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https://github.com/LCPQ/quantum_package
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Integrals AO not recalcaulated if not necessary
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@ -382,6 +382,7 @@ subroutine dump_$ao_integrals(filename)
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integer(cache_key_kind), pointer :: key(:)
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real(integral_kind), pointer :: val(:)
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integer*8 :: i,j, n
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call ezfio_set_work_empty(.False.)
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open(unit=66,file=filename,FORM='unformatted')
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write(66) integral_kind, key_kind
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write(66) $ao_integrals_map%sorted, $ao_integrals_map%map_size, &
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@ -319,14 +319,14 @@ end
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BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num_align,mo_tot_num) ]
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BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_from_ao, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti_from_ao, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! mo_bielec_integral_jj(i,j) = J_ij
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! mo_bielec_integral_jj_exchange(i,j) = J_ij
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! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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! mo_bielec_integral_jj_from_ao(i,j) = J_ij
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! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
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! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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END_DOC
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integer :: i,j,p,q,r,s
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@ -342,8 +342,8 @@ end
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PROVIDE ao_bielec_integrals_in_map
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endif
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mo_bielec_integral_jj = 0.d0
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mo_bielec_integral_jj_exchange = 0.d0
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mo_bielec_integral_jj_from_ao = 0.d0
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mo_bielec_integral_jj_exchange_from_ao = 0.d0
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr
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@ -353,7 +353,7 @@ end
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!$OMP iqrs, iqsr,iqri,iqis) &
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!$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,&
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!$OMP ao_integrals_threshold,do_direct_integrals,abort_here) &
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!$OMP REDUCTION(+:mo_bielec_integral_jj,mo_bielec_integral_jj_exchange)
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!$OMP REDUCTION(+:mo_bielec_integral_jj_from_ao,mo_bielec_integral_jj_exchange_from_ao)
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allocate( int_value(ao_num), int_idx(ao_num), &
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iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),&
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@ -439,8 +439,8 @@ end
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!DIR$ VECTOR ALIGNED
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do j=1,mo_tot_num
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c = mo_coef_transp(j,q)*mo_coef_transp(j,s)
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mo_bielec_integral_jj(j,i) += c * iqis(i)
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mo_bielec_integral_jj_exchange(j,i) += c * iqri(i)
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mo_bielec_integral_jj_from_ao(j,i) += c * iqis(i)
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mo_bielec_integral_jj_exchange_from_ao(j,i) += c * iqri(i)
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enddo
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enddo
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@ -453,8 +453,35 @@ end
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stop 'Aborting in MO integrals calculation'
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endif
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mo_bielec_integral_jj_anti = mo_bielec_integral_jj - mo_bielec_integral_jj_exchange
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mo_bielec_integral_jj_anti_from_ao = mo_bielec_integral_jj_from_ao - mo_bielec_integral_jj_exchange_from_ao
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! mo_bielec_integral_jj(i,j) = J_ij
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! mo_bielec_integral_jj_exchange(i,j) = K_ij
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! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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END_DOC
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integer :: i,j
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double precision :: get_mo_bielec_integral
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PROVIDE mo_bielec_integrals_in_map
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mo_bielec_integral_jj = 0.d0
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mo_bielec_integral_jj_exchange = 0.d0
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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mo_bielec_integral_jj(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map)
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mo_bielec_integral_jj_exchange(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map)
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mo_bielec_integral_jj_anti(i,j) = mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j)
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enddo
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enddo
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END_PROVIDER
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@ -1 +1 @@
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AOs BiInts Bitmask Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
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AOs BiInts Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
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@ -352,7 +352,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
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call ezfio_set_determinants_psi_det(psi_det_save)
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deallocate (psi_det_save)
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progress_bar(7) = 7
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progress_bar(1) = 7
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progress_value = dble(progress_bar(1))
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allocate (psi_coef_save(ndet,nstates))
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do k=1,nstates
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@ -1,4 +1,5 @@
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BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]
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BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]
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&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]
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@ -15,17 +16,20 @@
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call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
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ref_bitmask_energy = 0.d0
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mono_elec_ref_bitmask_energy = 0.d0
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kinetic_ref_bitmask_energy = 0.d0
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nucl_elec_ref_bitmask_energy = 0.d0
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bi_elec_ref_bitmask_energy = 0.d0
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do i = 1, elec_beta_num
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ref_bitmask_energy += mo_mono_elec_integral(occ(i,1),occ(i,1)) + mo_mono_elec_integral(occ(i,2),occ(i,2))
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kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1)) + mo_kinetic_integral(occ(i,2),occ(i,2))
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nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(occ(i,1),occ(i,1)) + mo_nucl_elec_integral(occ(i,2),occ(i,2))
