diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index 187d84955..83ac187c3 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -148,6 +148,12 @@ jobs: mpirun -np ${{matrix.np}} ../../bin/Conquest cat Conquest_out + - name: Run test 009 + working-directory: ${{github.workspace}}/testsuite/test_009_DFT_plus_U + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + - name: Check test results working-directory: ${{github.workspace}}/testsuite run: pytest test_check_output.py diff --git a/docs/groundstate.rst b/docs/groundstate.rst index 3a09a85ef..354f8db46 100644 --- a/docs/groundstate.rst +++ b/docs/groundstate.rst @@ -393,6 +393,38 @@ cell (or some important length scale in your system). Go to :ref:`top `. +.. _gs_func_hubbard_U: + +Hubbard U and XC Functionals +---------------------------- + +CONQUEST now supports the DFT+U formalism, as described by :cite:`g-Cococcioni:2005aa`. +The relevant input tags are: + +:: + + DM.DFTplusU T + DM.WriteOccMat T (default) + + # Species, n, l, zeta, U (Ha) + %block DFTplusU + 1 3 2 1 0.0772 + %endblock + +The ``DFTplusU`` block specifies the projectors onto the correlated subspace (at present +these must be PAOs) and requires one line per species. The block specifies n, l, zeta +and the value of U (in Hartrees). We strongly recommend that PAOs created with +equal energies are used (in the PAO generation, add ``Atom.Cutoffs energy`` to the +atom block), and that the largest radius zeta function (i.e. zeta=1) is used. Careful +testing is needed for the projectors and an appropriate value of U (we note that when using +the same pseudopotentials, CONQUEST and QuantumEspresso calculations agree very well). + +The exchange-correlation (XC) functional is (almost always) set by the ion files +used to specify the elements (and generated by the :ref:`PAO generation ` tool). +It is possible to run a calculation using a different XC functional to the ion +files by setting ``General.DifferentFunctional T`` and ``General.FunctionalType `` which +is documented in the :ref:`General ` section of the input tags documentation. + .. _gs_suppfunc: Support functions diff --git a/docs/references.bib b/docs/references.bib index 606a2df95..e39ca8fa1 100644 --- a/docs/references.bib +++ b/docs/references.bib @@ -708,4 +708,18 @@ @article{Neugebauer1992 pages = {16067--16080}, year = {1992}, doi = {10.1103/PhysRevB.46.16067} +} +@article{Cococcioni:2005aa, + title = {Linear response approach to the calculation of the effective interaction parameters in the $\mathrm{LDA}+\mathrm{U}$ method}, + author = {Cococcioni, Matteo and de Gironcoli, Stefano}, + journal = {Phys. Rev. B}, + volume = {71}, + issue = {3}, + pages = {035105}, + numpages = {16}, + year = {2005}, + month = {Jan}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevB.71.035105}, + url = {https://link.aps.org/doi/10.1103/PhysRevB.71.035105} } \ No newline at end of file diff --git a/src/H_matrix_module.f90 b/src/H_matrix_module.f90 index 442d00d69..675eb8c82 100644 --- a/src/H_matrix_module.f90 +++ b/src/H_matrix_module.f90 @@ -69,6 +69,7 @@ !! module H_matrix_module + use datatypes use global_module, only: io_lun use timer_module, only: start_timer, stop_timer, stop_print_timer use timer_module, only: start_backtrace, stop_backtrace @@ -86,6 +87,14 @@ module H_matrix_module integer, parameter :: max_locps_type = 5 logical :: flag_dump_locps(max_locps_type) +!!! 2024.05.29 nakata DFT+U + ! DFT+U + integer :: num_plusUproj + integer, dimension(:,:), allocatable :: info_plusUproj + logical, dimension(:), allocatable :: flag_plusUproj_atom + real(double), dimension(:), allocatable :: plusUvalue + real(double), dimension(:,:), allocatable :: w_plusUproj_pao, half_w_plusUproj_pao +!!! nakata DFT+U end !!*** contains @@ -186,7 +195,8 @@ module H_matrix_module !! Add matK, matX dump !! 2021/07/19 15:46 dave !! Removed writing out of charge density - + !! 2024/05/20 18:30 nakata + !! Added matHplusUatomf, matEplusUatomf, matEplusU and get_plusU_matrix for DFT+U !! SOURCE !! subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & @@ -201,6 +211,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & matS, matX, matNAatomf, matNA, & matNLatomf, matKEatomf, & matHatomf, matXatomf, & + matHplusUatomf, & AtomF_to_SF_transform, & allocate_temp_matrix, free_temp_matrix, & S_trans, matrix_product_trace @@ -217,6 +228,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & IPRINT_TIME_THRES1, & iprint_SC, & flag_perform_cDFT, & + flag_DFTplusU, flag_first_diag, & ! 2024.05.20 nakata DFT+U area_ops, nspin, nspin_SF, & spin_factor, blips, & flag_analytic_blip_int, & @@ -433,6 +445,26 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & ! end if !****lat>$ +!!! 2024.5.20 nakata DFT+U + if(flag_DFTplusU.and.(.not.flag_first_diag)) then + ! For KE, NL and PU matrices we only need rebuild when updating atom functions + call get_plusU_matrix(rebuild_KE_NL) + + if (iprint_ops > 4) then + if (nspin == 1) then + call dump_matrix("NHplusU_atomf", matHplusUatomf(1), inode) + else + call dump_matrix("NHplusU_up_atomf", matHplusUatomf(1), inode) + call dump_matrix("NHplusU_dn_atomf", matHplusUatomf(2), inode) + end if + end if + + ! add H(DFT+U) to Hatomf + do spin = 1, nspin + call matrix_sum(one, matHatomf(spin), one, matHplusUatomf(spin)) + enddo + end if +!!! nakata DFT+U end endif ! flag_build_Hatomf ! For PAO-based contracted SFs, atomic functions are PAOs @@ -1945,4 +1977,350 @@ subroutine matrix_scale_diag(matAP, species, n_projectors, l_core, & end subroutine matrix_scale_diag !!*** +!!****f* H_matrix_module/get_plusU_matrix * +!! +!! NAME +!! get_plusU_matrix +!! +!! PURPOSE +!! +!! Getting matHplusUatomf +!! +!! matHplusUatomf: H(DFT+U) = U/2 * (P-2nP) +!! +!! P = V * W +!! W = < proj(i,m) | pao(j,n) > +!! V = transpose of W +!! n = occupation matrix +!! +!! At present, projector functions are assumed to be one of the PAOs of projector atoms +!! +!! This subroutine is called in sub:get_H_matrix in H_matrix_module.f90. +!! +!! INPUTS +!! +!! USES +!! +!! AUTHOR +!! A.Nakata +!! CREATION DATE +!! 2023/05/01 +!! MODIFICATION HISTORY +!! 2026/06/16 dave +!! Reworking to use Conquest implementation of DFT+U +!! SOURCE +!! + subroutine get_plusU_matrix(flag_rebuild) + + use datatypes + use numbers + use global_module, ONLY: nspin, id_glob, species_glob, atomf, occ_mat, & + iprint_ops, min_layer, IPRINT_TIME_THRES2, spin_factor + use GenComms, ONLY: cq_abort, myid, inode, ionode, gsum + use group_module, ONLY: parts + use primary_module, ONLY: bundle + use cover_module, ONLY: BCS_parts + use matrix_data, ONLY: mat, halo, aSa_range, aHa_range + use mult_module, ONLY: mult, allocate_temp_matrix, free_temp_matrix, matrix_pos, & + return_matrix_value_pos, store_matrix_value_pos, & + matrix_product, matrix_scale, matrix_transpose, matrix_sum, & + matKatomf, matHplusUatomf, matSatomf,& + aSa_trans, S_S_S, matrix_product_trace + use species_module, ONLY: npao_species + use timer_module + use pao_format, ONLY: pao + use energy, ONLY: delta_E_plusU, plusU_energy + use units + + implicit none + + ! Passed variables + logical :: flag_rebuild ! To be used later if we decide to keep P and PU (and V and W?) + + ! Local variables + integer :: part, memb, neigh, ist, atom_num, atom_spec, iprim + integer :: gcspart, neigh_global_part, neigh_global_num, neigh_species + real(double) :: dx, dy, dz, r2, trace, fac, val_Satomf + type(cq_timer) :: tmr_l_tmp1 + integer :: spin, ipao, loc, npao_i, jpao, npao_j, pao_i, pao_j, pao_k, wheremat + integer :: matW, matV, matnUP, matUP, matUW + integer, dimension(2) :: matnUW, matSKS + integer :: iU, l1, nacz1, m1, n_U, l_U, z_U, m_U, m2, i_ang, i_zeta, z_temp, prncpl + + call start_timer(tmr_l_tmp1,WITH_LEVEL) + delta_E_plusU = zero + ! Get occupation matrix + call get_occ_matrix() + ! Allocate matrices + matW = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + matV = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + matUW = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + do spin=1,nspin + matnUW(spin) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + end do + matUP = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + call matrix_scale(zero,matW) + call matrix_scale(zero,matV) + call matrix_scale(zero,matUW) + do spin=1,nspin + call matrix_scale(zero,matnUW(spin)) + end do + ! make W and UW + iprim = 0 + do part = 1,bundle%groups_on_node ! Loop over primary set partitions + if(bundle%nm_nodgroup(part)>0) then ! If there are atoms in partition + do memb = 1,bundle%nm_nodgroup(part) ! Loop over atoms + atom_num = bundle%nm_nodbeg(part)+memb-1 + iprim=iprim+1 + ! Atomic species + atom_spec = bundle%species(atom_num) + ! If iprim is a DFT+U projector atom + if(flag_plusUproj_atom(atom_spec)) then + ! Calculate occupation matrix + n_U = info_plusUproj(atom_spec,1) + l_U = info_plusUproj(atom_spec,2) + z_U = info_plusUproj(atom_spec,3) + m_U = 2*l_U + 1 + ! Build W, UW and nUW + npao_i = npao_species(atom_spec) + do neigh = 1, mat(part,aSa_range)%n_nab(memb) ! Loop over neighbours of atom + ist = mat(part,aSa_range)%i_acc(memb)+neigh-1 + ! Build the distances between atoms - needed for phases + gcspart = BCS_parts%icover_ibeg(mat(part,aSa_range)%i_part(ist))+mat(part,aSa_range)%i_seq(ist)-1 + ! We need to know the species of neighbour + neigh_global_part = BCS_parts%lab_cell(mat(part,aSa_range)%i_part(ist)) + neigh_global_num = id_glob(parts%icell_beg(neigh_global_part)+mat(part,aSa_range)%i_seq(ist)-1) + neigh_species = species_glob(neigh_global_num) + ! Now loop over PAOs + npao_j = npao_species(neigh_species) + ! Loop over PAOs on i + pao_i=0 + do i_ang= 0, pao(atom_spec)%greatest_angmom ! l + if(i_ang==l_U) then + z_temp = 0 ! Number of zeta functions for this n,l combination + do i_zeta = 1, pao(atom_spec)%angmom(i_ang)%n_zeta_in_angmom + prncpl = pao(atom_spec)%angmom(i_ang)%prncpl(i_zeta) + if (prncpl/=n_U) then + pao_i = pao_i + 2*i_ang + 1 + else if (prncpl==n_U) then + z_temp = z_temp + 1 + if(z_temp==z_U) then + fac = half_w_plusUproj_pao(atom_spec,pao_i+1) + do m1 = 1, m_U + do pao_j = 1, npao_j + wheremat = matrix_pos(matSatomf,iprim,halo(aSa_range)%i_halo(gcspart),pao_i+m1,pao_j) + val_Satomf = return_matrix_value_pos(matSatomf,wheremat) + call store_matrix_value_pos(matW, wheremat,val_Satomf) + call store_matrix_value_pos(matUW, wheremat,val_Satomf*fac) + do m2 = 1, m_U + wheremat = matrix_pos(matSatomf,iprim,halo(aSa_range)%i_halo(gcspart),pao_i+m2,pao_j) + do spin=1,nspin + call store_matrix_value_pos(matnUW(spin), wheremat, & + val_Satomf*fac*occ_mat(m1,m2,iprim,spin)) + end do + end do + end do ! pao_j + end do + end if ! z_temp + pao_i = pao_i + 2*i_ang + 1 + end if ! prncpl + enddo ! i_zeta + else + do i_zeta = 1, pao(atom_spec)%angmom(i_ang)%n_zeta_in_angmom + pao_i = pao_i + 2*i_ang + 1 + end do + end if + enddo ! i_ang + end do ! neigh + endif ! projector + end do ! memb + end if ! nm_nodgroup > 0 + end do ! part + ! make V = transpose of W + call matrix_transpose(matW, matV) + + ! Create PU, which is V.UW (include U here to allow different U for different atoms) + call matrix_product(matV, matUW, matUP, mult(S_S_S))!S_S_S + matnUP = allocate_temp_matrix(aHa_range, aSa_trans, atomf, atomf) + ! Make nUP + do spin=1,nspin + ! Probably we need to zero rows of PK before doing this for safety + call matrix_product(matV, matnUW(spin), matnUP, mult(S_S_S))!S_S_S + + ! H(DFT+U) = U/2 * (P-2nP) + call matrix_sum(zero, matHplusUatomf(spin), one , matUP) + call matrix_sum(one, matHplusUatomf(spin), -two, matnUP) + ! Double counting term + trace = spin_factor*matrix_product_trace(matKatomf(spin),matnUP) + delta_E_plusU = delta_E_plusU + trace ! Includes gsum + enddo ! spin + call free_temp_matrix(matnUP) + !call gsum(plusU_energy) + !if (iprint_ops + min_layer >=1 .and. myid==0) write (io_lun,& + ! '(10x,"plusU Energy, 2Tr[0.5U(n - n^2)] : ",f25.15," ",a2)')& + ! en_conv*plusU_energy, en_units(energy_units) + call free_temp_matrix(matUP) + do spin=nspin,1,-1 + call free_temp_matrix(matnUW(spin)) + end do + call free_temp_matrix(matUW) + call free_temp_matrix(matV) + call free_temp_matrix(matW) + + call stop_print_timer(tmr_l_tmp1,"get_plusU_matrix",IPRINT_TIME_THRES2) +! + return + end subroutine get_plusU_matrix +!!*** + +!!****f* H_matrix_module/get_occ_matrix * +!! +!! NAME +!! get_occ_matrix +!! +!! PURPOSE +!! +!! Calculates the occupation matrix for sites where U will be applied +!! +!! Projector functions are assumed to be one of the PAOs of projector atoms +!! +!! INPUTS +!! +!! USES +!! +!! AUTHOR +!! D.R.Bowler +!! CREATION DATE +!! 2026/06/15 +!! MODIFICATION HISTORY +!! +!! SOURCE +!! + subroutine get_occ_matrix + + use datatypes + use numbers + use global_module, ONLY: nspin, spin_factor, occ_mat, occ_mat_glob, flag_write_occ_mat, & + atomf, iprint_ops, min_layer, flag_first_diag, ni_in_cell, id_glob, species_glob + use energy, ONLY: plusU_energy + use GenComms, ONLY: cq_abort, myid, inode, ionode, gsum + use primary_module, ONLY: bundle + use matrix_data, ONLY: aSa_range + use mult_module, ONLY: mult, allocate_temp_matrix, free_temp_matrix, & + return_matrix_value, matrix_product, matKatomf, matSatomf, aSa_trans, S_S_S + use pao_format, ONLY: pao + use species_module, ONLY: species + use units + + implicit none + + integer :: matSK, spin, iprim, part, memb, atom_num, atom_spec, n_U, l_U, z_U, m_U + integer :: pao_i, i_ang, z_temp, i_zeta, prncpl, m1, m2, i_atom, glob_atom + integer, dimension(2) :: matSKS + real(double) :: val_Satomf + + matSK = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + do spin=1,nspin + matSKS(spin) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + end do + plusU_energy = zero + occ_mat = zero + if(flag_write_occ_mat) occ_mat_glob = zero + ! Find SKS for both spin components + do spin=1,nspin + call matrix_product(matSatomf,matKatomf(spin),matSK,mult(S_S_S)) ! S_S_S + call matrix_product(matSK, matSatomf, matSKS(spin), mult(S_S_S)) ! SKS is now in P + end do + ! Make occupancy matrix + iprim = 0 + do part = 1,bundle%groups_on_node ! Loop over primary set partitions + if(bundle%nm_nodgroup(part)>0) then ! If there are atoms in partition + do memb = 1,bundle%nm_nodgroup(part) ! Loop over atoms + atom_num = bundle%nm_nodbeg(part)+memb-1 + iprim=iprim+1 + ! Atomic species + atom_spec = bundle%species(atom_num) + ! If iprim is a DFT+U projector atom + if(flag_plusUproj_atom(atom_spec)) then + ! Calculate occupation matrix + n_U = info_plusUproj(atom_spec,1) + l_U = info_plusUproj(atom_spec,2) + z_U = info_plusUproj(atom_spec,3) + m_U = 2*l_U + 1 + pao_i = 0 + do i_ang= 0, pao(atom_spec)%greatest_angmom ! l + if(i_ang==l_U) then + z_temp = 0 ! Number of zeta functions for this n,l combination + do i_zeta = 1, pao(atom_spec)%angmom(i_ang)%n_zeta_in_angmom + prncpl = pao(atom_spec)%angmom(i_ang)%prncpl(i_zeta) + if (prncpl/=n_U) then + pao_i = pao_i + 2*i_ang + 1 + else if (prncpl==n_U) then + z_temp = z_temp + 1 + if(z_temp==z_U) then + do m1 = 1, m_U + do m2 = 1, m_U + do spin=1,nspin + val_Satomf = return_matrix_value(matSKS(spin),part,memb,iprim,1,pao_i+m2,pao_i+m1,1) + occ_mat(m2,m1,iprim,spin) = val_Satomf + if(flag_write_occ_mat) occ_mat_glob(m2,m1,bundle%ig_prim(iprim),spin) = val_Satomf + end do + end do + end do + end if ! z_temp + pao_i = pao_i + 2*i_ang + 1 + end if ! prncpl + end do ! i_zeta + else + do i_zeta = 1, pao(atom_spec)%angmom(i_ang)%n_zeta_in_angmom + pao_i = pao_i + 2*i_ang + 1 + end do + end if ! i_ang = l_U + end do ! i_ang + ! Find energy (occupation matrix output in get_occ_mat + do m1 = 1,m_U + do spin=1,nspin + plusU_energy = plusU_energy + half*plusUvalue(atom_spec)*occ_mat(m1,m1,iprim,spin) + do m2 = 1, m_U + plusU_energy = plusU_energy - half*plusUvalue(atom_spec)* & + occ_mat(m1,m2,iprim,spin)*occ_mat(m2,m1,iprim,spin) + end do + end do + end do + endif ! projector + end do ! memb + end if ! nm_nodgroup > 0 + end do ! part + call gsum(plusU_energy) + plusU_energy = plusU_energy*spin_factor + ! Write out matrix + if(flag_write_occ_mat) then + ! Collect occupation matrix from all processes + call gsum(occ_mat_glob,7,7,ni_in_cell,nspin) + ! Output only on I/O process + if(myid==0) then + write(io_lun,fmt='(4x,"Occupation matrix")') + do i_atom = 1, ni_in_cell + atom_spec = species_glob(i_atom) + if(flag_plusUproj_atom(atom_spec)) then + if(nspin==1) write(io_lun,fmt='(4x,"Atom: ",i7,8x,"Spin 1")') i_atom + if(nspin==2) write(io_lun,fmt='(4x,"Atom: ",i7,8x,"Spin 1",38x,"Spin 2")') i_atom + m_U = 2*info_plusUproj(atom_spec,2) + 1 + do m1 = 1,m_U + write(io_lun,fmt='(6x,5f8.3,4x,5f8.3)') occ_mat_glob(1:m_U,m1,i_atom,1:nspin) + end do + end if + end do ! i_atom = ni_in_cell + end if + end if ! write_occ_mat + if (iprint_ops + min_layer >=1 .and. myid==0) write (io_lun,& + '(10x,"plusU Energy, 2Tr[0.5U(n - n^2)] : ",f25.15," ",a2)')& + en_conv*plusU_energy, en_units(energy_units) + do spin=nspin,1,-1 + call free_temp_matrix(matSKS(spin)) + end do + call free_temp_matrix(matSK) + return + end subroutine get_occ_matrix +!!