diff --git a/examples/UMRSF-TDDFT/C4H6_BHHLYP_UMRSFTDDFT_ENERGY.inp b/examples/UMRSF-TDDFT/C4H6_BHHLYP_UMRSFTDDFT_ENERGY.inp new file mode 100644 index 0000000..76380b2 --- /dev/null +++ b/examples/UMRSF-TDDFT/C4H6_BHHLYP_UMRSFTDDFT_ENERGY.inp @@ -0,0 +1,47 @@ +# Energy Calculation of UMRSF-TDDFT with BHHLYP/6-31G* of butadiene C4H6 +# For UMRSF-TDDFT, we have to set: +# +# group keyword value +#-------------------------------------------- +# input runtype energy +# input method tdhf +# scf multiplicity 3 +# scf type uhf +# tdhf type umrsf +# +# Since we did not specify multiplicity in [tdhf], OQP assumes singlet state. +# +[input] +system = + 6 -1.901080641 0.114577198 0.000000000 + 6 -0.574900598 -0.402237631 0.000000000 + 6 1.901080641 -0.114577198 0.000000000 + 6 0.574900598 0.402237631 0.000000000 + 1 -2.755248674 -0.545115910 0.000000000 + 1 -2.071562576 1.183086840 0.000000000 + 1 2.755248674 0.545115910 0.000000000 + 1 -0.441348756 -1.477941036 0.000000000 + 1 2.071562576 -1.183086840 0.000000000 + 1 0.441348756 1.477941036 0.000000000 +runtype=energy +method=tdhf +functional=bhhlyp +basis=6-31g* + +[guess] +save_mol=false + +[scf] +type=uhf +multiplicity=3 +converger_type=diis +maxit=200 + +[dftgrid] +rad_npts=90 +ang_npts=302 + +[tdhf] +type=umrsf +nstate=10 +multiplicity=1 diff --git a/examples/UMRSF-TDDFT/C4H6_BHHLYP_UMRSFTDDFT_ENERGY.json b/examples/UMRSF-TDDFT/C4H6_BHHLYP_UMRSFTDDFT_ENERGY.json new file mode 100644 index 0000000..1e57b28 --- /dev/null +++ b/examples/UMRSF-TDDFT/C4H6_BHHLYP_UMRSFTDDFT_ENERGY.json @@ -0,0 +1,40467 @@ +{ + "OQP::DM_A": [ + 1.028708878331033, + -0.039493697839560894, + 0.16188673365208317, + 0.0015029980710914864, + -8.66033078583391e-05, + 0.20677874201171528, + -0.0006663494865203394, + 0.00017663376538068555, + 0.002930170678745698, + 0.20988481908277828, + 9.477217792735568e-17, + -1.0685851894313251e-16, + 3.2667981022542356e-16, + 1.3700345004750794e-16, + 0.3460167186757281, + -0.09205900367289752, + 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a/include/oqp.h b/include/oqp.h index c76b252..ad07501 100644 --- a/include/oqp.h +++ b/include/oqp.h @@ -100,6 +100,7 @@ struct dft_parameters { int64_t ixcore_len; int64_t z_solver; int64_t gmres_dim; + bool umrsf; }; struct control_parameters { @@ -212,6 +213,7 @@ void tdhf_sf_z_vector(struct oqp_handle_t *inf); void tdhf_sf_gradient(struct oqp_handle_t *inf); void tdhf_mrsf_energy(struct oqp_handle_t *inf); +void tdhf_umrsf_energy(struct oqp_handle_t *inf); void tdhf_mrsf_z_vector(struct oqp_handle_t *inf); void tdhf_mrsf_gradient(struct oqp_handle_t *inf); diff --git a/pyoqp/oqp/library/single_point.py b/pyoqp/oqp/library/single_point.py index 8f35562..e7d332f 100644 --- a/pyoqp/oqp/library/single_point.py +++ b/pyoqp/oqp/library/single_point.py @@ -184,6 +184,7 @@ def __init__(self, mol): 'tda': oqp.tdhf_energy, 'sf': oqp.tdhf_sf_energy, 'mrsf': oqp.tdhf_mrsf_energy, + 