
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do j=1,mo_tot_num
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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do i=1,mo_tot_num
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F(i,j) = Fock_matrix_mo(i,j)
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F(i,j) = Fock_matrix_mo(i,j)
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enddo
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enddo
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enddo
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if(no_oa_or_av_opt)then
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integer :: iorb,jorb
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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enddo
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if(no_oa_or_av_opt)then
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do j = 1, n_virt_orb
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integer :: iorb,jorb
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jorb = list_virt(j)
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do i = 1, n_act_orb
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F(iorb,jorb) = 0.d0
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iorb = list_act(i)
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F(jorb,iorb) = 0.d0
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_virt_orb
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jorb = list_virt(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_core_orb
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jorb = list_core(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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enddo
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endif
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! Insert level shift here
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do i = elec_beta_num+1, elec_alpha_num
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F(i,i) += 0.5d0*level_shift
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enddo
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enddo
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do j = 1, n_core_orb
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do i = elec_alpha_num+1, mo_tot_num
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jorb = list_core(j)
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F(i,i) += level_shift
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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enddo
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enddo
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n = mo_tot_num
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endif
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lwork = 1+6*n + 2*n*n
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liwork = 3 + 5*n
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allocate(work(lwork))
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allocate(iwork(liwork) )
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! Insert level shift here
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do i = elec_beta_num+1, elec_alpha_num
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lwork = -1
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F(i,i) += 0.5d0*level_shift
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liwork = -1
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enddo
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call dsyevd( 'V', 'U', mo_tot_num, F, &
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do i = elec_alpha_num+1, mo_tot_num
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size(F,1), diagonal_Fock_matrix_mo, &
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F(i,i) += level_shift
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work, lwork, iwork, liwork, info)
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enddo
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if (info /= 0) then
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n = mo_tot_num
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print *, irp_here//' DSYEVD failed : ', info
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lwork = 1+6*n + 2*n*n
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stop 1
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liwork = 3 + 5*n
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endif
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lwork = int(work(1))
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allocate(work(lwork))
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liwork = iwork(1)
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allocate(iwork(liwork) )
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deallocate(iwork)
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deallocate(work)
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lwork = -1
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liwork = -1
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allocate(work(lwork))
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allocate(iwork(liwork) )
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call dsyevd( 'V', 'U', mo_tot_num, F, &
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call dsyevd( 'V', 'U', mo_tot_num, F, &
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size(F,1), diagonal_Fock_matrix_mo, &
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size(F,1), diagonal_Fock_matrix_mo, &
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work, lwork, iwork, liwork, info)
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work, lwork, iwork, liwork, info)
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deallocate(iwork)
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if (info /= 0) then
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print *, irp_here//' DSYEVD failed : ', info
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stop 1
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if (info /= 0) then
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endif
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info = 0
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lwork = int(work(1))
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do j=1,mo_tot_num
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liwork = iwork(1)
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do i=1,mo_tot_num
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deallocate(iwork)
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F(i,j) = Fock_matrix_mo(i,j)
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deallocate(work)
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enddo
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enddo
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allocate(work(lwork))
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call dsyev( 'V', 'L', mo_tot_num, F, &
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allocate(iwork(liwork) )
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size(F,1), diagonal_Fock_matrix_mo, &
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call dsyevd( 'V', 'U', mo_tot_num, F, &
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work, lwork, info)
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size(F,1), diagonal_Fock_matrix_mo, &
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work, lwork, iwork, liwork, info)
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if (info /= 0) then
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deallocate(iwork)
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print *, irp_here//' DSYEV failed : ', info
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stop 1
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endif
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if (info /= 0) then
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endif
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call dsyev( 'V', 'L', mo_tot_num, F, &
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size(F,1), diagonal_Fock_matrix_mo, &
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
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work, lwork, info)
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mo_coef, size(mo_coef,1), F, size(F,1), &
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0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
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if (info /= 0) then
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deallocate(work, F)
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print *, irp_here//' DSYEV failed : ', info
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stop 1
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endif
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endif
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
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mo_coef, size(mo_coef,1), F, size(F,1), &
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0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
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deallocate(work, F)
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END_PROVIDER
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END_PROVIDER
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@ -110,10 +110,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
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allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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! if(fullMatch) then
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! return
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! end if
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allocate(ptr_microlist(0:mo_tot_num*2+1), &
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allocate(ptr_microlist(0:mo_tot_num*2+1), &
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N_microlist(0:mo_tot_num*2) )
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N_microlist(0:mo_tot_num*2) )
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allocate( microlist(Nint,2,N_minilist*4), &
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allocate( microlist(Nint,2,N_minilist*4), &
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@ -141,7 +137,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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if(N_minilist == 0) return
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if(N_minilist == 0) return
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if(key_mask(1,1) /= 0) then !!!!!!!!!!! PAS GENERAL !!!!!!!!!
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if(sum(abs(key_mask(1:N_int,1))) /= 0)
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allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
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allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
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allocate( microlist(Nint,2,N_minilist*4), &
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allocate( microlist(Nint,2,N_minilist*4), &
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