*** end module H_matrix_module diff --git a/src/SelfCon_module.f90 b/src/SelfCon_module.f90 index f78558a19..c55fee0f5 100644 --- a/src/SelfCon_module.f90 +++ b/src/SelfCon_module.f90 @@ -225,7 +225,6 @@ subroutine new_SC_potl(record, self_tol, reset_L, fixed_potential, & ! Build H matrix *with NL and KE* call get_H_matrix(.true., fixed_potential, electrons, density, & maxngrid, backtrace_level) - ! The H matrix build is already timed on its own, so I leave out ! of the SC preliminaries (open to discussion) call start_timer(tmr_l_tmp1,WITH_LEVEL) @@ -1640,7 +1639,7 @@ subroutine get_new_rho(record, reset_L, fixed_potential, vary_mu, & use DMMin, only: FindMinDM use global_module, only: iprint_SC, atomf, flag_perform_cDFT, ne_in_cell, & nspin, spin_factor, flag_diagonalisation, flag_LFD, flag_Multisite, & - ne_spin_in_cell, nspin, flag_fix_spin_population + ne_spin_in_cell, nspin, flag_fix_spin_population, flag_first_diag use H_matrix_module, only: get_H_matrix, get_output_energies use S_matrix_module, only: get_S_matrix !use DiagModule, only: diagon @@ -1723,6 +1722,7 @@ subroutine get_new_rho(record, reset_L, fixed_potential, vary_mu, & ! Find Hartree, XC and local PS (i.e. NA) energies with output density call get_output_energies(rhoout, size) call get_energy(total_energy, .true., backtrace_level) ! Output DFT energy + if(flag_first_diag) flag_first_diag = .false. !****lat<$ call stop_backtrace(t=backtrace_timer,who='get_new_rho',echo=.true.) @@ -1819,7 +1819,6 @@ subroutine get_atomic_charge() end do end do call gsum(charge, ni_in_cell, nspin) - ! output if (inode == ionode) then ! write (*, *) 'Writing charge on individual atoms...' diff --git a/src/dimens_module.f90 b/src/dimens_module.f90 index 638cfbcba..c2581467e 100644 --- a/src/dimens_module.f90 +++ b/src/dimens_module.f90 @@ -189,7 +189,7 @@ subroutine set_dimensions(inode, ionode,HNL_fac,non_local, n_species, non_local_ character(len=80) :: sub_name = "set_dimensions" type(cq_timer) :: backtrace_timer integer :: n, mx_matrices_tmp - real(double) :: r_core, r_t, rcutmax, max_grid + real(double) :: r_core, r_t, rcutmax, max_grid ! 2024.05.20 nakata DFT+U !****lat<$ call start_backtrace(t=backtrace_timer,who='set_dimensions',where=9,level=2) diff --git a/src/energy_module.f90 b/src/energy_module.f90 index 9936cdf30..3d8a16261 100644 --- a/src/energy_module.f90 +++ b/src/energy_module.f90 @@ -48,6 +48,8 @@ !! Add surface dipole correction !! 2022/06/09 12:29 dave !! Moved disp_energy here from DFT-D2 module +!! 2024/05/21 00:00 nakata +!! Added plusU_energy for DFT+U !! SOURCE !! module energy @@ -76,6 +78,8 @@ module energy real(double) :: kinetic_energy real(double) :: cdft_energy real(double) :: exx_energy + real(double) :: plusU_energy ! 2024.05.20 nakata DFT+U + real(double) :: delta_E_plusU ! 2025/03/27 dave real(double) :: x_energy real(double) :: disp_energy real(double) :: delta_E_hartree @@ -149,6 +153,8 @@ module energy !! 2021/07/28 10:55 dave !! Change behaviour to print Harris etc always, and DFT only if !! printDFT = T + !! 2024/05/21 00:00 nakata + !! Added DFT+U energy if flag_DFTplusU = T !! 2022/05/19 14:25 dave !! Add surface dipole correction energy terms !! SOURCE @@ -169,7 +175,8 @@ subroutine get_energy(total_energy, printDFT, level) flag_perform_cdft, & flag_vdWDFT, & flag_exx, exx_alpha, & - flag_neutral_atom, min_layer + flag_neutral_atom, min_layer, & + flag_DFTplusU ! 2024.05.20 nakata DFT+U use pseudopotential_common, only: core_correction, & flag_neutral_atom_projector use density_module, only: electron_number, flag_surface_dipole_correction, & @@ -253,6 +260,7 @@ subroutine get_energy(total_energy, printDFT, level) total_energy = band_energy + delta_E_hartree + delta_E_xc + & ion_interaction_energy + core_correction end if + if (flag_DFTplusU) total_energy = total_energy + delta_E_plusU ! Add contribution from constrained (cDFT) if (flag_perform_cdft) total_energy = total_energy + cdft_energy @@ -313,6 +321,11 @@ subroutine get_energy(total_energy, printDFT, level) en_conv*cdft_energy, en_units(energy_units) if (flag_dft_d2) write (io_lun,17) en_conv*disp_energy, en_units(energy_units) + !!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) write (io_lun,& + '(10x,"plusU Energy, 2Tr[0.5U(n - n^2)] : ",f25.15," ",a2)')& + en_conv*plusU_energy, en_units(energy_units) + !!! nakata DFT+U end if (flag_surface_dipole_correction) then if(flag_dipole_internal) then write(io_lun,'(10x,"Surface Dipole Correction Energy : ",f25.15," ",a2)') en_conv * & @@ -383,6 +396,8 @@ subroutine get_energy(total_energy, printDFT, level) end if if (flag_perform_cdft) total_energy2 = total_energy2 + cdft_energy if (flag_dft_d2) total_energy2 = total_energy2 + disp_energy + if (flag_DFTplusU) total_energy2 = total_energy2 + plusU_energy ! 2024.05.20 nakata DFT+U + ! For DFT, we need dipole correction energy of rho_i + rho_e if(flag_surface_dipole_correction) then if(flag_dipole_internal) then @@ -489,6 +504,8 @@ end subroutine get_energy !! Add surface dipole correction energy !! 2023/01/10 18:44 lionel !! Secure ASE printing when using ordern + !! 2024/05/21 00:00 nakata + !! Added DFT+U energy if flag_DFTplusU = T !! SOURCE !! subroutine final_energy(nkp,level) @@ -511,6 +528,7 @@ subroutine final_energy(nkp,level) flag_vdWDFT, & flag_exx, exx_alpha, flag_neutral_atom, & flag_neutral_atom, min_layer, & + flag_DFTplusU, & ! 2024.05.20 nakata DFT+U flag_fix_spin_population, & io_ase, write_ase, ase_file, & flag_diagonalisation @@ -599,6 +617,7 @@ subroutine final_energy(nkp,level) ion_interaction_energy + & core_correction end if + if (flag_DFTplusU) total_energy1 = total_energy1 + delta_E_plusU ! Add contribution from constrained (cDFT) if (flag_perform_cdft) total_energy1 = total_energy1 + cdft_energy @@ -703,6 +722,8 @@ subroutine final_energy(nkp,level) write (io_lun,17) en_conv*disp_energy,en_units(energy_units) if (flag_perform_cdft) & write (io_lun,18) en_conv*cdft_energy,en_units(energy_units) + if (flag_DFTplusU) & ! 2024.05.20 nakata DFT+U + write (io_lun,181) en_conv*plusU_energy,en_units(energy_units) if (flag_surface_dipole_correction) then if(flag_dipole_internal) then write(io_lun,'(6x,"| Surface Dipole Energy = ",f25.15," ",a2)') en_conv * & @@ -772,7 +793,8 @@ subroutine final_energy(nkp,level) local_ps_energy + & nl_energy + & kinetic_energy + & - screened_ion_interaction_energy + screened_ion_interaction_energy + & + plusU_energy ! 2024.05.20 nakata DFT+U else total_energy2 = hartree_energy_total_rho + & xc_energy + & @@ -781,7 +803,8 @@ subroutine final_energy(nkp,level) nl_energy + & kinetic_energy + & core_correction + & - ion_interaction_energy + ion_interaction_energy + & + plusU_energy ! 2024.05.20 nakata DFT+U end if if (flag_perform_cdft) total_energy2 = total_energy2 + cdft_energy if (flag_dft_d2) total_energy2 = total_energy2 + disp_energy @@ -936,6 +959,7 @@ subroutine final_energy(nkp,level) 16 format(6x,'| GS Energy with kT -> 0 = ',f25.15,' ',a2) 17 format(6x,'| Dispersion (DFT-D2) = ',f25.15,' ',a2) 18 format(6x,'| cDFT Energy as 2Tr[K.W] = ',f25.15,' ',a2) +181 format(6x,'| DFT+U Energy = ',f25.15,' ',a2) ! 2024.05.20 nakata DFT+U 19 format(6x,'| Number of e- spin up = ',f25.15) 20 format(6x,'| Number of e- spin down = ',f25.15) 21 format(6x,'| Spin pol. as (up - down) = ',f25.15) diff --git a/src/force_module.f90 b/src/force_module.f90 index 6c432db0c..3f8c0afae 100644 --- a/src/force_module.f90 +++ b/src/force_module.f90 @@ -104,7 +104,7 @@ module force_module real(double), dimension(3,3), target :: stress real(double), dimension(3,3) :: SP_stress, KE_stress, NL_stress, & PP_stress, GPV_stress, XC_stress, & - nonSCF_stress, pcc_stress, NA_stress + nonSCF_stress, pcc_stress, NA_stress, PlusU_stress ! How much we mix input and output densities for the calculations of XC_GGA_stress ! during non-SCF simulations (defaults to half for averaging) @@ -256,7 +256,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & area_moveatoms, flag_pcc_global, & flag_perform_cdft, flag_dft_d2, & nspin, spin_factor, & - flag_analytic_blip_int, & + flag_analytic_blip_int, flag_DFTplusU, & flag_neutral_atom, flag_stress, & rcellx, rcelly, rcellz, flag_mix_L_SC_min, & flag_atomic_stress, non_atomic_stress, & @@ -310,7 +310,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & HF_NL_force, & KE_force, & nonSC_force, & - pcc_force, NA_force + pcc_force, NA_force, PlusU_force real(double), dimension(:), allocatable :: density_out_tot real(double), dimension(:,:), allocatable :: density_out character(len=1), dimension(3) :: comptstr = (/"x", "y", "z"/) @@ -353,6 +353,13 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & call reg_alloc_mem(area_moveatoms, 3 * ni_in_cell, type_dbl) cdft_force = zero end if + if(flag_DFTplusU) then + allocate(PlusU_force(3,ni_in_cell), STAT=stat) + if (stat /= 0) & + call cq_abort("Error allocating PlusU_force: ", ni_in_cell) + call reg_alloc_mem(area_moveatoms, 3 * ni_in_cell, type_dbl) + PlusU_force = zero + end if if(iprint_MD + min_layer>3) then allocate(s_pulay_for(3,ni_in_cell),phi_pulay_for(3,ni_in_cell)) s_pulay_for = zero @@ -388,6 +395,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & pcc_stress = zero nonSCF_stress = zero if(flag_neutral_atom_projector) NA_stress = zero + PlusU_stress = zero ! Probably wrong to call this GPV; it's really a jacobian term, from the change in the ! integration volume element for grid-based integrals ! Different definitions for non-SCF and SCF @@ -531,6 +539,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & call stop_print_timer(tmr_l_tmp1, "kinetic energy force", & IPRINT_TIME_THRES2) if(flag_neutral_atom_projector) call get_HNA_force(NA_force) + if(flag_DFTplusU) call get_DFT_plus_U_force(PlusU_force, ni_in_cell) max_force = zero max_atom = 0 max_compt = 0 @@ -638,6 +647,8 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & tot_force(j,i) = tot_force(j,i) + disp_force(j,i) if(flag_neutral_atom_projector) & tot_force(j,i) = tot_force(j,i) + NA_force(j,i) + if(flag_DFTplusU) & + tot_force(j,i) = tot_force(j,i) + PlusU_force(j,i) if(flag_surface_dipole_correction) & tot_force(j,i) = tot_force(j,i) + dipole_correction_force(j) ! Zero force on fixed atoms @@ -666,6 +677,9 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & write (io_lun, fmt='(4x,a,3f15.10)') trim(prefix)//" S pulay : ", & (for_conv*s_pulay_for(j,i),j=1,3) end if + if(flag_DFTplusU) & + write (io_lun, fmt='(4x,a,3f15.10)') trim(prefix)//" Force DFT+U : ", & + (for_conv*PlusU_force(j,i),j=1,3) write(io_lun, 104) trim(prefix),(for_conv * KE_force(j,i), j = 1, 3) if(flag_neutral_atom) then write(io_lun, 106) trim(prefix),(for_conv * screened_ion_force(j,i), j = 1, 3) @@ -736,7 +750,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & if (flag_neutral_atom_projector) then stress(dir1,dir2) = stress(dir1,dir2) + NA_stress(dir1,dir2) end if - + if(flag_DFTplusU) stress(dir1,dir2) = stress(dir1,dir2) + PlusU_stress(dir1,dir2) end do end do else @@ -749,6 +763,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & Hartree_stress(dir1,dir2) + loc_HF_stress(dir1,dir2) + & loc_G_stress(dir1,dir2) + pcc_stress(dir1,dir2) + & nonSCF_stress(dir1,dir2) + if(flag_DFTplusU) stress(dir1,dir2) = stress(dir1,dir2) + PlusU_stress(dir1,dir2) if (flag_atomic_stress) then ! non-atomic ion_interaction_stress added in ! ion_electrostatic_module - zamaan @@ -809,6 +824,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & call print_stress(trim(prefix)//" K.E. stress: ", KE_stress, 3) call print_stress(trim(prefix)//" S-Pulay stress: ", SP_stress, 3) call print_stress(trim(prefix)//" Phi-Pulay stress: ", PP_stress, 3) + if(flag_DFTplusU) call print_stress(trim(prefix)//" DFT+U stress: ", PlusU_stress, 3) call print_stress(trim(prefix)//" Local stress: ", loc_HF_stress, 3) call print_stress(trim(prefix)//" Local G stress: ", loc_G_stress, 3) call print_stress(trim(prefix)//" Non-local stress: ", NL_stress, 3) @@ -832,7 +848,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & if(inode==ionode.AND.iprint_MD + min_layer>=1) & write(io_lun,'(4x,a,f15.8,a4/)') trim(prefix)//" Average pressure: ", & third*scale*(stress(1,1) + stress(2,2) + stress(3,3))," GPa" - if (flag_atomic_stress .and. iprint_MD + min_layer > 2) call check_atomic_stress + if (flag_atomic_stress .and. iprint_MD + min_layer > 2) call check_atomic_stress(prefix) end if call my_barrier() @@ -2139,7 +2155,6 @@ subroutine get_HF_non_local_force(HF_NL_force, what_force, n_atoms) neigh_global_part, neigh_species, wheremat, isf, jsf real(double) :: dx, dy, dz, thisdAP real(double), dimension(3,3) :: NL_P_stress, NL_HF_stress - real(double), dimension(:,:,:), allocatable :: NL_P_atomic, NL_HF_atomic real(double), dimension(3) :: r_str type(cq_timer) :: backtrace_timer @@ -2165,15 +2180,6 @@ subroutine get_HF_non_local_force(HF_NL_force, what_force, n_atoms) if (flag_basis_set == blips .and. (.not. flag_analytic_blip_int)) then dpseudofns = allocate_temp_fn_on_grid(nlpf) end if - if (flag_atomic_stress) then - allocate(NL_HF_atomic(3,3,ni_in_cell), STAT=stat) - if (stat /= 0) & - call cq_abort("Error allocating NL atomic stress: ", ni_in_cell) - allocate(NL_P_atomic(3,3,ni_in_cell), STAT=stat) - if (stat /= 0) & - call cq_abort("Error allocating NL atomic stress: ", ni_in_cell) - call reg_alloc_mem(area_moveatoms, 2*3*3*ni_in_cell, type_dbl) - end if HF_NL_force = zero NL_P_stress = zero NL_HF_stress = zero @@ -2372,21 +2378,21 @@ subroutine get_HF_non_local_force(HF_NL_force, what_force, n_atoms) do spin = 1, nspin ! Note that matrix_diagonal accumulates HF_NL_force(k,:) call matrix_diagonal(matdAP(k), matU(spin), & - HF_NL_force(k,:), APrange, inode) + HF_NL_force(k,:), APrange) if (flag_stress) then if (flag_full_stress) then do l = 1, 3 if (flag_atomic_stress) then call matrix_diagonal_stress(matdAPr(k,l), matU(spin), & - NL_P_stress(k,l), APrange, inode,atomic_stress(k,l,:)) + NL_P_stress(k,l), APrange,atomic_stress(k,l,:)) else call matrix_diagonal_stress(matdAPr(k,l), matU(spin), & - NL_P_stress(k,l), APrange, inode) + NL_P_stress(k,l), APrange) end if end do else call matrix_diagonal_stress(matdAPr(k,k), matU(spin), & - NL_P_stress(k,k), APrange, inode) + NL_P_stress(k,k), APrange) end if end if end do ! spin @@ -2398,21 +2404,21 @@ subroutine get_HF_non_local_force(HF_NL_force, what_force, n_atoms) do spin = 1, nspin ! Note that matrix_diagonal accumulates HF_NL_force(k,:) call matrix_diagonal(matdPA(k), matUT(spin), & - HF_NL_force(k,:), PArange,inode) + HF_NL_force(k,:), PArange) if (flag_stress) then if (flag_full_stress) then do l = 1, 3 if (flag_atomic_stress) then call matrix_diagonal_stress(matdPAr(k,l), matUT(spin), & - NL_HF_stress(k,l), PArange,inode,atomic_stress(k,l,:)) + NL_HF_stress(k,l), PArange,atomic_stress(k,l,:)) else call matrix_diagonal_stress(matdPAr(k,l), matUT(spin), & - NL_HF_stress(k,l), PArange, inode) + NL_HF_stress(k,l), PArange) end if end do else call matrix_diagonal_stress(matdPAr(k,k), matUT(spin), & - NL_HF_stress(k,k), PArange, inode) + NL_HF_stress(k,k), PArange) end if end if end do ! spin @@ -2420,12 +2426,6 @@ subroutine get_HF_non_local_force(HF_NL_force, what_force, n_atoms) end if call gsum(HF_NL_force, 3, n_atoms) - if (flag_atomic_stress) then - deallocate(NL_HF_atomic, NL_P_atomic, STAT=stat) - if (stat /= 0) & - call cq_abort("Error deallocating NL atomic stress: ", ni_in_cell) - call reg_dealloc_mem(area_moveatoms, 2*3*3*ni_in_cell, type_dbl) - end if if (flag_stress) then do k=1,3 if (flag_full_stress) then @@ -2464,6 +2464,321 @@ subroutine get_HF_non_local_force(HF_NL_force, what_force, n_atoms) end subroutine get_HF_non_local_force !!*** + subroutine get_DFT_plus_U_force(DFT_plus_U_force, n_atoms) + + use datatypes + use numbers + use matrix_data, only: mat, halo, aSa_range, aHa_range + use mult_module, only: mult, mat_p, allocate_temp_matrix, free_temp_matrix, matrix_pos, & + return_matrix_value_pos, store_matrix_value_pos, return_matrix_value, store_matrix_value, & + matrix_product, matrix_scale, matrix_transpose, matrix_sum, & + matKatomf, matHplusUatomf, matHatomf, matSatomf, S_S_S, aSa_trans + use species_module, only: npao_species + use GenComms, only: gsum, cq_abort, inode, & + ionode, myid + use global_module, only: iprint_MD, flag_basis_set, & + blips, PAOs, atomf, & + nspin, spin_factor, & + id_glob, species_glob, & + flag_analytic_blip_int, & + ni_in_cell, flag_full_stress, & + flag_stress, flag_atomic_stress, & + area_moveatoms, occ_mat + use H_matrix_module, only: flag_plusUproj_atom, half_w_plusUproj_pao, & + num_plusUproj, info_plusUproj + ! TEMP + use build_PAO_matrices, only: assemble_deriv_2 + use group_module, only: parts + use primary_module, only: bundle + use cover_module, only: BCS_parts + use pao_format + + implicit none + + ! Passed variables + integer :: n_atoms + real(double), dimension(3,n_atoms) :: DFT_plus_U_force + + ! Local variables + + integer :: matV, matW, mat_tmp, matnWK + integer, dimension(2) :: matnW + integer :: matVK, matWK ! Stores K - 2KPK + integer, dimension(3) :: matdUV, matdUW + integer, dimension(3,3) :: matdVr, matdWr + integer :: dir1, dir2, k, l, stat, np, nn, i, i1, i2, & + spec, this_nsf_nlpf, ni, spin, atom_num, atom_spec, memb, neigh, & + npao_i, npao_j, pao_i, pao_j, part, atom + integer :: iprim, gcspart, ist, nab, neigh_global_num, & + neigh_global_part, neigh_species, wheremat, isf, jsf, ipao + real(double) :: dx, dy, dz, fac, val_Satomf + real(double), dimension(3) :: r_str + type(cq_timer) :: backtrace_timer + integer :: iU, l1, nacz1, m1, l_U, z_U, m_U, m2, i_ang, i_zeta, n_U, z_temp, prncpl + + call start_backtrace(t=backtrace_timer,who='get_DFT_plus_U_force',where=7,level=3,echo=.true.) + + ! Allocate matrices + matWK = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + matVK = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + matW = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + do spin=1,nspin + matnW(spin) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + end do + matnWK = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + matV = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + ! Assemble dV.UW + V.dUW (both Pulay terms) + ! Allocate matrices + mat_tmp = allocate_temp_matrix(aSa_range, 0, atomf, atomf) + do k = 1, 3 + matdUV(k) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + matdUW(k) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + if (flag_stress) then + if (flag_full_stress) then + do l = 1,3 + matdWr(k,l) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + matdVr(k,l) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + end do + else + matdWr(k,k) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + matdVr(k,k) = allocate_temp_matrix(aSa_range, aSa_trans, atomf, atomf) + end if + end if + end do + DFT_plus_U_force = zero + PlusU_stress = zero + + ! Create dUW and dUV and equivalent matrices for stress + do dir1 = 1, 3 + call matrix_scale(zero, matdUW(dir1)) + call matrix_scale(zero, matdUV(dir1)) + if (flag_stress) then + if (flag_full_stress) then + do dir2 = 1, 3 + call matrix_scale(zero, matdWr(dir1,dir2)) + call matrix_scale(zero, matdVr(dir1,dir2)) + end do + else + call matrix_scale(zero, matdWr(dir1,dir1)) + call matrix_scale(zero, matdVr(dir1,dir1)) + end if + end if + ! Get dS and store in mat_tmp + call assemble_deriv_2(dir1, aSa_range, mat_tmp, 1) + ! Build dW and dUW + iprim = 0 + do part = 1,bundle%groups_on_node ! Loop over primary set partitions + if(bundle%nm_nodgroup(part)>0) then ! If there are atoms in partition + do memb = 1,bundle%nm_nodgroup(part) ! Loop over atoms + atom_num = bundle%nm_nodbeg(part)+memb-1 + iprim=iprim+1 + ! Atomic species + atom_spec = bundle%species(atom_num) + ! If iprim is a DFT+U projector atom + if(flag_plusUproj_atom(atom_spec)) then + npao_i = npao_species(atom_spec) + do neigh = 1, mat(part,aSa_range)%n_nab(memb) ! Loop over neighbours of atom + ist = mat(part,aSa_range)%i_acc(memb)+neigh-1 + ! Build the distances between atoms - needed for phases + gcspart = BCS_parts%icover_ibeg(mat(part,aSa_range)%i_part(ist))+mat(part,aSa_range)%i_seq(ist)-1 + r_str(1)=BCS_parts%xcover(gcspart)-bundle%xprim(iprim) + r_str(2)=BCS_parts%ycover(gcspart)-bundle%yprim(iprim) + r_str(3)=BCS_parts%zcover(gcspart)-bundle%zprim(iprim) + ! We need to know the species of neighbour + neigh_global_part = BCS_parts%lab_cell(mat(part,aSa_range)%i_part(ist)) + neigh_global_num = id_glob(parts%icell_beg(neigh_global_part)+mat(part,aSa_range)%i_seq(ist)-1) + neigh_species = species_glob(neigh_global_num) + ! Now loop over PAOs + npao_j = npao_species(neigh_species) + ! Loop over PAOs on i + do pao_i = 1, npao_i + fac = half_w_plusUproj_pao(atom_spec,pao_i) + if (abs(fac)>RD_ERR) then ! if pao_i is one of the U projectors of atom_i + ! Loop over PAOs on j + do pao_j = 1, npao_j + ! Get location using Satomf indexing + wheremat = matrix_pos(matSatomf,iprim,halo(aSa_range)%i_halo(gcspart),pao_i,pao_j) + ! Now find value of dS and scale by U + val_Satomf = return_matrix_value_pos(mat_tmp,wheremat) + call store_matrix_value_pos(matdUW(dir1), wheremat,val_Satomf*fac) + if (flag_stress) then + if (flag_full_stress) then + do dir2=1,3 + call store_matrix_value_pos(matdWr(dir1,dir2), wheremat, r_str(dir2)*val_Satomf*fac) + end do + else + call store_matrix_value_pos(matdWr(dir1,dir1), wheremat,r_str(dir1)*val_Satomf*fac) + end if + end if + enddo ! pao_j + end if + enddo ! pao_i + end do ! neigh + endif ! projector + end do ! memb + end if ! nm_nodgroup > 0 + end do ! part + call matrix_scale(-one, matdUW(dir1)) + + ! make V = transpose of W + call matrix_transpose(matdUW(dir1), matdUV(dir1)) + call matrix_scale(-one, matdUV(dir1)) + + if (flag_stress) then + call matrix_scale(-one, matdWr(dir1,dir1)) + if (flag_full_stress) then + do dir2=1,3 + call matrix_transpose(matdWr(dir1,dir2), matdVr(dir1,dir2)) + end do + else + call matrix_transpose(matdWr(dir1,dir1), matdVr(dir1,dir1)) + !call matrix_scale(-one, matdVr(dir1,dir1)) + end if + end if + end do ! dir1 + ! Assemble DFT+U matrices and accumulate forces and stress + call matrix_scale(zero,matW) + call matrix_scale(zero,matV) + do spin=1,nspin + call matrix_scale(zero,matnW(spin)) + end do + ! make W and V + iprim = 0 + do part = 1,bundle%groups_on_node ! Loop over primary set partitions + if(bundle%nm_nodgroup(part)>0) then ! If there are atoms in partition + do memb = 1,bundle%nm_nodgroup(part) ! Loop over atoms + atom_num = bundle%nm_nodbeg(part)+memb-1 + iprim=iprim+1 + ! Atomic species + atom_spec = bundle%species(atom_num) + ! If iprim is a DFT+U projector atom + if(flag_plusUproj_atom(atom_spec)) then + ! Calculate occupation matrix + n_U = info_plusUproj(atom_spec,1) + l_U = info_plusUproj(atom_spec,2) + z_U = info_plusUproj(atom_spec,3) + m_U = 2*l_U + 1 + npao_i = npao_species(atom_spec) + do neigh = 1, mat(part,aSa_range)%n_nab(memb) ! Loop over neighbours of atom + ist = mat(part,aSa_range)%i_acc(memb)+neigh-1 + ! Build the distances between atoms - needed for phases + gcspart = BCS_parts%icover_ibeg(mat(part,aSa_range)%i_part(ist))+mat(part,aSa_range)%i_seq(ist)-1 + ! We need to know the species of neighbour + neigh_global_part = BCS_parts%lab_cell(mat(part,aSa_range)%i_part(ist)) + neigh_global_num = id_glob(parts%icell_beg(neigh_global_part)+mat(part,aSa_range)%i_seq(ist)-1) + neigh_species = species_glob(neigh_global_num) + ! Now loop over PAOs + npao_j = npao_species(neigh_species) + ! Loop over PAOs on i + pao_i=0 + do i_ang= 0, pao(atom_spec)%greatest_angmom ! l + if(i_ang==l_U) then + z_temp = 0 ! Number of zeta functions for this n,l combination + do i_zeta = 1, pao(atom_spec)%angmom(i_ang)%n_zeta_in_angmom + prncpl = pao(atom_spec)%angmom(i_ang)%prncpl(i_zeta) + if (prncpl/=n_U) then + pao_i = pao_i + 2*i_ang + 1 + else if (prncpl==n_U) then + z_temp = z_temp + 1 + if(z_temp==z_U) then + fac = half_w_plusUproj_pao(atom_spec,pao_i+1) + do m1 = 1, m_U + do pao_j = 1, npao_j + wheremat = matrix_pos(matSatomf,iprim,halo(aSa_range)%i_halo(gcspart),pao_i+m1,pao_j) + val_Satomf = return_matrix_value_pos(matSatomf,wheremat) + call store_matrix_value_pos(matW, wheremat,val_Satomf) + do m2 = 1, m_U + wheremat = matrix_pos(matSatomf,iprim,halo(aSa_range)%i_halo(gcspart),pao_i+m2,pao_j) + do spin=1,nspin + call store_matrix_value_pos(matnW(spin), wheremat, & + val_Satomf*occ_mat(m1,m2,iprim,spin)) + end do + end do + end do ! pao_j + end do + end if ! z_temp == z_U + pao_i = pao_i + 2*i_ang + 1 + end if + enddo ! i_zeta + else + do i_zeta = 1, pao(atom_spec)%angmom(i_ang)%n_zeta_in_angmom + pao_i = pao_i + 2*i_ang + 1 + end do + end if ! i = l_U + enddo ! pao_i + end do ! neigh + endif ! projector + end do ! memb + end if ! nm_nodgroup > 0 + end do ! part + do spin = 1, nspin + ! Make WK and nWK + call matrix_product(matW,matKatomf(spin),matWK,mult(S_S_S)) ! WK + call matrix_product(matnW(spin),matKatomf(spin),matnWK,mult(S_S_S)) ! nWK + call matrix_sum(one,matWK,-two,matnWK) + call matrix_scale(minus_two * spin_factor, matWK) + ! make V = transpose of W + call matrix_transpose(matWK, matVK) + do k = 1, 3 + ! Form forces: we want dUV.WK and dUW.KV to make the force but we use WK with dUW + ! (and VK with dUV) because matrix_diagonal effectively imposes a transpose + call matrix_diagonal(matWK,matdUW(k),DFT_plus_U_force(k,:),aSa_range) + call matrix_diagonal(matVK,matdUV(k),DFT_plus_U_force(k,:),aSa_range) + if (flag_stress) then + if (flag_full_stress) then + do l = 1, 3 + if (flag_atomic_stress) then + call matrix_diagonal_stress(matVK, matdVr(k,l), PlusU_stress(k,l), & + aSa_range,atomic_stress(k,l,:)) + call matrix_diagonal_stress(matWK, matdWr(k,l), PlusU_stress(k,l), & + aSa_range,atomic_stress(k,l,:)) + else + call matrix_diagonal_stress(matVK, matdVr(k,l), PlusU_stress(k,l), aSa_range) + call matrix_diagonal_stress(matWK, matdWr(k,l), PlusU_stress(k,l), aSa_range) + end if + end do + else + call matrix_diagonal_stress(matVK, matdVr(k,k), PlusU_stress(k,k), aSa_range) + call matrix_diagonal_stress(matWK, matdWr(k,k), PlusU_stress(k,k), aSa_range) + end if + end if + end do ! k + end do ! spin + call gsum(DFT_plus_U_force, 3, n_atoms) + call gsum(PlusU_stress,3,3) + ! Same factor of half in NL stress; why? + PlusU_stress = half*PlusU_stress + ! And free up matrices + do k = 3, 1, -1 + if (flag_stress) then + if (flag_full_stress) then + do l = 3, 1, -1 + call free_temp_matrix(matdVr(k,l)) + call free_temp_matrix(matdWr(k,l)) + end do + else + call free_temp_matrix(matdVr(k,k)) + call free_temp_matrix(matdWr(k,k)) + end if + end if + call free_temp_matrix(matdUW(k)) + call free_temp_matrix(matdUV(k)) + end do + call free_temp_matrix(mat_tmp) + call free_temp_matrix(matV) + call free_temp_matrix(matnWK) + do spin=nspin,1,-1 + call free_temp_matrix(matnW(spin)) + end do + call free_temp_matrix(matW) + call free_temp_matrix(matVK) + call free_temp_matrix(matWK) + call stop_backtrace(t=backtrace_timer,who='get_DFT_plus_U_force',echo=.true.) + + return + end subroutine get_DFT_plus_U_force + !!