'umrsf': oqp.tdhf_umrsf_energy, } # initialize state sign @@ -443,7 +444,7 @@ def scf(self): def tddft(self): # check td type - if self.td not in ['rpa', 'tda', 'sf', 'mrsf']: + if self.td not in ['rpa', 'tda', 'sf', 'mrsf', 'umrsf']: raise ValueError(f'Unknown tdhf type {self.td}') # do TDDFT diff --git a/pyoqp/oqp/utils/input_checker.py b/pyoqp/oqp/utils/input_checker.py index b1b6f65..92542cf 100644 --- a/pyoqp/oqp/utils/input_checker.py +++ b/pyoqp/oqp/utils/input_checker.py @@ -71,6 +71,9 @@ def check_tdhf_input(config, info): if td_type in ['mrsf', 'sf'] and scf_type != 'rohf': exit(f'{info}\nPyOQP: tdhf type {td_type} cannot use {scf_type} orbitals, choose rohf in scf type\n') + if td_type in ['umrsf'] and scf_type != 'uhf': + exit(f'{info}\nPyOQP: tdhf type {td_type} cannot use {scf_type} orbitals, choose uhf in scf type\n') + def check_energy_input(config, info): method = config['input']['method'] diff --git a/source/modules/tdhf_mrsf_energy.F90 b/source/modules/tdhf_mrsf_energy.F90 index dcf3eed..6a23673 100644 --- a/source/modules/tdhf_mrsf_energy.F90 +++ b/source/modules/tdhf_mrsf_energy.F90 @@ -15,6 +15,16 @@ subroutine tdhf_mrsf_energy_C(c_handle) bind(C, name="tdhf_mrsf_energy") call tdhf_mrsf_energy(inf) end subroutine tdhf_mrsf_energy_C + subroutine tdhf_umrsf_energy_C(c_handle) bind(C, name="tdhf_umrsf_energy") + use c_interop, only: oqp_handle_t, oqp_handle_get_info + use types, only: information + type(oqp_handle_t) :: c_handle + type(information), pointer :: inf + inf => oqp_handle_get_info(c_handle) + inf%tddft%umrsf= .true. + call tdhf_mrsf_energy(inf) + end subroutine tdhf_umrsf_energy_C + subroutine tdhf_mrsf_energy(infos) use io_constants, only: iw use oqp_tagarray_driver @@ -27,7 +37,7 @@ subroutine tdhf_mrsf_energy(infos) use precision, only: dp use int2_compute, only: int2_compute_t - use tdhf_mrsf_lib, only: int2_mrsf_data_t + use tdhf_mrsf_lib, only: int2_mrsf_data_t, int2_umrsf_data_t use tdhf_lib, only: int2_td_data_t use tdhf_lib, only: & iatogen, mntoia, rparedms, rpaeig, rpavnorm, & @@ -35,11 +45,11 @@ subroutine tdhf_mrsf_energy(infos) rpaprint, inivec use tdhf_sf_lib, only: sfresvec, sfqvec, sfdmat, trfrmb, & get_transition_density, get_transitions, & - get_transition_dipole, print_results + get_transition_dipole, print_results, get_spin_square use tdhf_mrsf_lib, only: & - mrinivec, mrsfcbc, mrsfmntoia, mrsfesum, & + mrinivec, mrsfcbc,umrsfcbc, mrsfmntoia,umrsfmntoia, mrsfesum, & mrsfqroesum, get_mrsf_transitions, & - get_mrsf_transition_density + get_mrsf_transition_density, get_jacobi use mathlib, only: orthogonal_transform, orthogonal_transform_sym, & unpack_matrix use oqp_linalg @@ -59,7 +69,7 @@ subroutine tdhf_mrsf_energy(infos) real(kind=dp), allocatable :: wrk1(:,:), qvec(:,:) real(kind=dp), allocatable :: amo(:,:), wrk2(:,:) real(kind=dp), allocatable :: squared_S(:) - real(kind=dp), allocatable :: amb(:,:), apb(:,:) + real(kind=dp), allocatable :: amb(:,:), apb(:,:), smat_full(:,:) real(kind=dp), allocatable, target :: vl(:), vr(:) real(kind=dp), pointer :: vl_p(:,:), vr_p(:,:) real(kind=dp), allocatable :: xm(:), scr(:) @@ -87,15 +97,23 @@ subroutine tdhf_mrsf_energy(infos) real(kind=dp) :: mxerr, cnvtol, scale_exch integer :: maxvec, mrst, nstates, target_state logical :: roref = .false. + logical :: uhfref= .false. logical :: debug_mode type(int2_compute_t) :: int2_driver type(int2_mrsf_data_t), target :: int2_data_st + type(int2_umrsf_data_t), target :: int2_udata_st + type(int2_td_data_t), target :: int2_data_q logical :: dft = .false. integer :: scf_type, mol_mult + logical :: umrsf, umrsf_jac + + + + ! tagarray real(kind=dp), contiguous, pointer :: & fock_a(:), dmat_a(:), mo_A(:,:), mo_energy_a(:), & @@ -111,8 +129,14 @@ subroutine tdhf_mrsf_energy(infos) ! Files open ! 3. LOG: Write: Main output file open (unit=iw, file=infos%log_filename, position="append") + + umrsf = infos%tddft%umrsf ! - call print_module_info('MRSF_TDHF_Energy','Computing Energy of MRSF-TDDFT') + if (umrsf) then + call print_module_info('UMRSF_TDHF_Energy','Computing Energy of UMRSF-TDDFT') + else + call print_module_info('MRSF_TDHF_Energy','Computing Energy of MRSF-TDDFT') + endif ! Load basis set basis => infos%basis @@ -137,7 +161,13 @@ subroutine tdhf_mrsf_energy(infos) &with ONLY triplet multiplicity(mult=3)',with_abort) scf_type = infos%control%scftype - if (scf_type==3) roref = .true. + if (.not. umrsf .and. scf_type==3) roref = .true. + + if (umrsf .and. scf_type/=2) then + call show_message('U-MRSF requires UHF reference (SCFTYPE=2).',with_abort) + else if (umrsf) then + uhfref = .true. + endif nbf = basis%nbf nbf2 = nbf*(nbf+1)/2 @@ -170,6 +200,7 @@ subroutine tdhf_mrsf_energy(infos) end if infos%tddft%nstate = nstates + nvec = min(max(nstates,6), mxvec) call infos%dat%remove_records(tags_alloc) @@ -195,6 +226,7 @@ subroutine tdhf_mrsf_energy(infos) call tagarray_get_data(infos%dat, OQP_E_MO_B, mo_energy_b) call tagarray_get_data(infos%dat, OQP_VEC_MO_A, mo_a) call tagarray_get_data(infos%dat, OQP_VEC_MO_B, mo_b) + ! Allocate temporary matrices for diagonalization allocate (fa(nbf,nbf), & @@ -208,6 +240,7 @@ subroutine tdhf_mrsf_energy(infos) trden(nbf,nbf,nstates,nstates), & wrk1(nbf,nbf), & wrk2(nbf,nbf), & + smat_full(nbf,nbf), & amo(xvec_dim,mxvec), & EEX(mxvec), & squared_S(nstates), & @@ -223,19 +256,30 @@ subroutine tdhf_mrsf_energy(infos) qvec(xvec_dim,nstates), & RNORM(nstates), & source=0.0_dp,stat=ok) + if( ok/=0 ) call show_message('Cannot allocate memory', with_abort) allocate(trans(xvec_dim,2), & source=0, stat=ok) if( ok/=0 ) call show_message('Cannot allocate memory', with_abort) + if (umrsf) then + call unpack_matrix(smat, smat_full, nbf, 'U') + call get_jacobi(infos, mo_a, mo_energy_a, mo_b, mo_energy_b, smat_full, nocca, wrk1, wrk2, 0) + call get_jacobi(infos, mo_a, mo_energy_a, mo_b, mo_energy_b, smat_full, nocca, wrk1, wrk2, 