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enddo
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do i = elec_beta_num+1,elec_alpha_num
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ref_bitmask_energy += mo_mono_elec_integral(occ(i,1),occ(i,1))
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kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1))
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nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(occ(i,1),occ(i,1))
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enddo
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@ -33,39 +37,21 @@
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do j= 1, elec_alpha_num
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do i = j+1, elec_alpha_num
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bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
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ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1))
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enddo
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enddo
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do j= 1, elec_beta_num
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do i = j+1, elec_beta_num
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bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
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ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2))
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enddo
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do i= 1, elec_alpha_num
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bi_elec_ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
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ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2))
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enddo
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enddo
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mono_elec_ref_bitmask_energy = kinetic_ref_bitmask_energy + nucl_elec_ref_bitmask_energy
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! Energy of the reference bitmask used in Slater rules
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END_DOC
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integer :: i,j
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ref_bitmask_energy = 0.d0
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do j=1,ao_num
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do i=1,ao_num
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ref_bitmask_energy += 0.5d0 * ( &
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(ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) + &
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(ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) )
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enddo
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enddo
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END_PROVIDER
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@ -1,45 +0,0 @@
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program save_fock_orb
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double precision, allocatable :: one_body_dm_ao_alpha(:,:)
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double precision, allocatable :: one_body_dm_ao_beta (:,:)
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read_wf = .True.
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touch read_wf
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print *, 'N_det = ',N_det
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print *, HF_energy
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allocate (one_body_dm_ao_alpha(ao_num_align,ao_num), &
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one_body_dm_ao_beta (ao_num_align,ao_num))
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call mo_to_ao_no_overlap(one_body_dm_mo_alpha,mo_tot_num_align, &
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one_body_dm_ao_alpha,ao_num_align)
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call mo_to_ao_no_overlap(one_body_dm_mo_beta ,mo_tot_num_align, &
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one_body_dm_ao_beta ,ao_num_align)
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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if (abs(fock_matrix_mo(i,j)) > 1.d-10) then
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print *, i,j, fock_matrix_mo(i,j)
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endif
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enddo
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enddo
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hf_density_matrix_ao_alpha = one_body_dm_ao_alpha
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hf_density_matrix_ao_beta = one_body_dm_ao_beta
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touch hf_density_matrix_ao_alpha hf_density_matrix_ao_beta
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print *, '---'
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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if (abs(fock_matrix_mo(i,j)) > 1.d-10) then
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print *, i,j, fock_matrix_mo(i,j)
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endif
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enddo
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enddo
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mo_coef = eigenvectors_fock_matrix_mo
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mo_label = 'CASSCF'
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TOUCH mo_coef mo_label
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print *, HF_energy
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call save_mos
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deallocate(one_body_dm_ao_alpha,one_body_dm_ao_beta)
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end
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@ -272,7 +272,17 @@ BEGIN_PROVIDER [ double precision, HF_energy ]
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BEGIN_DOC
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! Hartree-Fock energy
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END_DOC
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HF_energy = nuclear_repulsion + ref_bitmask_energy
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HF_energy = nuclear_repulsion
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integer :: i,j
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do j=1,ao_num
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do i=1,ao_num
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HF_energy += 0.5d0 * ( &
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(ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) +&
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(ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) )
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enddo
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enddo
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END_PROVIDER
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@ -66,14 +66,14 @@ BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
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do i = 1,elec_alpha_num
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accu = 0.d0
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do j = 1, elec_alpha_num
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accu += 2.d0 * mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j)
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accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
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enddo
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diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
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enddo
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do i = elec_alpha_num+1,mo_tot_num
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accu = 0.d0
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do j = 1, elec_alpha_num
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accu += 2.d0 * mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j)
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accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
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enddo
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diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
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enddo
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