*** + ! ----------------------------------------------------------- ! Subroutine get_KE_force ! ----------------------------------------------------------- @@ -3010,22 +3325,20 @@ subroutine get_HNA_force(NA_force) !if (what_force == Pulay .OR. what_force == HF_and_Pulay) then do k = 1, 3 ! Note that matrix_diagonal accumulates HF_NA_force(k,:) - call matrix_diagonal(matdaNA(k), matU_NA, & - NA_force(k,:), aNArange, inode) + call matrix_diagonal(matdaNA(k), matU_NA, NA_force(k,:), aNArange) if (flag_stress) then if (flag_full_stress) then do l = 1, 3 if (flag_atomic_stress) then call matrix_diagonal_stress(matdaNAr(k,l), matU_NA, & - NA_P_stress(k,l), aNArange, inode, atomic_stress(k,l,:)) + NA_P_stress(k,l), aNArange, atomic_stress(k,l,:)) else call matrix_diagonal_stress(matdaNAr(k,l), matU_NA, & - NA_P_stress(k,l), aNArange, inode) + NA_P_stress(k,l), aNArange) end if end do else - call matrix_diagonal_stress(matdaNAr(k,k), matU_NA, & - NA_P_stress(k,k), aNArange, inode) + call matrix_diagonal_stress(matdaNAr(k,k), matU_NA, NA_P_stress(k,k), aNArange) end if end if end do ! k @@ -3035,22 +3348,20 @@ subroutine get_HNA_force(NA_force) !if (what_force == HF .or. what_force == HF_and_Pulay) then do k = 1, 3 ! Note that matrix_diagonal accumulates HF_NA_force(k,:) - call matrix_diagonal(matdNAa(k), matUT_NA, & - NA_force(k,:), NAarange,inode) + call matrix_diagonal(matdNAa(k), matUT_NA, NA_force(k,:), NAarange) if (flag_stress) then if (flag_full_stress) then do l = 1, 3 if (flag_atomic_stress) then call matrix_diagonal_stress(matdNAar(k,l), matUT_NA, & - NA_HF_stress(k,l), NAarange,inode, atomic_stress(k,l,:)) + NA_HF_stress(k,l), NAarange, atomic_stress(k,l,:)) else call matrix_diagonal_stress(matdNAar(k,l), matUT_NA, & - NA_HF_stress(k,l), NAarange,inode) + NA_HF_stress(k,l), NAarange) end if end do else - call matrix_diagonal_stress(matdNAar(k,k), matUT_NA, & - NA_HF_stress(k,k), NAarange,inode) + call matrix_diagonal_stress(matdNAar(k,k), matUT_NA, NA_HF_stress(k,k), NAarange) end if end if end do ! k @@ -3270,7 +3581,7 @@ end subroutine get_HNA_force !! Added ROBODoc header and included in force_module !! SOURCE !! - subroutine matrix_diagonal(matA, matB, diagonal, range, inode) + subroutine matrix_diagonal(matA, matB, diagonal, range) use datatypes use primary_module, only : bundle @@ -3285,7 +3596,7 @@ subroutine matrix_diagonal(matA, matB, diagonal, range, inode) ! Shared variables real(double) :: diagonal( :) - integer :: range, inode,matA,matB + integer :: range,matA,matB ! Local variables integer :: iprim, np, i, j, atom,element, n1,n2, ist, gcspart @@ -3334,7 +3645,7 @@ end subroutine matrix_diagonal !! !! SOURCE !! - subroutine matrix_diagonal_stress(matA, matB, stress, range, inode, diagonal) + subroutine matrix_diagonal_stress(matA, matB, stress, range, diagonal) use datatypes use primary_module, only : bundle @@ -3349,7 +3660,7 @@ subroutine matrix_diagonal_stress(matA, matB, stress, range, inode, diagonal) ! Shared variables real(double) :: stress real(double), dimension(:), optional :: diagonal - integer :: range, inode, matA, matB + integer :: range, matA, matB ! Local variables integer :: iprim, np, i, j, element, n1, n2, ist, gcspart, atom @@ -4479,8 +4790,8 @@ subroutine print_stress(label, str_mat, print_level,print_ase) integer, intent(in) :: print_level ! local variables - character(20) :: fmt = '(4x,a,3f15.8,a4)' - character(20) :: blank = '' + character(20) :: fmt = '(4x,a,3f18.8,a4)' + character(25) :: blank = '' real(double) :: volume, scale integer :: i, counter, stat @@ -4559,13 +4870,14 @@ end subroutine print_stress !! !! SOURCE !! -subroutine check_atomic_stress +subroutine check_atomic_stress(prefix) use GenComms, only: inode, ionode use global_module, only: iprint_MD, flag_full_stress, atomic_stress, & non_atomic_stress ! Passed variables + character(*) :: prefix ! local variables real(double), dimension(3,3) :: total_atomic, total @@ -4583,9 +4895,9 @@ subroutine check_atomic_stress write(io_lun,'(2x,a)') & "Checking sum of atomic and non-atomic contributions to stress:" end if - call print_stress("Atomic total: ", total_atomic, 3) - call print_stress("Non-atomic total: ", non_atomic_stress, 3) - call print_stress("Total: ", total, 3) + call print_stress(trim(prefix)//" Atomic total: ", total_atomic, 3) + call print_stress(trim(prefix)//" Non-atomic total: ", non_atomic_stress, 3) + call print_stress(trim(prefix)//" Total: ", total, 3) end subroutine check_atomic_stress !!***** diff --git a/src/global_module.f90 b/src/global_module.f90 index dc4b4eed4..11166751a 100644 --- a/src/global_module.f90 +++ b/src/global_module.f90 @@ -159,6 +159,8 @@ !! Added ASE output unit !! 2023/01/12 17:11 dave !! Variables for polarisation calculation +!! 2024/05/29 17:40 nakata +!! Added DFT+U flag !! SOURCE !! module global_module @@ -424,7 +426,13 @@ module global_module integer :: i_pol_dir_st, i_pol_dir_end ! Either 1,1 or 1,3 integer, dimension(3) :: i_pol_dir ! Either n,0,0 or 1,2,3 + ! DFT+U + logical :: flag_DFTplusU, flag_first_diag, flag_write_occ_mat + real(double), dimension(:,:,:,:), allocatable :: occ_mat ! Occupation matrix (m,m,primary atom, spin) + real(double), dimension(:,:,:,:), allocatable :: occ_mat_glob ! Occupation matrix (m,m,global atom, spin) + ! Density matrix Lagrange multiplier for correct electron number (needed for forces and stress) real(double), dimension(2) :: mu_DMM ! Allow for spin + end module global_module !!*** diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index 305883f74..2a2a77396 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -185,6 +185,7 @@ subroutine read_and_write(start, start_L, inode, ionode, & atomf, sf, paof, & flag_SpinDependentSF, nspin_SF, & flag_Multisite, & + flag_DFTplusU, & ! 2024.05.20 nakata DFT+U flag_cdft_atom, flag_local_excitation, & flag_diagonalisation, flag_vary_basis, & flag_MDcontinue, flag_SFcoeffReuse, & @@ -222,6 +223,9 @@ subroutine read_and_write(start, start_L, inode, ionode, & use md_control, only: md_position_file use pao_format use XC, only: flag_functional_type, flag_different_functional + use H_matrix_module, only: num_plusUproj, info_plusUproj, plusUvalue, & ! 2024.05.20 nakata DFT+U + flag_plusUproj_atom, w_plusUproj_pao, half_w_plusUproj_pao ! 2024.05.20 nakata DFT+U + implicit none @@ -249,6 +253,11 @@ subroutine read_and_write(start, start_L, inode, ionode, & real(double) :: sum_elecN_spin real(double) :: charge_tmp + ! PlusU + integer :: inum_plusUproj, & + n_plusUproj, l_plusUproj, z_plusUproj, & + max_npao, z_temp, ipao, i_ang, i_zeta, i_m + !****lat<$ call start_backtrace(t=backtrace_timer,who='read_and_write',where=1,level=1) !****lat>$ @@ -500,6 +509,56 @@ subroutine read_and_write(start, start_L, inode, ionode, & write(io_lun,fmt='(6x,"Primitive atom functions are the pseudo-atomic orbitals"/)') endif end if + ! Find DFT+U projectors + if(flag_DFTplusU) then + ! set w_plusUproj: U parameter values + max_npao = maxval(npao_species) + allocate(w_plusUproj_pao(n_species,max_npao)) + allocate(half_w_plusUproj_pao(n_species,max_npao)) + + !flag_plusUproj_atom(:) =.false. + w_plusUproj_pao(:,:) = zero + half_w_plusUproj_pao(:,:) = zero + + do i_species = 1, n_species + ipao = 0 + n_plusUproj = info_plusUproj(i_species,1) + l_plusUproj = info_plusUproj(i_species,2) + z_plusUproj = info_plusUproj(i_species,3) + if(flag_plusUproj_atom(i_species)) then + do i_ang = 0, pao(i_species)%greatest_angmom + if(pao(i_species)%angmom(i_ang)%n_zeta_in_angmom>0) then + if (i_ang.eq.l_plusUproj) then + ! set U parameters for PAO with (n_plusUproj,l_plusUproj,z_plusUproj) + z_temp = 0 + do i_zeta = 1, pao(i_species)%angmom(i_ang)%n_zeta_in_angmom + prncpl = pao(i_species)%angmom(i_ang)%prncpl(i_zeta) + if (prncpl/=n_plusUproj) then + ipao = ipao + 2*i_ang + 1 + else if (prncpl==n_plusUproj) then + z_temp = z_temp + 1 + ! This line below selects one zeta + if (z_temp==z_plusUproj) then + do i_m = -i_ang,i_ang + ipao = ipao + 1 + w_plusUproj_pao(i_species,ipao) = plusUvalue(i_species) + half_w_plusUproj_pao(i_species,ipao) = half * plusUvalue(i_species) + enddo ! m + else + ipao = ipao + 2*i_ang + 1 + endif + endif + enddo ! z + else + ipao = ipao + pao(i_species)%angmom(i_ang)%n_zeta_in_angmom*(2*i_ang + 1) + endif + endif + enddo ! anglar momentum + if (ipao.ne.npao_species(i_species)) & + call cq_abort("Error in counting PAOs when setting DFT+U parameters.") + end if ! flag_plusUproj + enddo ! n_plusUproj + end if ! ! ! @@ -807,6 +866,8 @@ end subroutine read_and_write !! Added ASE output file setup ; default is F !! 2022/12/14 10:01 dave and tsuyoshi !! Update test for solution method (diagon vs ordern) following issue #47 + !! 2024/05/22 14:40 nakata + !! Added DFT+U related input and output !! 2024/12/03 lionel !! Added grid specification of EXX coarse/standard/fine !! 2025/02/03 nakata @@ -868,6 +929,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& flag_write_projected_DOS, & E_wf_min, E_wf_max, flag_wf_range_Ef, & mx_temp_matrices, flag_neutral_atom, flag_diagonalisation, & + flag_DFTplusU, flag_first_diag, flag_write_occ_mat, & flag_SpinDependentSF, flag_Multisite, flag_LFD, flag_SFcoeffReuse, & flag_opt_cell, cell_constraint_flag, flag_variable_cell, & cell_en_tol, optcell_method, cell_stress_tol, & @@ -885,7 +947,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& use species_module, only: species_label, charge, mass, n_species, & charge, charge_up, charge_dn, & ps_file, & - nsf_species, & + nsf_species, npao_species, & non_local_species, type_species, & species_file, species_from_files use GenComms, only: gcopy, my_barrier, cq_abort, inode, ionode, cq_warn @@ -916,7 +978,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& n_support_iterations, L_tolerance, & sc_tolerance, energy_tolerance, & expected_reduction - use pao_format, only: kcut, del_k + use pao_format use support_spec_format, only: flag_paos_atoms_in_cell, & read_option, symmetry_breaking, & support_pao_file, TestBasisGrads, & @@ -934,7 +996,9 @@ subroutine read_input(start, start_L, titles, vary_mu,& flag_MatrixFile_BinaryFormat_Dump_END, atom_output_threshold, flag_coords_xyz use group_module, only: part_method, HILBERT, PYTHON - use H_matrix_module, only: flag_write_locps, flag_dump_locps + use H_matrix_module, only: flag_write_locps, flag_dump_locps, & + num_plusUproj, info_plusUproj, plusUvalue, & ! 2024.05.20 nakata DFT+U + flag_plusUproj_atom, w_plusUproj_pao, half_w_plusUproj_pao ! 2024.05.20 nakata DFT+U use pao_minimisation, only: InitStep_paomin use timer_module, only: time_threshold,lun_tmr, TimingOn, & TimersWriteOut, BackTraceOn @@ -1011,6 +1075,11 @@ subroutine read_input(start, start_L, titles, vary_mu,& character(len=5) :: ps_type !To find which pseudo we use character(len=8) :: tmp logical :: flag_ghost, find_species, test_ase +!!! 2024.05.20 nakata DFT+U + integer :: i_species, inum_plusUproj, prncpl, & + n_plusUproj, l_plusUproj, z_plusUproj, & !plusUvalue, & + max_npao, z_temp, ipao, i_ang, i_zeta, i_m +!!! nakata DFT+U end ! spin polarisation logical :: flag_spin_polarisation @@ -1326,6 +1395,15 @@ subroutine read_input(start, start_L, titles, vary_mu,& else flag_neutral_atom_projector = .false. end if +!!! 2024.05.20 nakata DFT+U + flag_DFTplusU = fdf_boolean('DM.DFTplusU', .false.) + if(flag_DFTplusU) flag_first_diag = .true. + if(flag_DFTplusU.and.flag_basis_set == blips) then + call cq_warn(sub_name,"DFT+U not available with blips: turning off DFT+U") + flag_DFTplusU = .false. + end if + +!!! nakata DFT+U end !!$ !!$ !!$ @@ -1416,6 +1494,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& RadiusLD(i) = zero NonLocalFactor(i) = zero InvSRange(i) = zero +! RadiusPlusUproj(i) = zero ! 2024.05.20 nakata DFT+U blip_info(i)%SupportGridSpacing = zero if(pseudo_type==SIESTA.OR.pseudo_type==ABINIT) non_local_species(i) = .true. ! This is new-style fdf_block @@ -1892,6 +1971,38 @@ subroutine read_input(start, start_L, titles, vary_mu,& end do end if end if +!!! 2024.05.20 nakata DFT+U +!!$ +!!$ +!!$ DFT+U (DFT plus U) +!!$ +!!$ + if (flag_DFTplusU) then + flag_write_occ_mat = fdf_boolean('DM.WriteOccMat',.true.) + if (fdf_block('DFTplusU')) then + num_plusUproj = 1 + block_end - block_start + !if(inode==ionode) write(io_lun,*) 'num_plusUproj =',num_plusUproj ! nakata 2024 debug + !allocate(info_plusUproj(num_plusUproj,5)) + allocate(info_plusUproj(n_species,3)) + allocate(flag_plusUproj_atom(n_species)) + allocate(plusUvalue(n_species)) + plusUvalue = zero + flag_plusUproj_atom(:) = .false. + do inum_plusUproj=1,num_plusUproj + z_plusUproj = 1 + read(unit=input_array(block_start+inum_plusUproj-1),fmt=*) & + i_species, n_plusUproj, l_plusUproj, z_plusUproj, plusUvalue(i_species) + info_plusUproj(i_species,1) = n_plusUproj + info_plusUproj(i_species,2) = l_plusUproj + info_plusUproj(i_species,3) = z_plusUproj + flag_plusUproj_atom(i_species) = .true. + enddo ! n_plusUproj + call fdf_endblock + else + call cq_abort("No DFTplusU parameter is given in the input file.") + endif + endif ! flag_DFTplusU +!!! nakata DFT+U end !!$ !!$ !!$ @@ -1988,9 +2099,9 @@ subroutine read_input(start, start_L, titles, vary_mu,& flag_test_all_forces = fdf_boolean('AtomMove.TestAllForces',.true. ) if(.NOT.flag_test_all_forces) then ! Test one force component flag_which_force = fdf_integer('AtomMove.TestSpecificForce',1) - if(flag_which_force>10.OR.flag_which_force<0.AND.inode==ionode) then + if(flag_which_force>11.OR.flag_which_force<0.AND.inode==ionode) then call cq_warn(sub_name,& - "AtomMove.TestSpecificForce must lie between 1 and 10 (setting to 1): ",& + "AtomMove.TestSpecificForce must lie between 1 and 11 (setting to 1): ",& flag_which_force) flag_which_force = 1 end if @@ -2248,7 +2359,9 @@ subroutine read_input(start, start_L, titles, vary_mu,& flag_read_velocity = fdf_boolean('AtomMove.ReadVelocity',.false.) restart_DM = fdf_boolean('General.LoadDM', .false.) if(restart_DM) then - find_chdens = fdf_boolean('SC.MakeInitialChargeFromK',.true.) + find_chdens = fdf_boolean('SC.MakeInitialChargeFromK',.true.) + ! Allow DFT+U Hamiltonian with DM we have just loaded + if(flag_DFTplusU) flag_first_diag = .false. else find_chdens = fdf_boolean('SC.MakeInitialChargeFromK',.false.) endif @@ -2583,6 +2696,8 @@ end subroutine check_compatibility !! - Added charge_up and charge_dn !! 2019/06/06 18:00 nakata !! - Added MSSF_nonminimal_species + !! 2024/05/28 17:00 nakata + !! - Added RadiusPlusUproj for DFT+U !! SOURCE !! subroutine allocate_species_vars @@ -2753,7 +2868,8 @@ subroutine write_info(titles, mu, vary_mu, HNL_fac, NODES) flag_Multisite, flag_diagonalisation, flag_neutral_atom, temp_ion, & flag_self_consistent, flag_vary_basis, iprint_init, flag_pcc_global, & nspin, flag_SpinDependentSF, flag_fix_spin_population, ne_spin_in_cell, flag_XLBOMD,& - ase_file + ase_file, flag_DFTplusU ! 2024.05.20 nakata DFT+U + use H_matrix_module, only: num_plusUproj, info_plusUproj, plusUvalue, flag_plusUproj_atom use SelfCon, only: maxitersSC use GenComms, only: cq_abort use minimise, only: energy_tolerance, L_tolerance, & @@ -2991,6 +3107,26 @@ subroutine write_info(titles, mu, vary_mu, HNL_fac, NODES) write(io_lun,fmt='(10x,"Density Matrix range = ",f7.4,1x,a2)') & dist_conv*r_c, d_units(dist_units) +!!! 2024.05.20 nakata DFT+U + if(flag_DFTplusU) then + write(io_lun,fmt='(10x,"DFT+U calculation will be performed")') + + write(io_lun,fmt='(/4x,"Number of DFT-U projectors: ",i2)') num_plusUproj + + write(io_lun,fmt='(4x,a)') '---------------------------------' + write(io_lun,fmt='(4x,a)') '| species n l zeta U (Ha) |' + write(io_lun,fmt='(4x,a)') '---------------------------------' + do n=1, n_species + if(flag_plusUproj_atom(n)) then + write(io_lun,fmt='(4x,"|",i2,2x,a5,4x,i1,2x,i1,2x,i1,4x,f5.3,2x,"|")') & + n, species_label(n), & + info_plusUproj(n,1), info_plusUproj(n,2), info_plusUproj(n,3), plusUvalue(n) + end if + end do + write(io_lun,fmt='(4x,a)') '---------------------------------' + endif +!!! nakata DFT+U end + return end subroutine write_info !!