1) + endif + ta => td_t(:,1) tb => td_t(:,2) if (mrst==1 .or. mrst==3 ) then - - allocate(mrsf_density(nvec,7,nbf,nbf), & + if (umrsf) then + allocate(mrsf_density(nvec,11,nbf,nbf), & + source=0.0_dp, & + stat=ok) + else + allocate(mrsf_density(nvec,7,nbf,nbf), & source=0.0_dp, & stat=ok) - + endif else if( mrst==5 )then allocate(fmrq1(nbf,nbf,nvec), & @@ -313,8 +357,8 @@ subroutine tdhf_mrsf_energy(infos) call flush(iw) ! Prepare for ROHF - if (roref) then - ! Alapha + if ((roref .and. .not. umrsf) .or. (uhfref .and. umrsf)) then + ! Alpha call orthogonal_transform_sym(nbf, nbf, fock_a, mo_a, nbf, scr) ! shift Fock in MO basis here except MOs listed in ixcores @@ -334,17 +378,24 @@ subroutine tdhf_mrsf_energy(infos) call unpack_matrix(scr,fb) end if + ! Construct TD trial vector if (mrst==1 .or. mrst==3) then - + if (.not. umrsf) then call mrinivec(infos, mo_energy_a, mo_energy_a, bvec_mo, xm, nvec) + else + call mrinivec(infos, mo_energy_a, mo_energy_b, bvec_mo, xm, nvec) + endif else if (mrst==5) then - + if (.not. umrsf) then call inivec(mo_energy_a,mo_energy_a,bvec_mo,xm,noccb,nocca,nvec) - + else if (umrsf) then + call show_message('This case of U-MRSF-Q has not been developed yet...',with_abort) + endif end if +! if (umrsf.eqv..true.) call show_message('UMRSF-TDDFT is not ready (but glad you have asked)',with_abort) ist = 1 iend = nvec iter = 0 @@ -371,7 +422,11 @@ subroutine tdhf_mrsf_energy(infos) if (mrst==1 .or. mrst==3) then call iatogen(bvec_mo(:,ivec), wrk1, nocca, noccb) - call mrsfcbc(infos, mo_a, mo_b, wrk1, mrsf_density(iv,:,:,:)) + if (umrsf) then + call umrsfcbc(infos, mo_a, mo_b, wrk1,mrsf_density(iv,:,:,:)) + else + call mrsfcbc(infos, mo_a, mo_b, wrk1, mrsf_density(iv,:,:,:)) + endif else if (mrst==5) then @@ -384,11 +439,29 @@ subroutine tdhf_mrsf_energy(infos) if (mrst==1 .or. mrst==3) then - int2_data_st = int2_mrsf_data_t( & - d3 = mrsf_density(:iv,:,:,:), & - tamm_dancoff = tamm_dancoff, & - scale_exchange = scale_exch, & - scale_coulomb = scale_exch) + if (umrsf ) then + int2_udata_st = int2_umrsf_data_t( & + d3 = mrsf_density(:iv,:,:,:), & + tamm_dancoff = tamm_dancoff, & + scale_exchange = scale_exch, & + scale_coulomb = scale_exch) + call int2_driver%run( & + int2_udata_st, & + cam = dft.and.infos%dft%cam_flag, & + alpha = infos%tddft%cam_alpha, & + alpha_coulomb = infos%tddft%cam_alpha, & + beta = infos%tddft%cam_beta, & + beta_coulomb = infos%tddft%cam_beta, & + mu = infos%tddft%cam_mu) + + fmrst2 => int2_udata_st%f3(:,:,:,:,1) ! ado2v, ado1v, adco1, adco2, ao21v, aco12, agdlr + + else + int2_data_st = int2_mrsf_data_t( & + d3 = mrsf_density(:iv,:,:,:), & + tamm_dancoff = tamm_dancoff, & + scale_exchange = scale_exch, & + scale_coulomb = scale_exch) call int2_driver%run( & int2_data_st, & @@ -401,16 +474,39 @@ subroutine tdhf_mrsf_energy(infos) fmrst2 => int2_data_st%f3(:,:,:,:,1) ! ado2v, ado1v, adco1, adco2, ao21v, aco12, agdlr + endif + ! Scaling factor