*** diff --git a/src/initialisation_module.f90 b/src/initialisation_module.f90 index 4d8934cc2..66223a825 100644 --- a/src/initialisation_module.f90 +++ b/src/initialisation_module.f90 @@ -112,7 +112,7 @@ module initialisation !! 2020/12/13 lionel !! Added EXX initialise and finalise !! 2022/06/09 08:35 dave - !! Changed name of D2 set-up routine, added only to module usep + !! Changed name of D2 set-up routine, added only to module use !! SOURCE !! subroutine initialise(vary_mu, fixed_potential, mu, total_energy) @@ -124,8 +124,7 @@ subroutine initialise(vary_mu, fixed_potential, mu, total_energy) flag_only_dispersion, flag_neutral_atom, & flag_atomic_stress, flag_heat_flux, & flag_full_stress, area_moveatoms, & - atomic_stress, non_atomic_stress, & - min_layer, flag_self_consistent + atomic_stress, non_atomic_stress, min_layer use GenComms, only: inode, ionode, my_barrier, end_comms, & cq_abort use initial_read, only: read_and_write @@ -136,7 +135,7 @@ subroutine initialise(vary_mu, fixed_potential, mu, total_energy) use cover_module, only: make_cs, D2_CS use dimens, only: r_dft_d2 use DFT_D2, only: set_para_D2, dispersion_D2 - use pseudo_tm_module, only: make_neutral_atom + use pseudo_tm_module, only: make_neutral_atom use angular_coeff_routines, only: set_fact use maxima_module, only: lmax_ps, lmax_pao use XC, only: init_xc @@ -335,7 +334,8 @@ subroutine set_up(find_chdens,level) iprint_gen, flag_perform_cDFT, & nspin, min_layer, & glob2node, flag_XLBOMD, & - flag_neutral_atom, flag_diagonalisation + flag_neutral_atom, flag_diagonalisation, & + flag_write_occ_mat, occ_mat, occ_mat_glob use memory_module, only: reg_alloc_mem, reg_dealloc_mem, & type_dbl, type_int use group_module, only: parts @@ -490,6 +490,8 @@ subroutine set_up(find_chdens,level) if (inode == ionode .and. iprint_init > 2) & write (io_lun,fmt='(4x,a)') trim(prefix)//'Made covering set for matrix multiplications' + allocate(occ_mat(7,7,bundle%n_prim,nspin)) + if(flag_write_occ_mat) allocate(occ_mat_glob(7,7,ni_in_cell,nspin)) ! Create all of the indexing required to perform matrix multiplications ! at a later point. This routine also identifies all the density ! matrix range interactions and hamiltonian range interactions @@ -1099,7 +1101,7 @@ subroutine initial_H(start, start_L, find_chdens, fixed_potential, & use logicals use mult_module, only: LNV_matrix_multiply, matL, matphi, & matT, T_trans, L_trans, LS_trans, & - SFcoeff_trans, matK, & + SFcoeff_trans, matK, matKatomf, & ! 2024.05.20 nakata DFT+U matrix_scale, matSFcoeff, matSFcoeff_tran, matrix_transpose use SelfCon, only: new_SC_potl use global_module, only: iprint_init, flag_self_consistent, & @@ -1111,7 +1113,8 @@ subroutine initial_H(start, start_L, find_chdens, fixed_potential, & MDinit_step,ni_in_cell, & flag_dissipation, & flag_propagateX, flag_propagateL, restart_X, & - flag_neutral_atom, & + flag_out_wf, wf_self_con, & + flag_neutral_atom, flag_DFTplusU, & ! 2024.05.20 nakata DFT+U atomf, sf, flag_LFD, nspin_SF, flag_diagonalisation, & ne_in_cell, min_layer, flag_basis_set, PAOs use ion_electrostatic, only: ewald, screened_ion_interaction @@ -1151,11 +1154,11 @@ subroutine initial_H(start, start_L, find_chdens, fixed_potential, & ! Local variables type(cq_timer) :: backtrace_timer integer :: backtrace_level - logical :: reset_L, record, rebuild_KE_NL + logical :: reset_L, record, rebuild_KE_NL, flag_orig_DFTU integer :: nfile, symm real(double) :: electrons_tot real(double), dimension(nspin) :: electrons, energy_tmp - integer :: spin_SF + integer :: spin, spin_SF ! 2024.05.20 nakata DFT+U !H_trans is not prepared. If we need to symmetrise K, we need H_trans integer :: H_trans = 1 @@ -1179,7 +1182,9 @@ subroutine initial_H(start, start_L, find_chdens, fixed_potential, & !2020Jan07 tsuyoshi !index_MatrixFile is read from Conquest_input (default is 0) - MDinit_step = 0 + MDinit_step = 0 + flag_orig_DFTU = flag_DFTplusU + flag_DFTplusU = .false. if (flag_MDcontinue.or. & restart_DM.or. & @@ -1404,9 +1409,10 @@ subroutine initial_H(start, start_L, find_chdens, fixed_potential, & !!$ !!$ !!$ + flag_DFTplusU = flag_orig_DFTU ! Do we want to just test the forces ? if (flag_test_forces) then - call new_SC_potl(record, sc_tolerance, reset_L, & + call new_SC_potl(.false., sc_tolerance, reset_L, & fixed_potential, vary_mu, n_L_iterations, & L_tolerance, total_energy, backtrace_level) call test_forces(fixed_potential, vary_mu, n_L_iterations, & diff --git a/src/minimise.f90 b/src/minimise.f90 index aaaa613d0..d119869c6 100644 --- a/src/minimise.f90 +++ b/src/minimise.f90 @@ -154,7 +154,8 @@ subroutine get_E_and_F(fixed_potential, vary_mu, total_energy, & flag_multisite, iprint_minE, & io_lun, flag_out_wf, wf_self_con, flag_write_projected_DOS, & flag_diagonalisation, nspin, flag_LFD, min_layer, & - flag_DM_converged, write_ase, flag_calc_pol, flag_Becke_weights + flag_DM_converged, write_ase, flag_calc_pol, flag_Becke_weights, & + flag_DFTplusU use energy, only: get_energy, xc_energy, final_energy use GenComms, only: cq_abort, inode, ionode, cq_warn use blip_minimisation, only: vary_support, dE_blip @@ -167,7 +168,7 @@ subroutine get_E_and_F(fixed_potential, vary_mu, total_energy, & use units use io_module, only: return_prefix use DiagModule, only: nkp - use H_matrix_module, only: flag_write_locps, locps_output, get_H_matrix + use H_matrix_module, only: flag_write_locps, locps_output, get_H_matrix, get_occ_matrix use maxima_module, only: maxngrid use polarisation, only: get_polarisation @@ -369,6 +370,8 @@ subroutine get_E_and_F(fixed_potential, vary_mu, total_energy, & end if end if + ! Get occupation matrix for output density matrix + if(flag_DFTplusU) call get_occ_matrix !****lat<$ call final_energy(nkp,backtrace_level) !****lat>$ diff --git a/src/mult_module.f90 b/src/mult_module.f90 index e0e32d2cf..bfe70418b 100644 --- a/src/mult_module.f90 +++ b/src/mult_module.f90 @@ -156,10 +156,12 @@ module mult_module integer :: sHs_sHa_sCa ! 32, type 2 , H(sf ,sf ) * H(sf ,atomf) = C(sf ,atomf) integer :: aLa_aSa_aLSa ! 33, type 1, for LFD , L(atomf,atomf) * S(atomf,atomf) = Local S(atomf,atomf) integer :: aLa_aHa_aLHa ! 34, type 1, for LFD , L(atomf,atomf) * H(atomf,atomf) = Local H(atomf,atomf) - integer :: aNA_NAa_aHa ! type 1 for building H: H(atomf, napf) * H(napf, atomf) = H(atomf, atomf) - integer :: aHa_aNA_aNA ! type 2 for gradients: aHa_NA_NA + integer :: aNA_NAa_aHa ! type 1 for building H: H(atomf, napf) * H(napf, atomf) = H(atomf, atomf) + integer :: aHa_aNA_aNA ! type 2 for gradients: aHa_NA_NA +!!! DFT+U + integer :: S_S_S ! 37 type1 , S_K_S or S_S_S - integer(integ), parameter :: mx_mults = 36 + integer(integ), parameter :: mx_mults = 37 type(matrix_mult) :: mult(mx_mults) @@ -176,15 +178,17 @@ module mult_module integer :: SFcoeff_trans ! 10 integer :: aNA_trans ! 11 integer :: aNAa_trans ! 12 + integer :: aSa_trans ! 13 !!! 2024.05.20 nakata DFT+U - integer(integ), parameter :: mx_trans = 12 + integer(integ), parameter :: mx_trans = 13 !!! DFT+U type(pair_data), allocatable, dimension(:,:) :: pairs integer, dimension(:), pointer :: Spairind, Lpairind, Tpairind, & APpairind, LSpairind, LHpairind, & LSLpairind, & aSs_pairind, aHs_pairind, SFcoeff_pairind, & - aNApairind, aNAapairind + aNApairind, aNAapairind, & ! 2024.05.20 nakata DFT+U + aSa_pairind type(matrix_trans), dimension(mx_matrices), target :: ltrans type(trans_remote) :: gtrans(mx_trans) @@ -200,14 +204,16 @@ module mult_module ! spin dependent matrices integer, allocatable, dimension(:), public :: & matH, matL, matLS, matSL, matK, matphi, matM12, matM4, matU, & - matUT, matX, matSX + matUT, matX, matSX, & + matHplusU ! spin independent atomf-based matrices integer, public :: & matSatomf, matKEatomf, matNLatomf, matNAatomf ! spin dependent atomf-based matrices integer, allocatable, dimension(:), public :: & matHatomf, matKatomf, matXatomf, & - matSFcoeff, matSFcoeff_tran, matdSFcoeff, matdSFcoeff_e + matSFcoeff, matSFcoeff_tran, matdSFcoeff, matdSFcoeff_e, & + matHplusUatomf ! matrices related to XLBOMD (for DMM, at present) integer, allocatable, dimension(:), public :: matXL, matXLvel ! (nspin) @@ -280,7 +286,7 @@ subroutine immi(parts, prim, gcs, myid, partial) use maxima_module, only: maxpartsproc, maxnabaprocs use GenComms, only: my_barrier, cq_abort use matrix_comms_module, only: find_neighbour_procs - use global_module, only: area_matrices, mx_temp_matrices, flag_LFD + use global_module, only: area_matrices, mx_temp_matrices, flag_LFD, flag_DFTplusU ! 2024.05.20 nakata DFT+U use memory_module, only: reg_alloc_mem, type_int use pseudopotential_common, ONLY: flag_neutral_atom_projector @@ -347,20 +353,29 @@ subroutine immi(parts, prim, gcs, myid, partial) aLa_aHa_aLHa = 34 aNA_NAa_aHa = 35 aHa_aNA_aNA = 36 +!!! DFT+U + S_S_S = 37 else aNA_NAa_aHa = 33 aHa_aNA_aNA = 34 +!!! DFT+U + S_S_S = 35 endif aSs_trans = 8 aHs_trans = 9 SFcoeff_trans = 10 aNA_trans = 11 aNAa_trans = 12 + aSa_trans = 13 else aNA_NAa_aHa = 23 aHa_aNA_aNA = 24 +!!! DFT+U + S_S_S = 25 aNA_trans = 8 aNAa_trans = S_trans +!!! DFT+U + aSa_trans = S_trans endif mat%sf1_type = sf @@ -566,6 +581,16 @@ subroutine immi(parts, prim, gcs, myid, partial) !aNAapairind = Spairind aNAa_trans = S_trans end if +!!! DFT+U + if (flag_DFTplusU) then + if (atomf.ne.sf) then + call trans_ini(parts, prim, gcs, mat(1:prim%groups_on_node,aSa_range), & + myid-1, halo(aSa_range), halo(aSa_range), ltrans(aSa_range), & + gtrans(aSa_trans), pairs(:,aSa_trans), aSa_pairind) + else + aSa_trans = S_trans + endif + endif ! Now initialise the matrix multiplications ! Somewhere, we need to set mult_type 1/2 - probably here ! @@ -1102,9 +1127,46 @@ subroutine immi(parts, prim, gcs, myid, partial) mult(aHa_aNA_aNA)%gcs => gcs call mult_ini(mult(aHa_aNA_aNA), NAamatind, myid-1, prim%n_prim, parts) end if - !end if - ! call stop_timer(tmr_std_matrices) - +!!! DFT+U + if (flag_DFTplusU) then + ra = rcut(aSa_range) + rc = rcut(aSa_range) + if (rc >= ra) then + mult(S_S_S)%mult_type = 1 + mult(S_S_S)%amat => mat(1:prim%groups_on_node,aSa_range) + mult(S_S_S)%bmat => mat(1:prim%groups_on_node,aSa_range) + mult(S_S_S)%cmat => mat(1:prim%groups_on_node,aSa_range) + mult(S_S_S)%ahalo => halo(aSa_range) + mult(S_S_S)%chalo => halo(aSa_range) + mult(S_S_S)%ltrans => ltrans(aSa_range) + !mult(S_S_S)%bindex => aHa_matind + mult(S_S_S)%parts => parts + mult(S_S_S)%prim => prim + mult(S_S_S)%gcs => gcs + if (atomf.ne.sf) then + call mult_ini(mult(S_S_S), aSa_matind, myid-1, prim%n_prim, parts) + else + call mult_ini(mult(S_S_S), Smatind, myid-1, prim%n_prim, parts) + end if + else + mult(S_S_S)%mult_type = 2 + mult(S_S_S)%amat => mat(1:prim%groups_on_node,aSa_range) + mult(S_S_S)%bmat => mat(1:prim%groups_on_node,aSa_range) + mult(S_S_S)%cmat => mat(1:prim%groups_on_node,aSa_range) + mult(S_S_S)%ahalo => halo(aSa_range) + mult(S_S_S)%chalo => halo(aSa_range) + mult(S_S_S)%ltrans => ltrans(aSa_range) + !mult(S_S_S)%bindex => aHa_matind + mult(S_S_S)%parts => parts + mult(S_S_S)%prim => prim + mult(S_S_S)%gcs => gcs + if (atomf.ne.sf) then + call mult_ini(mult(S_S_S), aSa_matind, myid-1, prim%n_prim, parts) + else + call mult_ini(mult(S_S_S), Smatind, myid-1, prim%n_prim, parts) + end if + endif + endif ! DFT+U return end subroutine immi !!*** @@ -1149,7 +1211,7 @@ end subroutine immi subroutine fmmi(prim) use basic_types - use global_module, only: iprint_mat, flag_LFD + use global_module, only: iprint_mat, flag_LFD, flag_DFTplusU ! 2024.05.20 nakata DFT+U use matrix_module, only: deallocate_comms_data use matrix_data use maxima_module, only: maxnabaprocs @@ -1315,6 +1377,15 @@ subroutine fmmi(prim) mult(aHa_aNA_aNA)%bindex,mult(aHa_aNA_aNA)%parts,mult(aHa_aNA_aNA)%prim, & mult(aHa_aNA_aNA)%gcs) end if +!!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) then + nullify(mult(S_S_S)%amat,mult(S_S_S)%bmat,mult(S_S_S)%cmat, & + mult(S_S_S)%ahalo,mult(S_S_S)%chalo,mult(S_S_S)%ltrans, & + mult(S_S_S)%bindex,mult(S_S_S)%parts,mult(S_S_S)%prim, & + mult(S_S_S)%gcs) + if(atomf.ne.sf) deallocate(aSa_pairind) + endif +!!! nakata DFT+U end ! Comms call deallocate_comms_data(mult(aHa_AP_AP)%comms) call deallocate_comms_data(mult(L_S_LS)%comms) @@ -1357,6 +1428,11 @@ subroutine fmmi(prim) call deallocate_comms_data(mult(aNA_NAa_aHa)%comms) call deallocate_comms_data(mult(aHa_aNA_aNA)%comms) end if +!!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) then + call deallocate_comms_data(mult(S_S_S)%comms) + endif +!!! nakata DFT+U end do i=1,mx_trans do j = 1,gtrans(i)%n_rem_node!maxnabaprocs+1 !if(associated(pairs(j,i)%submat)) deallocate(pairs(j,i)%submat) @@ -1371,6 +1447,11 @@ subroutine fmmi(prim) deallocate(aNApairind) if(atomf.ne.sf) deallocate(aNAapairind) end if +!!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) then + if(atomf.ne.sf) deallocate(aSa_pairind) + endif +!!! nakata DFT+U end call dissociate_matrices ! Matrices call end_ops(prim,Srange,Smatind,S_trans) @@ -1393,7 +1474,11 @@ subroutine fmmi(prim) call end_ops(prim,SXrange,SXmatind) call end_ops(prim,Xrange,Xmatind) if (atomf.ne.sf) then - call end_ops(prim,aSa_range,aSa_matind) + if(flag_DFTplusU) then + call end_ops(prim,aSa_range,aSa_matind,aSa_trans) + else + call end_ops(prim,aSa_range,aSa_matind) + end if call end_ops(prim,aHa_range,aHa_matind) call end_ops(prim,STr_range,STr_matind) call end_ops(prim,HTr_range,HTr_matind) @@ -2048,6 +2133,8 @@ end subroutine end_ops !! Associating NA-projector matrices !! 2018/11/13 17:30 nakata !! Changed matS, matT, matTtran, matKE, matNL and matNA to be spin_SF dependent + !! 2024/05/20 20:00 nakata + !! Added lines for DFT+U !! 2024/09/11 14:00 lionel !! set trans_index(matX(spin) ) = S_trans !! SOURCE @@ -2060,7 +2147,7 @@ subroutine associate_matrices Xrange, SXrange, aSa_range, aHa_range, & SFcoeff_range, SFcoeffTr_range, & mat, aNArange, NAarange - use global_module, only: area_matrices, iprint_mat, nspin, nspin_SF + use global_module, only: area_matrices, iprint_mat, nspin, nspin_SF, flag_DFTplusU ! 2024.05.20 nakata DFT+U use memory_module, only: reg_alloc_mem, reg_dealloc_mem, type_dbl use GenComms, only: inode, ionode !%%! use matrix_data, only: data_S, data_H, data_L, data_T, data_Ttran, & @@ -2078,12 +2165,14 @@ subroutine associate_matrices if (.not. allocated_tags) then allocate(matH(nspin), matL(nspin), matLS(nspin), matSL(nspin), & matK(nspin), matphi(nspin), matM12(nspin), matM4(nspin), & - matU(nspin), matUT(nspin), matX(nspin), matSX(nspin), STAT=stat) + matU(nspin), matUT(nspin), matX(nspin), matSX(nspin), & + STAT=stat) ! 2024.05.20 nakata DFT+U if (stat /= 0) & call cq_abort('associate_matrices: failed to allocate spin & &depdendent matrix tags', nspin, stat) ! For atomf-based calculations - allocate(matHatomf(nspin), matKatomf(nspin), matXatomf(nspin), STAT=stat) + allocate(matHatomf(nspin), matKatomf(nspin), matXatomf(nspin), & + matHplusUatomf(nspin), STAT=stat) ! 2024.05.20 nakata DFT+U if (stat /= 0) & call cq_abort('associate_matrices: failed to allocate spin & &depdendent ATOMF matrix tags', nspin, stat) @@ -2206,6 +2295,17 @@ subroutine associate_matrices matNAatomf = current_matrix end if end if +!!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) then + matHplusUatomf(1) = current_matrix + 1 + current_matrix = current_matrix + 1 + if (nspin == 2) then + matHplusUatomf(2) = current_matrix + 1 + current_matrix = current_matrix + 1 + endif + !endif + endif +!!! nakata DFT+U end !%%!! Now associate pointers with correct arrays !%%! mat_p(matS )%matrix => data_S @@ -2277,6 +2377,14 @@ subroutine associate_matrices mat_p(matNAatomf )%sf1_type = atomf end if end if +!!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) then + do spin = 1, nspin + mat_p(matHplusUatomf(spin))%sf1_type = atomf + enddo + endif +!!! nakata DFT+U end + ! Type for f2 mat_p(matAP )%sf2_type = nlpf mat_p(matPA )%sf2_type = atomf @@ -2327,6 +2435,13 @@ subroutine associate_matrices mat_p(matNAatomf )%sf2_type = atomf end if end if +!!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) then + do spin = 1, nspin + mat_p(matHplusUatomf(spin))%sf2_type = atomf + enddo + endif +!!! nakata DFT+U end ! Set up index translation for ranges matrix_index(matAP ) = APrange matrix_index(matPA ) = PArange @@ -2377,6 +2492,13 @@ subroutine associate_matrices matrix_index(matNAatomf) = aHa_range end if end if +!!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) then + do spin = 1, nspin + matrix_index(matHplusUatomf(spin)) = aHa_range + enddo + endif +!!! nakata DFT+U end ! Real lengths ! Length !%%! mat_p(matS )%length = nsf*nsf*mx_at_prim*mx_snab @@ -2480,6 +2602,13 @@ subroutine associate_matrices trans_index(matNAatomf) = aNAa_trans end if end if +!!! 2024.05.20 nakata DFT+U + if (flag_DFTplusU) then + do spin = 1, nspin + trans_index(matHplusUatomf(spin)) = 0 + enddo + endif +!!! nakata DFT+U end return end subroutine associate_matrices diff --git a/src/test_force_module.f90 b/src/test_force_module.f90 index 25f3d4c9c..564d9ff75 100644 --- a/src/test_force_module.f90 +++ b/src/test_force_module.f90 @@ -115,7 +115,7 @@ subroutine test_forces(fixed_potential, vary_mu, n_L_iterations, & id_glob_inv, flag_perform_cDFT, & flag_self_consistent, & ni_in_cell, & - nspin, spin_factor, flag_pcc_global + nspin, spin_factor, flag_pcc_global, flag_DFTplusU use GenComms, only: myid, inode, ionode, cq_abort use energy, only: get_energy use pseudopotential_common, only: core_correction, pseudopotential @@ -416,6 +416,31 @@ subroutine test_forces(fixed_potential, vary_mu, n_L_iterations, & end if end if end if + ! DFT+U + if (flag_test_all_forces .or. flag_which_force == 11) then + if (flag_DFTplusU) then + if (inode == ionode) & + write(io_lun,*) '*** DFT+U ***' + call test_DFTplusU + if (flag_test_all_forces) then + call update_H(fixed_potential) + if (flag_self_consistent) then + ! Vary only DM and charge density + reset_L = .true. + call new_SC_potl(.true., tolerance, reset_L, & + fixed_potential, vary_mu, & + n_L_iterations, L_tolerance, & + total_energy) + else ! Ab initio TB: vary only DM + call get_H_matrix(.true., fixed_potential, electrons, & + density, maxngrid) + call FindMinDM(n_L_iterations, vary_mu, L_tolerance, & + reset_L, .false.) + call get_energy(total_energy) + end if + end if + end if + end if deallocate(HF_force, STAT=stat) if (stat /= 0) call cq_abort("test_forces: Error dealloc mem") @@ -2594,6 +2619,151 @@ subroutine test_PCC(fixed_potential, vary_mu, n_L_iterations, & end subroutine test_PCC !!*** + !!****f* test_force_module/test_DFTplusU * + !! + !! NAME + !! test_DFTplusU + !! USAGE + !! + !! PURPOSE + !! Tests the DFT+U force + !! + !! We fix K, update S, rebuild the +U part of + !! the Hamiltonian and the forces + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! D.R.Bowler + !! CREATION DATE + !! 2025/08/12 13:42 dave + !! MODIFICATION HISTORY + !! + !! SOURCE + !! + subroutine test_DFTplusU + + use datatypes + use numbers, ONLY: zero + use move_atoms, only: primary_update, & + cover_update, & + update_atom_coord + use group_module, only: parts + use cover_module, only: BCS_parts, DCS_parts, ion_ion_CS + use primary_module, only: bundle + use global_module, only: iprint_MD, x_atom_cell, & + y_atom_cell, z_atom_cell, & + id_glob_inv, ni_in_cell + use energy, only: get_energy, plusU_energy + use force_module, only: get_DFT_plus_U_force + use GenComms, only: myid, inode, ionode, cq_abort + use H_matrix_module, only: get_plusU_matrix, get_H_matrix + use S_matrix_module, only: get_S_matrix + use memory_module, only: reg_alloc_mem, reg_dealloc_mem, type_dbl + + implicit none + + ! Passed variables + + ! Local variables + integer :: stat + real(double) :: E0, F0, E1, F1, analytic_force, numerical_force, total_energy + real(double), dimension(:,:), allocatable :: DFTplusU_force + + allocate(DFTplusU_force(3,ni_in_cell), STAT=stat) + if (stat /= 0) & + call cq_abort("test_DFTplusU: Error alloc mem: ", ni_in_cell) + call reg_alloc_mem(area_moveatoms, 3*ni_in_cell, type_dbl) + + ! Find force + call get_plusU_matrix(.true.) + call get_energy(total_energy) + DFTplusU_force = zero + call get_DFT_plus_U_force(DFTplusU_force, ni_in_cell) + ! Store local energy + E0 = plusU_energy + ! Find out direction and atom for displacement + if (inode == ionode) & + write (io_lun,fmt='(2x,"Moving atom ",i5," in direction ",& + &i2," by ",f10.6," bohr")')& + TF_atom_moved, TF_direction,TF_delta + F0 = DFTplusU_force(TF_direction,TF_atom_moved) + if (inode == ionode) & + write (io_lun,fmt='(2x,"Initial energy: ",f20.12,/,2x,& + &"Initial DFT+U force : ",f20.12)') E0, F0 + ! Move the specified atom + if (TF_direction == 1) then + x_atom_cell(id_glob_inv(TF_atom_moved)) = & + x_atom_cell(id_glob_inv(TF_atom_moved)) + TF_delta + else if (TF_direction == 2) then + y_atom_cell(id_glob_inv(TF_atom_moved)) = & + y_atom_cell(id_glob_inv(TF_atom_moved)) + TF_delta + else if (TF_direction == 3) then + z_atom_cell(id_glob_inv(TF_atom_moved)) = & + z_atom_cell(id_glob_inv(TF_atom_moved)) + TF_delta + end if + call update_atom_coord + ! Update positions and indices + call primary_update(x_atom_cell, y_atom_cell, z_atom_cell, bundle,& + parts, myid) + call cover_update(x_atom_cell, y_atom_cell, z_atom_cell, & + BCS_parts, parts) + call cover_update(x_atom_cell, y_atom_cell, z_atom_cell, & + DCS_parts, parts) + call cover_update(x_atom_cell, y_atom_cell, z_atom_cell, ion_ion_CS, parts) + ! Note that we've held K fixed but rebuild S (which is what +U depends on) + call get_S_matrix(inode, ionode) + call get_plusU_matrix(.true.) + call get_energy(total_energy) + ! Find force + DFTplusU_force = zero + call get_DFT_plus_U_force(DFTplusU_force, ni_in_cell) + E1 = plusU_energy + F1 = DFTplusU_force(TF_direction,TF_atom_moved) + if (inode == ionode) & + write(io_lun,fmt='(2x,"Final energy: ",f20.12,/,2x,& + &"Final DFT+U force: ",f20.12)') E1, F1 + numerical_force = -(E1 - E0) / TF_delta + analytic_force = 0.5_double * (F1 + F0) + if (inode == ionode) & + write (io_lun,fmt='(2x,"Numerical Force: ",f20.12,/,2x,& + &"Analytic Force : ",f20.12)') & + numerical_force, analytic_force + if (inode == ionode) & + write (io_lun,fmt='(2x,"Force error: ",e20.12)') & + numerical_force - analytic_force + ! Move the specified atom back + if (TF_direction == 1) then + x_atom_cell(id_glob_inv(TF_atom_moved)) = & + x_atom_cell(id_glob_inv(TF_atom_moved)) - TF_delta + else if (TF_direction == 2) then + y_atom_cell(id_glob_inv(TF_atom_moved)) = & + y_atom_cell(id_glob_inv(TF_atom_moved)) - TF_delta + else if (TF_direction == 3) then + z_atom_cell(id_glob_inv(TF_atom_moved)) = & + z_atom_cell(id_glob_inv(TF_atom_moved)) - TF_delta + end if + call update_atom_coord + ! Update positions and indices + call primary_update(x_atom_cell, y_atom_cell, z_atom_cell, bundle,& + parts, myid) + call cover_update(x_atom_cell, y_atom_cell, z_atom_cell, & + BCS_parts, parts) + call cover_update(x_atom_cell, y_atom_cell, z_atom_cell, & + DCS_parts, parts) + call cover_update(x_atom_cell, y_atom_cell, z_atom_cell, ion_ion_CS, parts) + + deallocate(DFTplusU_force, STAT=stat) + if (stat /= 0) call cq_abort("test_PhiPulay_local: Error dealloc mem") + call reg_dealloc_mem(area_moveatoms, 3*ni_in_cell, type_dbl) + + return + end subroutine test_DFTplusU + !!*** + + !!****f* test_force_module/test_cdft * !! !! NAME diff --git a/testsuite/test_009_DFT_plus_U/Conquest_input b/testsuite/test_009_DFT_plus_U/Conquest_input new file mode 100644 index 000000000..1ea83b768 --- /dev/null +++ b/testsuite/test_009_DFT_plus_U/Conquest_input @@ -0,0 +1,38 @@ +minE.SCTolerance 1e-6 +IO.AtomChargeOutput T +AtomMove.TypeOfRun static +minE.SelfConsistent T +IO.Coordinates bccFe.in +IO.Iprint 1 +Grid.GridCutoff 100 +Diag.MPMesh T +Diag.GammaCentred T +Diag.MPMeshX 3 +Diag.MPMeshY 3 +Diag.MPMeshZ 3 +Diag.SmearingType 1 +Diag.MPOrder 5 +Diag.kT 0.010 + +SC.KerkerPreCondition T +SC.LinearMixingFactor 0.6 +SC.MaxIters 300 +Spin.SpinPolarised T +Spin.FixSpin F + +DM.DFTplusU T + +# Spec, n, l, zeta, U +%block DFTplusU +1 3 2 1 0.0772 +%endblock + +General.NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 28.086 Fe +%endblock + +%block Fe +Atom.SpinNeUp 9 +Atom.SpinNeDn 7 +%endblock diff --git a/testsuite/test_009_DFT_plus_U/Conquest_out.ref b/testsuite/test_009_DFT_plus_U/Conquest_out.ref new file mode 100644 index 000000000..06ff1b40a --- /dev/null +++ b/testsuite/test_009_DFT_plus_U/Conquest_out.ref @@ -0,0 +1,610 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 5.3650 a0 x 5.3650 a0 x 5.3650 a0 + + Simulation cell volume: 154.4220 a0**3 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 0.0268 0.0000 0.0000 1 + 2 2.6825 2.6825 2.6825 1 + + Monkhorst-Pack mesh: 3 x 3 x 3 gamma-centred + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 8.62850983 + + This job was run on 2026/06/17 at 13:52 +0100 + Code was compiled on 2026/06/17 at 13:51 +0100 + Version comment: Git Branch: f-DFT-plus-U; tag, hash: v1.5-22-g3e7fc96e + + Job title: + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Spin-polarised electrons; population difference free + Solving for the K matrix using diagonalisation + Using order 5 Methfessel-Paxton smearing + + Integration grid size: 32 x 32 x 32 + + Integration grid spacing: 0.168 a0 x 0.168 a0 x 0.168 a0 + + Number of species: 1 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 28.086 16.000 8.886 19 Fe | + -------------------------------------------------------- + SCF tolerance: 0.00000100 + SCF iterations: 300 + + The calculation will be performed on 1 process + + The calculation will be performed on 1 thread + + Using the default matrix multiplication kernel + DFT+U calculation will be performed + + Number of DFT-U projectors: 1 + --------------------------------- + | species n l zeta U (Ha) | + --------------------------------- + | 1 Fe 3 2 1 0.077 | + --------------------------------- + + The functional used will be GGA PBE96 + + set_atom_dens: In set_atomic_density, electrons (spin=1): 18.000000000000 + set_atom_dens: In set_atomic_density, electrons (spin=2): 14.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.600 A_dn = 0.600 + PulayMixSC: Spin populations are to be relaxed. + PulayMixSC: with Kerker preconditioning, q0 = 0.100 + Harris-Foulkes Energy : -250.660746678002226 Ha + Free Energy (E-TS) : -250.660769371128538 Ha + PulayMixSC: Pulay iteration 1 residual: 0.70128E-02 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.880 -0.000 0.000 -0.000 0.000 0.562 -0.000 -0.000 0.000 0.000 + -0.000 0.880 0.000 -0.000 -0.000 -0.000 0.562 -0.000 0.000 -0.000 + 0.000 -0.000 0.957 0.000 -0.000 -0.000 -0.000 0.408 0.000 -0.000 + -0.000 -0.000 0.000 0.880 0.000 0.000 0.000 0.000 0.562 -0.000 + 0.000 -0.000 -0.000 0.000 0.957 0.000 -0.000 -0.000 -0.000 0.408 + Atom: 2 Spin 1 Spin 2 + 0.880 0.000 -0.000 0.000 0.000 0.562 -0.000 0.000 0.000 0.000 + 0.000 0.880 0.000 -0.000 -0.000 -0.000 0.562 -0.000 0.000 0.000 + -0.000 0.000 0.957 -0.000 0.000 0.000 -0.000 0.408 0.000 -0.000 + 0.000 -0.000 -0.000 0.880 0.000 0.000 0.000 0.000 0.562 -0.000 + -0.000 -0.000 0.000 0.000 0.957 0.000 0.000 -0.000 -0.000 0.408 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.125135445492084 Ha + Harris-Foulkes Energy : -250.548886617246865 Ha + Free Energy (E-TS) : -250.549293714231879 Ha + PulayMixSC: Pulay iteration 2 residual: 0.51943E-02 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.927 0.000 0.000 -0.000 0.000 0.567 0.000 -0.000 -0.000 0.000 + 0.000 0.927 -0.000 0.000 0.000 0.000 0.568 -0.000 -0.000 -0.000 + 0.000 -0.000 0.980 0.000 -0.000 -0.000 -0.000 0.369 0.000 0.000 + -0.000 0.000 0.000 0.927 0.000 -0.000 -0.000 0.000 0.567 -0.000 + 0.000 0.000 -0.000 0.000 0.980 0.000 -0.000 0.000 -0.000 0.369 + Atom: 2 Spin 1 Spin 2 + 0.927 0.000 -0.000 -0.000 -0.000 0.567 0.000 -0.000 -0.000 0.000 + 0.000 0.927 0.000 -0.000 -0.000 0.000 0.568 -0.000 -0.000 0.000 + -0.000 0.000 0.980 -0.000 0.000 -0.000 -0.000 0.369 0.000 -0.000 + -0.000 -0.000 -0.000 0.927 -0.000 -0.000 -0.000 0.000 0.567 0.000 + -0.000 -0.000 0.000 -0.000 0.980 0.000 0.000 -0.000 0.000 0.369 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.111595724476780 Ha + Harris-Foulkes Energy : -250.551012991120501 Ha + Free Energy (E-TS) : -250.551429121238272 Ha + PulayMixSC: Pulay iteration 3 residual: 0.37267E-02 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.940 -0.000 0.000 0.000 0.000 0.539 0.000 -0.000 -0.000 0.000 + -0.000 0.940 -0.000 0.000 0.000 0.000 0.541 -0.000 -0.000 0.000 + 0.000 -0.000 0.976 -0.000 -0.000 -0.000 -0.000 0.351 -0.000 0.000 + 0.000 0.000 -0.000 0.940 -0.000 -0.000 -0.000 -0.000 0.539 -0.000 + 0.000 0.000 -0.000 -0.000 0.976 0.000 0.000 0.000 -0.000 0.351 + Atom: 2 Spin 1 Spin 2 + 0.940 -0.000 0.000 0.000 -0.000 0.538 0.000 -0.000 -0.000 0.000 + -0.000 0.940 -0.000 0.000 0.000 0.000 0.541 -0.000 0.000 0.000 + 0.000 -0.000 0.976 0.000 0.000 -0.000 -0.000 0.351 0.000 0.000 + 0.000 0.000 0.000 0.940 0.000 -0.000 0.000 0.000 0.538 0.000 + -0.000 0.000 0.000 0.000 0.976 0.000 0.000 0.000 0.000 0.351 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.109374532669696 Ha + Harris-Foulkes Energy : -250.559853062431500 Ha + Free Energy (E-TS) : -250.559787891013599 Ha + PulayMixSC: Pulay iteration 4 residual: 0.29756E-02 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.970 -0.000 -0.000 0.000 0.000 0.504 0.000 -0.000 -0.000 0.000 + -0.000 0.970 0.000 0.000 0.000 0.000 0.507 -0.000 -0.000 0.000 + -0.000 0.000 0.979 -0.000 -0.000 -0.000 -0.000 0.345 -0.000 0.000 + 0.000 0.000 -0.000 0.970 -0.000 -0.000 -0.000 -0.000 0.504 -0.000 + 0.000 0.000 -0.000 -0.000 0.979 0.000 0.000 0.000 -0.000 0.345 + Atom: 2 Spin 1 Spin 2 + 0.970 0.000 -0.000 0.000 -0.000 0.506 0.000 0.000 -0.000 0.000 + 0.000 0.970 -0.000 0.000 -0.000 0.000 0.510 -0.000 -0.000 0.000 + -0.000 -0.000 0.980 -0.000 -0.000 0.000 -0.000 0.348 0.000 0.000 + 0.000 0.000 -0.000 0.970 0.000 -0.000 -0.000 0.000 0.506 0.000 + -0.000 -0.000 -0.000 0.000 0.980 0.000 0.000 0.000 0.000 0.348 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.102785260393017 Ha + Harris-Foulkes Energy : -250.564432238296661 Ha + Free Energy (E-TS) : -250.564595155875196 Ha + PulayMixSC: Pulay iteration 5 residual: 0.17580E-02 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.975 -0.000 0.000 -0.000 0.000 0.515 -0.000 0.000 -0.000 0.000 + -0.000 0.975 0.000 -0.000 0.000 -0.000 0.521 0.000 -0.000 0.000 + -0.000 0.000 0.983 0.000 -0.000 0.000 0.000 0.371 0.000 0.000 + -0.000 -0.000 0.000 0.975 0.000 -0.000 -0.000 0.000 0.515 -0.000 + 0.000 0.000 -0.000 0.000 0.983 0.000 0.000 0.000 -0.000 0.371 + Atom: 2 Spin 1 Spin 2 + 0.972 0.000 -0.000 0.000 -0.000 0.473 0.000 -0.000 -0.000 0.000 + 0.000 0.972 -0.000 0.000 -0.000 0.000 0.477 -0.000 -0.000 0.000 + -0.000 -0.000 0.979 -0.000 -0.000 -0.000 -0.000 0.328 0.000 -0.000 + 0.000 0.000 -0.000 0.972 0.000 -0.000 -0.000 0.000 0.473 0.000 + -0.000 -0.000 -0.000 0.000 0.979 0.000 0.000 -0.000 0.000 0.328 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101644231338846 Ha + Harris-Foulkes Energy : -250.566197624606986 Ha + Free Energy (E-TS) : -250.566324669847376 Ha + PulayMixSC: Pulay iteration 6 residual: 0.24475E-02 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.970 -0.000 0.000 -0.000 0.000 0.456 0.000 0.000 -0.000 0.000 + -0.000 0.970 -0.000 0.000 0.000 0.000 0.461 -0.000 -0.000 0.000 + 0.000 -0.000 0.977 -0.000 -0.000 0.000 -0.000 0.313 0.000 0.000 + -0.000 0.000 -0.000 0.970 0.000 -0.000 -0.000 0.000 0.456 0.000 + 0.000 0.000 -0.000 0.000 0.977 0.000 0.000 0.000 0.000 0.313 + Atom: 2 Spin 1 Spin 2 + 0.977 0.000 -0.000 0.000 0.000 0.528 0.000 -0.000 -0.000 0.000 + -0.000 0.977 -0.000 -0.000 0.000 0.000 0.536 -0.000 -0.000 0.000 + -0.000 -0.000 0.985 0.000 -0.000 -0.000 -0.000 0.383 0.000 0.000 + 0.000 -0.000 0.000 0.977 0.000 -0.000 -0.000 0.000 0.528 0.000 + 0.000 0.000 -0.000 0.000 0.985 0.000 0.000 0.000 0.000 0.383 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101264638876763 Ha + Harris-Foulkes Energy : -250.564186792639561 Ha + Free Energy (E-TS) : -250.564284573001856 Ha + PulayMixSC: Pulay iteration 7 residual: 0.74102E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 -0.000 -0.000 0.000 0.480 0.000 0.000 -0.000 0.000 + -0.000 0.974 0.000 0.000 0.000 0.000 0.488 0.000 0.000 0.000 + -0.000 0.000 0.981 0.000 -0.000 0.000 0.000 0.331 -0.000 0.000 + -0.000 0.000 0.000 0.974 0.000 -0.000 0.000 -0.000 0.480 0.000 + 0.000 0.000 -0.000 0.000 0.981 0.000 0.000 0.000 0.000 0.331 + Atom: 2 Spin 1 Spin 2 + 0.974 -0.000 0.000 0.000 -0.000 0.504 0.000 -0.000 -0.000 0.000 + -0.000 0.973 0.000 -0.000 0.000 0.000 0.514 -0.000 -0.000 0.000 + 0.000 0.000 0.981 0.000 -0.000 -0.000 -0.000 0.359 0.000 0.000 + 0.000 -0.000 0.000 0.974 -0.000 -0.000 -0.000 0.000 0.504 0.000 + -0.000 0.000 -0.000 -0.000 0.981 0.000 0.000 0.000 0.000 0.359 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101513793895217 Ha + Harris-Foulkes Energy : -250.564487885947869 Ha + Free Energy (E-TS) : -250.564587123774857 Ha + PulayMixSC: Pulay iteration 8 residual: 0.13604E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 -0.000 -0.000 0.000 0.492 -0.000 0.000 -0.000 0.000 + 0.000 0.974 0.000 0.000 -0.000 -0.000 0.503 -0.000 0.000 0.000 + -0.000 0.000 0.982 -0.000 -0.000 0.000 -0.000 0.342 -0.000 0.000 + -0.000 0.000 0.000 0.974 0.000 -0.000 0.000 -0.000 0.492 -0.000 + 0.000 -0.000 -0.000 0.000 0.982 0.000 0.000 0.000 -0.000 0.342 + Atom: 2 Spin 1 Spin 2 + 0.973 -0.000 0.000 0.000 0.000 0.492 -0.000 -0.000 -0.000 0.000 + -0.000 0.973 0.000 -0.000 0.000 -0.000 0.504 -0.000 -0.000 0.000 + 0.000 0.000 0.981 0.000 -0.000 -0.000 -0.000 0.346 0.000 -0.000 + 0.000 -0.000 0.000 0.973 -0.000 -0.000 -0.000 0.000 0.492 0.000 + 0.000 0.000 -0.000 -0.000 0.981 0.000 0.000 -0.000 0.000 0.346 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101538879614273 Ha + Harris-Foulkes Energy : -250.564550586191814 Ha + Free Energy (E-TS) : -250.564658989442449 Ha + PulayMixSC: Pulay iteration 9 residual: 0.25808E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 -0.000 0.000 0.000 0.494 0.000 0.000 -0.000 0.000 + -0.000 0.974 0.000 -0.000 0.000 0.000 0.509 -0.000 -0.000 0.000 + -0.000 0.000 0.982 -0.000 -0.000 0.000 -0.000 0.346 -0.000 0.000 + 0.000 -0.000 0.000 0.974 -0.000 -0.000 -0.000 -0.000 0.494 -0.000 + 0.000 0.000 -0.000 -0.000 0.982 0.000 0.000 0.000 -0.000 0.346 + Atom: 2 Spin 1 Spin 2 + 0.973 0.000 0.000 0.000 -0.000 0.488 0.000 0.000 -0.000 0.000 + -0.000 0.973 0.000 -0.000 -0.000 0.000 0.503 -0.000 -0.000 0.000 + 0.000 0.000 0.981 0.000 -0.000 0.000 -0.000 0.341 -0.000 -0.000 + 0.000 -0.000 0.000 0.973 0.000 -0.000 -0.000 -0.000 0.488 0.000 + -0.000 -0.000 -0.000 0.000 0.981 0.000 0.000 -0.000 0.000 0.341 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101461059203675 Ha + Harris-Foulkes Energy : -250.564557491609321 Ha + Free Energy (E-TS) : -250.564659692716958 Ha + PulayMixSC: Pulay iteration 10 residual: 0.26244E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 -0.000 0.000 0.000 0.494 -0.000 0.000 -0.000 0.000 + 0.000 0.974 0.000 0.000 -0.000 -0.000 0.512 -0.000 -0.000 0.000 + -0.000 0.000 0.982 -0.000 -0.000 0.000 -0.000 0.347 -0.000 0.000 + 0.000 0.000 -0.000 0.974 -0.000 -0.000 -0.000 -0.000 0.494 -0.000 + 0.000 -0.000 -0.000 -0.000 0.982 0.000 0.000 0.000 -0.000 0.346 + Atom: 2 Spin 1 Spin 2 + 0.973 0.000 0.000 -0.000 -0.000 0.487 -0.000 -0.000 -0.000 0.000 + 0.000 0.973 -0.000 0.000 0.000 -0.000 0.504 -0.000 -0.000 0.000 + 0.000 -0.000 0.981 0.000 -0.000 -0.000 -0.000 0.340 -0.000 0.000 + -0.000 0.000 0.000 0.973 -0.000 -0.000 -0.000 -0.000 0.487 0.000 + -0.000 0.000 -0.000 -0.000 0.981 0.000 0.000 0.000 0.000 0.340 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101446523595009 Ha + Harris-Foulkes Energy : -250.564553637237339 Ha + Free Energy (E-TS) : -250.564648487349388 Ha + PulayMixSC: Pulay iteration 11 residual: 0.14693E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 0.000 0.000 -0.000 0.490 0.000 -0.000 -0.000 0.000 + -0.000 0.973 0.000 0.000 0.000 0.000 0.513 -0.000 0.000 0.000 + 0.000 0.000 0.981 0.000 -0.000 -0.000 -0.000 0.345 -0.000 0.000 + 0.000 0.000 0.000 0.974 0.000 -0.000 0.000 -0.000 0.490 -0.000 + -0.000 0.000 -0.000 0.000 0.982 0.000 0.000 0.000 -0.000 0.345 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 0.000 0.487 0.000 -0.000 -0.000 0.000 + 0.000 0.973 -0.000 -0.000 0.000 0.000 0.509 -0.000 0.000 0.000 + 0.000 -0.000 0.981 -0.000 -0.000 -0.000 -0.000 0.341 -0.000 0.000 + 0.000 -0.000 -0.000 0.974 -0.000 -0.000 0.000 -0.000 0.487 0.000 + 0.000 0.000 -0.000 -0.000 0.981 0.000 0.000 0.000 0.000 0.341 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101432903560538 Ha + Harris-Foulkes Energy : -250.564564374106624 Ha + Free Energy (E-TS) : -250.564652393260275 Ha + PulayMixSC: Pulay iteration 12 residual: 0.15375E-03 + PulayMixSC: Pulay iteration is reset !! at 12 th iteration + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 -0.000 0.000 -0.000 0.488 -0.000 -0.000 -0.000 0.000 + 0.000 0.973 -0.000 0.000 0.000 -0.000 0.516 -0.000 0.000 0.000 + -0.000 -0.000 0.981 -0.000 -0.000 -0.000 -0.000 0.344 -0.000 0.000 + 0.000 0.000 -0.000 0.974 0.000 -0.000 0.000 -0.000 0.488 -0.000 + -0.000 0.000 -0.000 0.000 0.982 0.000 0.000 0.000 -0.000 0.344 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 -0.000 0.000 0.486 -0.000 -0.000 -0.000 0.000 + 0.000 0.973 -0.000 -0.000 0.000 -0.000 0.513 -0.000 0.000 0.000 + 0.000 -0.000 0.981 0.000 -0.000 -0.000 -0.000 0.342 -0.000 0.000 + -0.000 -0.000 0.000 0.974 -0.000 -0.000 0.000 -0.000 0.486 0.000 + 0.000 0.000 -0.000 -0.000 0.981 0.000 0.000 0.000 0.000 0.342 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101420490513743 Ha + Harris-Foulkes Energy : -250.564576193971163 Ha + Free Energy (E-TS) : -250.564655869950485 Ha + PulayMixSC: Pulay iteration 13 residual: 0.18361E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 0.000 -0.000 0.000 0.485 -0.000 -0.000 -0.000 0.000 + -0.000 0.973 0.000 0.000 0.000 -0.000 0.518 -0.000 0.000 -0.000 + 0.000 0.000 0.981 0.000 -0.000 -0.000 -0.000 0.343 0.000 0.000 + -0.000 0.000 0.000 0.974 -0.000 -0.000 0.000 0.000 0.485 0.000 + 0.000 0.000 -0.000 -0.000 0.981 0.000 -0.000 0.000 0.000 0.343 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 0.000 0.485 -0.000 -0.000 -0.000 0.000 + 0.000 0.973 0.000 -0.000 -0.000 -0.000 0.519 -0.000 0.000 0.000 + 0.000 0.000 0.982 0.000 -0.000 -0.000 -0.000 0.343 -0.000 0.000 + 0.000 -0.000 0.000 0.974 0.000 -0.000 0.000 -0.000 0.485 0.000 + 0.000 -0.000 -0.000 0.000 0.982 0.000 0.000 0.000 0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101389020960175 Ha + Harris-Foulkes Energy : -250.564610497860031 Ha + Free Energy (E-TS) : -250.564677252163733 Ha + PulayMixSC: Pulay iteration 14 residual: 0.27774E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 -0.000 0.000 0.000 0.480 -0.000 0.000 -0.000 0.000 + -0.000 0.973 0.000 0.000 0.000 -0.000 0.519 -0.000 0.000 0.000 + -0.000 0.000 0.981 0.000 -0.000 0.000 -0.000 0.340 0.000 0.000 + 0.000 0.000 0.000 0.974 0.000 -0.000 0.000 0.000 0.480 0.000 + 0.000 0.000 -0.000 0.000 0.981 0.000 0.000 0.000 0.000 0.339 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 -0.000 0.486 -0.000 -0.000 -0.000 0.000 + 0.000 0.974 0.000 0.000 -0.000 -0.000 0.527 -0.000 0.000 0.000 + 0.000 0.000 0.982 -0.000 -0.000 -0.000 -0.000 0.347 -0.000 0.000 + 0.000 0.000 -0.000 0.974 -0.000 -0.000 0.000 -0.000 0.486 -0.000 + -0.000 -0.000 -0.000 -0.000 0.982 0.000 0.000 0.000 -0.000 0.346 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101359642689537 Ha + Harris-Foulkes Energy : -250.564613294535661 Ha + Free Energy (E-TS) : -250.564663741508753 Ha + PulayMixSC: Pulay iteration 15 residual: 0.23625E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 0.000 -0.000 0.000 0.480 -0.000 0.000 -0.000 0.000 + 0.000 0.973 -0.000 0.000 0.000 -0.000 0.528 -0.000 0.000 0.000 + 0.000 -0.000 0.982 -0.000 -0.000 0.000 -0.000 0.343 -0.000 0.000 + -0.000 0.000 -0.000 0.974 0.000 -0.000 0.000 -0.000 0.480 -0.000 + 0.000 0.000 -0.000 0.000 0.982 0.000 0.000 0.000 -0.000 0.342 + Atom: 2 Spin 1 Spin 2 + 0.974 -0.000 0.000 0.000 0.000 0.480 -0.000 -0.000 -0.000 0.000 + -0.000 0.973 0.000 0.000 -0.000 -0.000 0.528 -0.000 0.000 0.000 + 0.000 0.000 0.981 -0.000 -0.000 -0.000 -0.000 0.344 -0.000 0.000 + 0.000 0.000 -0.000 0.974 0.000 -0.000 0.000 -0.000 0.480 0.000 + 0.000 -0.000 -0.000 0.000 0.981 0.000 0.000 0.000 0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101332864181612 Ha + Harris-Foulkes Energy : -250.564624879629918 Ha + Free Energy (E-TS) : -250.564665075095917 Ha + PulayMixSC: Pulay iteration 16 residual: 0.55253E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.973 -0.000 0.000 -0.000 0.000 0.477 -0.000 0.000 0.000 0.000 + -0.000 0.973 -0.000 0.000 0.000 -0.000 0.528 -0.000 0.000 0.000 + 0.000 -0.000 0.981 0.000 -0.000 0.000 -0.000 0.342 0.000 0.001 + -0.000 0.000 0.000 0.973 -0.000 0.000 0.000 0.000 0.477 -0.000 + 0.000 0.000 -0.000 -0.000 0.981 0.000 0.000 0.001 -0.000 0.340 + Atom: 2 Spin 1 Spin 2 + 0.974 -0.000 0.000 0.000 0.000 0.481 -0.000 -0.000 -0.000 0.000 + -0.000 0.974 -0.000 0.000 -0.000 -0.000 0.533 -0.000 0.000 0.000 + 0.000 -0.000 0.982 0.000 -0.000 -0.000 -0.000 0.346 -0.000 0.001 + 0.000 0.000 0.000 0.974 -0.000 -0.000 0.000 -0.000 0.481 0.000 + 0.000 -0.000 -0.000 -0.000 0.982 0.000 0.000 0.001 0.000 0.344 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101296555089969 Ha + Harris-Foulkes Energy : -250.564662584541196 Ha + Free Energy (E-TS) : -250.564680007691237 Ha + PulayMixSC: Pulay iteration 17 residual: 0.30432E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 -0.000 -0.000 0.000 0.476 -0.000 0.000 0.000 0.000 + 0.000 0.973 -0.000 0.000 0.000 -0.000 0.536 -0.000 0.000 0.000 + -0.000 -0.000 0.981 -0.000 -0.000 0.000 -0.000 0.343 0.000 0.001 + -0.000 0.000 -0.000 0.974 -0.000 0.000 0.000 0.000 0.476 -0.000 + 0.000 0.000 -0.000 -0.000 0.982 0.000 0.000 0.001 -0.000 0.342 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 -0.000 0.477 -0.000 -0.000 -0.000 0.000 + 0.000 0.973 -0.000 -0.000 -0.000 -0.000 0.537 -0.000 0.000 0.000 + 0.000 -0.000 0.981 0.000 -0.000 -0.000 -0.000 0.344 -0.000 0.001 + 0.000 -0.000 0.000 0.974 -0.000 -0.000 0.000 -0.000 0.477 0.000 + -0.000 -0.000 -0.000 -0.000 0.981 0.000 0.000 0.001 0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101260332283841 Ha + Harris-Foulkes Energy : -250.564691842050536 Ha + Free Energy (E-TS) : -250.564690839580180 Ha + PulayMixSC: Pulay iteration 18 residual: 0.33502E-03 + PulayMixSC: Pulay iteration is reset !! at 18 th iteration + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 -0.000 0.474 -0.000 -0.000 0.000 0.000 + 0.000 0.973 0.000 -0.000 0.000 -0.000 0.541 0.000 0.000 -0.000 + 0.000 0.000 0.981 -0.000 -0.000 -0.000 0.000 0.343 0.000 0.001 + 0.000 -0.000 -0.000 0.974 -0.000 0.000 0.000 0.000 0.474 -0.000 + -0.000 0.000 -0.000 -0.000 0.982 0.000 -0.000 0.001 -0.000 0.342 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 0.000 0.474 -0.000 -0.000 0.000 0.000 + 0.000 0.973 -0.000 -0.000 0.000 -0.000 0.542 -0.000 0.000 0.000 + 0.000 -0.000 0.981 0.000 -0.000 -0.000 -0.000 0.343 -0.000 0.001 + 0.000 -0.000 0.000 0.974 -0.000 0.000 0.000 -0.000 0.474 0.000 + 0.000 0.000 -0.000 0.000 0.982 0.000 0.000 0.001 0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101206455715620 Ha + Harris-Foulkes Energy : -250.564709662469738 Ha + Free Energy (E-TS) : -250.564702394810524 Ha + PulayMixSC: Pulay iteration 19 residual: 0.54815E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 -0.000 -0.000 -0.000 0.476 -0.000 -0.000 0.000 0.000 + 0.000 0.974 0.000 0.000 -0.000 -0.000 0.548 0.000 0.000 0.000 + -0.000 0.000 0.982 -0.000 -0.000 -0.000 0.000 0.347 -0.000 0.001 + -0.000 0.000 -0.000 0.974 -0.000 0.000 0.000 -0.000 0.476 -0.000 + -0.000 -0.000 -0.000 -0.000 0.982 0.000 0.000 0.001 -0.000 0.345 + Atom: 2 Spin 1 Spin 2 + 0.973 0.000 -0.000 0.000 0.000 0.470 -0.000 -0.000 0.000 0.000 + -0.000 0.973 0.000 -0.000 0.000 -0.000 0.540 -0.000 0.000 0.000 + -0.000 0.000 0.981 0.000 -0.000 -0.000 -0.000 0.340 0.000 0.001 + 0.000 -0.000 0.000 0.973 -0.000 0.000 0.000 0.000 0.470 0.000 + 0.000 0.000 -0.000 -0.000 0.981 0.000 0.000 0.001 0.000 0.339 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101177187234737 Ha + Harris-Foulkes Energy : -250.564840533671145 Ha + Free Energy (E-TS) : -250.564828507960300 Ha + PulayMixSC: Pulay iteration 20 residual: 0.64854E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.975 0.000 -0.000 -0.000 -0.000 0.480 -0.000 -0.000 -0.000 0.000 + 0.000 0.973 0.000 0.000 0.000 -0.000 0.560 -0.000 0.000 0.000 + -0.000 0.000 0.982 -0.000 -0.000 -0.000 -0.000 0.353 0.000 0.000 + -0.000 0.000 -0.000 0.975 0.000 -0.000 0.000 0.000 0.480 -0.000 + -0.000 0.000 -0.000 0.000 0.982 0.000 0.000 0.000 -0.000 0.353 + Atom: 2 Spin 1 Spin 2 + 0.973 0.000 -0.000 0.000 0.000 0.462 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0.000 -0.000 0.549 -0.000 0.000 -0.000 + 0.000 -0.000 0.982 0.000 -0.000 -0.000 -0.000 0.343 -0.000 0.000 + 0.000 0.000 0.000 0.975 -0.000 -0.000 0.000 -0.000 0.471 -0.000 + 0.000 0.000 -0.000 -0.000 0.982 -0.000 -0.000 0.000 -0.000 0.342 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101115051219236 Ha + Harris-Foulkes Energy : -250.564739101988096 Ha + Free Energy (E-TS) : -250.564754794168010 Ha + PulayMixSC: Pulay iteration 22 residual: 0.43761E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 -0.000 -0.000 0.000 0.465 -0.000 -0.000 -0.000 0.000 + 0.000 0.971 0.000 -0.000 -0.000 -0.000 0.544 -0.000 0.000 0.000 + -0.000 0.000 0.981 0.000 -0.000 -0.000 -0.000 0.337 -0.000 -0.001 + -0.000 -0.000 0.000 0.974 0.000 -0.000 0.000 -0.000 0.465 -0.000 + 0.000 -0.000 -0.000 0.000 0.981 0.000 0.000 -0.001 -0.000 0.338 + Atom: 2 Spin 1 Spin 2 + 0.975 0.000 -0.000 -0.000 0.000 0.474 -0.000 -0.000 0.000 0.000 + 0.000 0.973 0.000 -0.000 0.000 -0.000 0.556 -0.000 0.000 0.000 + -0.000 0.000 0.982 0.000 -0.000 -0.000 -0.000 0.347 -0.000 -0.000 + -0.000 -0.000 0.000 0.975 -0.000 0.000 0.000 -0.000 0.474 -0.000 + 0.000 0.000 -0.000 -0.000 0.982 0.000 0.000 -0.000 -0.000 0.348 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101105603982791 Ha + Harris-Foulkes Energy : -250.564714815934082 Ha + Free Energy (E-TS) : -250.564738100673566 Ha + PulayMixSC: Pulay iteration 23 residual: 0.40628E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 0.000 -0.000 0.000 0.465 -0.000 -0.000 -0.000 0.000 + 0.000 0.972 0.000 0.000 -0.000 -0.000 0.543 0.000 0.000 -0.000 + 0.000 0.000 0.981 0.000 -0.000 -0.000 0.000 0.337 -0.000 -0.001 + -0.000 0.000 0.000 0.974 -0.000 -0.000 0.000 -0.000 0.465 -0.000 + 0.000 -0.000 -0.000 -0.000 0.981 0.000 -0.000 -0.001 -0.000 0.338 + Atom: 2 Spin 1 Spin 2 + 0.975 0.000 0.000 -0.000 0.000 0.474 -0.000 -0.000 0.000 0.000 + 0.000 0.973 -0.000 -0.000 -0.000 -0.000 0.557 0.000 0.000 -0.000 + 0.000 -0.000 0.982 0.000 -0.000 -0.000 0.000 0.348 -0.000 -0.001 + -0.000 -0.000 0.000 0.975 -0.000 0.000 0.000 -0.000 0.474 0.000 + 0.000 -0.000 -0.000 -0.000 0.982 0.000 -0.000 -0.001 0.000 0.348 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101110698557738 Ha + Harris-Foulkes Energy : -250.564699842788855 Ha + Free Energy (E-TS) : -250.564713783877721 Ha + PulayMixSC: Pulay iteration 24 residual: 0.17242E-03 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 -0.000 -0.000 -0.000 0.468 -0.000 -0.000 -0.000 0.000 + 0.000 0.972 -0.000 0.000 -0.000 -0.000 0.546 0.000 0.000 -0.000 + -0.000 -0.000 0.981 0.000 -0.000 -0.000 0.000 0.340 0.000 -0.000 + -0.000 0.000 0.000 0.974 -0.000 -0.000 0.000 0.000 0.468 -0.000 + -0.000 -0.000 -0.000 -0.000 0.981 0.000 -0.000 -0.000 -0.000 0.340 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 0.000 0.472 -0.000 -0.000 0.000 0.000 + 0.000 0.972 -0.000 -0.000 0.000 -0.000 0.554 0.000 0.000 0.000 + 0.000 -0.000 0.981 -0.000 -0.000 -0.000 0.000 0.345 -0.000 -0.000 + 0.000 -0.000 -0.000 0.974 -0.000 0.000 0.000 -0.000 0.472 -0.000 + 0.000 0.000 -0.000 -0.000 0.982 0.000 0.000 -0.000 -0.000 0.346 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101112270030461 Ha + Harris-Foulkes Energy : -250.564701293529708 Ha + Free Energy (E-TS) : -250.564714647018008 Ha + PulayMixSC: Pulay iteration 25 residual: 0.44649E-04 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 -0.000 -0.000 0.000 0.470 -0.000 -0.000 -0.000 0.000 + 0.000 0.973 -0.000 0.000 -0.000 -0.000 0.550 0.000 0.000 -0.000 + -0.000 -0.000 0.981 0.000 -0.000 -0.000 0.000 0.343 0.000 -0.000 + -0.000 0.000 0.000 0.974 -0.000 -0.000 0.000 0.000 0.470 -0.000 + 0.000 -0.000 -0.000 -0.000 0.982 0.000 -0.000 -0.000 -0.000 0.343 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 -0.000 0.470 0.000 -0.000 0.000 0.000 + 0.000 0.972 -0.000 -0.000 -0.000 0.000 0.550 -0.000 0.000 0.000 + -0.000 -0.000 0.981 -0.000 -0.000 -0.000 -0.000 0.343 -0.000 -0.000 + 0.000 -0.000 -0.000 0.974 -0.000 0.000 0.000 -0.000 0.470 -0.000 + -0.000 -0.000 -0.000 -0.000 0.981 0.000 0.000 -0.000 -0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101117835001630 Ha + Harris-Foulkes Energy : -250.564702280037068 Ha + Free Energy (E-TS) : -250.564717173644823 Ha + PulayMixSC: Pulay iteration 26 residual: 0.28205E-04 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 0.000 0.470 -0.000 -0.000 0.000 0.000 + 0.000 0.972 -0.000 -0.000 0.000 -0.000 0.550 0.000 0.000 -0.000 + 0.000 -0.000 0.981 -0.000 -0.000 -0.000 0.000 0.343 -0.000 -0.000 + 0.000 -0.000 0.000 0.974 0.000 0.000 0.000 -0.000 0.470 0.000 + 0.000 0.000 -0.000 0.000 0.982 0.000 -0.000 -0.000 0.000 0.343 + Atom: 2 Spin 1 Spin 2 + 0.974 -0.000 0.000 -0.000 0.000 0.469 -0.000 -0.000 0.000 0.000 + -0.000 0.972 0.000 -0.000 0.000 -0.000 0.550 -0.000 0.000 0.000 + 0.000 0.000 0.981 0.000 -0.000 -0.000 -0.000 0.342 -0.000 -0.000 + -0.000 0.000 0.000 0.974 -0.000 0.000 0.000 -0.000 0.469 -0.000 + 0.000 0.000 -0.000 -0.000 0.982 0.000 0.000 -0.000 -0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101115612969528 Ha + Harris-Foulkes Energy : -250.564701776407560 Ha + Free Energy (E-TS) : -250.564716909006592 Ha + PulayMixSC: Pulay iteration 27 residual: 0.16181E-04 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 -0.000 0.000 -0.000 0.470 -0.000 -0.000 0.000 0.000 + -0.000 0.972 -0.000 0.000 0.000 -0.000 0.550 -0.000 0.000 0.000 + -0.000 -0.000 0.981 0.000 -0.000 -0.000 -0.000 0.343 -0.000 -0.000 + 0.000 0.000 0.000 0.974 -0.000 0.000 0.000 -0.000 0.470 -0.000 + -0.000 0.000 -0.000 -0.000 0.982 0.000 0.000 -0.000 -0.000 0.343 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 -0.000 0.000 0.470 -0.000 -0.000 0.000 0.000 + 0.000 0.972 0.000 -0.000 0.000 -0.000 0.550 -0.000 0.000 0.000 + 0.000 0.000 0.981 -0.000 -0.000 -0.000 -0.000 0.342 -0.000 -0.000 + -0.000 -0.000 -0.000 0.974 0.000 0.000 0.000 -0.000 0.470 -0.000 + 0.000 0.000 -0.000 0.000 0.982 0.000 0.000 -0.000 -0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101114635481823 Ha + Harris-Foulkes Energy : -250.564701596787074 Ha + Free Energy (E-TS) : -250.564716711610856 Ha + PulayMixSC: Pulay iteration 28 residual: 0.73039E-05 + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 -0.000 -0.000 -0.000 0.470 0.000 -0.000 -0.000 0.000 + -0.000 0.972 0.000 0.000 0.000 0.000 0.550 -0.000 0.000 0.000 + -0.000 0.000 0.981 -0.000 -0.000 -0.000 -0.000 0.343 0.000 -0.000 + -0.000 0.000 -0.000 0.974 -0.000 -0.000 0.000 0.000 0.470 -0.000 + 0.000 0.000 -0.000 -0.000 0.982 0.000 0.000 -0.000 -0.000 0.343 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 0.000 0.000 0.000 0.470 -0.000 -0.000 -0.000 0.000 + 0.000 0.972 0.000 -0.000 -0.000 -0.000 0.550 -0.000 0.000 0.000 + 0.000 0.000 0.981 0.000 -0.000 -0.000 -0.000 0.342 -0.000 -0.000 + 0.000 -0.000 -0.000 0.974 -0.000 -0.000 0.000 -0.000 0.470 0.000 + 0.000 -0.000 -0.000 -0.000 0.982 0.000 0.000 -0.000 0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101114555883787 Ha + Harris-Foulkes Energy : -250.564701704734119 Ha + Free Energy (E-TS) : -250.564716790769410 Ha + PulayMixSC: Pulay iteration 29 residual: 0.85697E-06 + PulayMixSC: Reached SCF tolerance of 0.85697E-06 after 29 iterations + Occupation matrix + Atom: 1 Spin 1 Spin 2 + 0.974 -0.000 0.000 -0.000 0.000 0.470 -0.000 -0.000 -0.000 0.000 + -0.000 0.972 -0.000 0.000 -0.000 -0.000 0.550 -0.000 0.000 0.000 + 0.000 -0.000 0.981 -0.000 -0.000 -0.000 -0.000 0.343 -0.000 -0.000 + -0.000 0.000 -0.000 0.974 0.000 -0.000 0.000 -0.000 0.470 -0.000 + 0.000 -0.000 -0.000 0.000 0.982 0.000 0.000 -0.000 -0.000 0.343 + Atom: 2 Spin 1 Spin 2 + 0.974 0.000 -0.000 -0.000 0.000 0.470 -0.000 -0.000 -0.000 0.000 + 0.000 0.972 -0.000 0.000 -0.000 -0.000 0.550 -0.000 0.000 0.000 + -0.000 -0.000 0.981 -0.000 -0.000 -0.000 -0.000 0.343 -0.000 -0.000 + 0.000 0.000 -0.000 0.974 0.000 -0.000 0.000 -0.000 0.470 0.000 + 0.000 -0.000 -0.000 0.000 0.982 0.000 0.000 -0.000 0.000 0.343 + plusU Energy, 2Tr[0.5U(n - n^2)] : 0.101114620388248 Ha + | Number of electrons (u/d)= 18.703646 13.296378 + | GS Energy with kT -> 0 = -250.564714635621499 Ha + | Free Energy as E-TS = -250.564716790769410 Ha + |* Harris-Foulkes energy = -250.564701704734119 Ha + |* DFT total energy = -250.564701708200147 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0021500528 -0.0000000000 -0.0000000000 + force: 2 0.0028072182 -0.0000000000 -0.0000000000 + + force: Maximum force : 0.00280722(Ha/a0) on atom 2 in x direction + force: Force Residual: 0.00250032 Ha/a0 + force: Total stress: -13.14995272 -17.85694357 -17.85694357 GPa + force: Average pressure: 16.28794662 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.10795E-06 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + XC functional: Perdew1996 + + Max total mem use is 1138.987 MB + + Total run time was: 225.800 seconds diff --git a/testsuite/test_009_DFT_plus_U/Fe.ion b/testsuite/test_009_DFT_plus_U/Fe.ion new file mode 100644 index 000000000..cbfb90d37 --- /dev/null +++ b/testsuite/test_009_DFT_plus_U/Fe.ion @@ -0,0 +1,6425 @@ + + + Git Branch: master; tag, hash: v1.5 + Date generated : 2026/04/28 at 13:39 + + + Pseudopotential type : ONCVPSP + Hamann code version : v3.3.1 + Hamann input file name: Fe.in (appended at end of file) + Core radii (bohr) : l=0 1.250 l=1 1.200 l=2 1.550 + 4 valence shells : 3s 3p 3d 4s + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +Fe basis set with GGA PBE96 functional +n = 3, l = 0, 1 zetas Semi-core + Radii: 2.78 +n = 3, l = 1, 1 zetas Semi-core + Radii: 3.13 +n = 3, l = 2, 2 zetas + Radii: 5.23 2.50 +n = 4, l = 0, 2 zetas + Radii: 8.63 4.53 +n = 4, l = 1, 1 zetas, perturbative polarisation shell + Radii: 8.63 + + + Fe pb nrl pcec + + +Fe # Element symbol +Fe # Label + 26.00 # Atomic number + 16.0000000000 # Valence charge + 55.8500000000 # Mass + 0.0000000000 # Self energy + 2 7 # Lmax for basis, no of orbitals + 2 6 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 278 0.0100301479944450 2.7783509944612659 + 0.00000000000 2.16501360655 + 0.01003014799 2.16503384181 + 0.02006029599 2.16509394714 + 0.03009044398 2.16519212340 + 0.04012059198 2.16532537997 + 0.05015073997 2.16548954638 + 0.06018088797 2.16567928879 + 0.07021103596 2.16588813087 + 0.08024118396 2.16610847938 + 0.09027133195 2.16633165400 + 0.10030147994 2.16654792161 + 0.11033162794 2.16674653468 + 0.12036177593 2.16691577375 + 0.13039192393 2.16704299383 + 0.14042207192 2.16711467453 + 0.15045221992 2.16711647377 + 0.16048236791 2.16703328480 + 0.17051251591 2.16684929650 + 0.18054266390 2.16654805647 + 0.19057281189 2.16611253694 + 0.20060295989 2.16552520309 + 0.21063310788 2.16476808361 + 0.22066325588 2.16382284314 + 0.23069340387 2.16267085645 + 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0.11013751707 8.33727507007 + 0.12015001862 8.21946014263 + 0.13016252017 8.09316872140 + 0.14017502172 7.95881493868 + 0.15018752328 7.81683533688 + 0.16020002483 7.66768665812 + 0.17021252638 7.51184350883 + 0.18022502793 7.34979598857 + 0.19023752948 7.18204726139 + 0.20025003104 7.00911109274 + 0.21026253259 6.83150936683 + 0.22027503414 6.64976960321 + 0.23028753569 6.46442248696 + 0.24030003724 6.27599942921 + 0.25031253879 6.08503016708 + 0.26032504035 5.89204042684 + 0.27033754190 5.69754965324 + 0.28035004345 5.50206882878 + 0.29036254500 5.30609838721 + 0.30037504655 5.11012623314 + 0.31038754810 4.91462588155 + 0.32040004966 4.72005472393 + 0.33041255121 4.52685242732 + 0.34042505276 4.33543947645 + 0.35043755431 4.14621586271 + 0.36045005586 3.95955992201 + 0.37046255741 3.77582733151 + 0.38047505897 3.59535025789 + 0.39048756052 3.41843666568 + 0.40050006207 3.24536978159 + 0.41051256362 3.07640771477 + 0.42052506517 2.91178322690 + 0.43053756673 2.75170365686 + 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1.43178772190 0.00000001803 + 1.44180022345 0.00000010398 + 1.45181272500 0.00000054928 + 1.46182522656 0.00000125754 + 1.47183772811 0.00000214104 + 1.48185022966 0.00000312182 + 1.49186273121 0.00000413236 + 1.50187523276 0.00000511595 + 1.51188773432 0.00000602654 + 1.52190023587 0.00000682856 + 1.53191273742 0.00000749617 + 1.54192523897 0.00000801268 + 1.55193774052 0.00000836951 + 1.56195024207 0.00000856530 + 1.57196274363 0.00000860476 + 1.58197524518 0.00000849768 + 1.59198774673 0.00000825781 + 1.60200024828 0.00000790185 + 1.61201274983 0.00000744852 + 1.62202525138 0.00000691760 + 1.63203775294 0.00000632922 + 1.64205025449 0.00000570313 + 1.65206275604 0.00000505810 + 1.66207525759 0.00000441151 + 1.67208775914 0.00000377889 + 1.68210026070 0.00000317374 + 1.69211276225 0.00000260733 + 1.70212526380 0.00000208860 + 1.71213776535 0.00000162419 + 1.72215026690 0.00000121851 + 1.73216276845 0.00000087385 + 1.74217527001 0.00000059057 + 1.75218777156 0.00000036729 + 1.76220027311 0.00000020118 + 1.77221277466 0.00000008812 + 1.78222527621 0.00000002306 + 1.79223777776 0.00000000020 + 1.80225027932 0.00000001329 + 1.81226278087 0.00000005584 + 1.82227528242 0.00000012132 + 1.83228778397 0.00000020336 + 1.84230028552 0.00000029595 + 1.85231278707 0.00000039353 + 1.86232528863 0.00000049108 + 1.87233779018 0.00000058427 + 1.88235029173 0.00000066946 + 1.89236279328 0.00000074372 + 1.90237529483 0.00000080486 + 1.91238779639 0.00000085140 + 1.92240029794 0.00000088251 + 1.93241279949 0.00000089800 + 1.94242530104 0.00000089821 + 1.95243780259 0.00000088398 + 1.96245030414 0.00000085654 + 1.97246280570 0.00000081743 + 1.98247530725 0.00000076843 + 1.99248780880 0.00000071146 + 2.00250031035 0.00000064855 + 2.01251281190 0.00000058169 + 2.02252531345 0.00000051286 + 2.03253781501 0.00000044389 + 2.04255031656 0.00000037648 + 2.05256281811 0.00000031213 + 2.06257531966 0.00000025210 + 2.07258782121 0.00000019744 + 2.08260032277 0.00000014895 + 2.09261282432 0.00000010716 + 2.10262532587 0.00000007240 + 2.11263782742 0.00000004475 + 2.12265032897 0.00000002407 + 2.13266283052 0.00000001007 + 2.14267533208 0.00000000237 + 2.15268783363 -0.00000000027 + 2.16270033518 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 6.00 +4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.25000 -3.45509 3 7 9.40000 +1 1.20000 -2.20653 3 7 9.40000 +2 1.55000 -0.27580 3 7 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.10000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 3.26061 +1 2 2.15783 +2 2 0.80000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 3.00000 1.70000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-24.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_009_DFT_plus_U/bccFe.in b/testsuite/test_009_DFT_plus_U/bccFe.in new file mode 100644 index 000000000..c7e999a89 --- /dev/null +++ b/testsuite/test_009_DFT_plus_U/bccFe.in @@ -0,0 +1,6 @@ +5.365 0.000 0.000 +0.000 5.365 0.000 +0.000 0.000 5.365 +2 +0.005 0.0 0.0 1 T T T +0.5 0.5 0.5 1 T T T diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index 7ce939c4a..3279b25d8 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -139,3 +139,13 @@ def test_008(self, key, testsuite_directory): path = os.path.join(testsuite_directory, "test_008_surface_dipole") res = results(path, key) np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key", ['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_009(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_009_DFT_plus_U") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True)