if triplet - if (mrst==3) fmrst2(:,1:6,:,:) = -fmrst2(:,1:6,:,:) + if (umrsf .and. mrst==3) then + fmrst2(:,1:10,:,:) = -fmrst2(:,1:10,:,:) + else if (mrst==3) then + fmrst2(:,1:6,:,:) = -fmrst2(:,1:6,:,:) + endif ! Spin pair coupling - if (infos%tddft%spc_coco /= infos%tddft%hfscale) & - fmrst2(:,6,:,:) = fmrst2(:,6,:,:) * infos%tddft%spc_coco / infos%tddft%hfscale - if (infos%tddft%spc_ovov /= infos%tddft%hfscale) & - fmrst2(:,5,:,:) = fmrst2(:,5,:,:) * infos%tddft%spc_ovov / infos%tddft%hfscale - if (infos%tddft%spc_coov /= infos%tddft%hfscale) & - fmrst2(:,1:4,:,:) = fmrst2(:,1:4,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + if (umrsf) then + + if (infos%tddft%spc_coco /= infos%tddft%hfscale) & + fmrst2(:,10,:,:) = fmrst2(:,10,:,:) * infos%tddft%spc_coco / infos%tddft%hfscale + if (infos%tddft%spc_ovov /= infos%tddft%hfscale) & + fmrst2(:,9,:,:) = fmrst2(:,9,:,:) * infos%tddft%spc_ovov / infos%tddft%hfscale + if (infos%tddft%spc_coov /= infos%tddft%hfscale) & + fmrst2(:,1,:,:) = fmrst2(:,1,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + fmrst2(:,2,:,:) = fmrst2(:,2,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + fmrst2(:,3,:,:) = fmrst2(:,3,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + fmrst2(:,4,:,:) = fmrst2(:,4,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + fmrst2(:,5,:,:) = fmrst2(:,5,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + fmrst2(:,6,:,:) = fmrst2(:,6,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + fmrst2(:,7,:,:) = fmrst2(:,7,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + fmrst2(:,8,:,:) = fmrst2(:,8,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + else + if (infos%tddft%spc_coco /= infos%tddft%hfscale) & + fmrst2(:,6,:,:) = fmrst2(:,6,:,:) * infos%tddft%spc_coco / infos%tddft%hfscale + if (infos%tddft%spc_ovov /= infos%tddft%hfscale) & + fmrst2(:,5,:,:) = fmrst2(:,5,:,:) * infos%tddft%spc_ovov / infos%tddft%hfscale + if (infos%tddft%spc_coov /= infos%tddft%hfscale) & + fmrst2(:,1:4,:,:) = fmrst2(:,1:4,:,:) * infos%tddft%spc_coov / infos%tddft%hfscale + endif else if (mrst==5) then @@ -436,7 +532,11 @@ subroutine tdhf_mrsf_energy(infos) if (mrst==1 .or. mrst==3) then ! Product (A-B)*X - call mrsfmntoia(infos, fmrst2(iv,:,:,:), amo, mo_a, mo_b, ivec) + if (umrsf) then + call umrsfmntoia(infos, fmrst2(iv,:,:,:), amo, mo_a, mo_b, ivec) + else + call mrsfmntoia(infos, fmrst2(iv,:,:,:), amo, mo_a, mo_b, ivec) + endif call iatogen(bvec_mo(:,ivec), wrk1, nocca, noccb) @@ -530,7 +630,9 @@ subroutine tdhf_mrsf_energy(infos) call get_mrsf_transition_density(infos,trden(:,:,ist,jst), bvec_mo, ist, jst) end do end do - squared_S(:) = 0.0_dp + wrk1 = 0.0_dp + call sfdmat(bvec_mo(:,ist),wrk1,mo_a,ta,tb,nocca,noccb) + squared_S(:) = get_spin_square(dmat_a,dmat_b,ta,tb,wrk1,Smat,noccb,nocca) call get_mrsf_transitions(trans, nocca, noccb, nbf) write(*,'(/,2x,35("="),/,2x,& &"Spin-adapted spin-flip excitations",/,2x,35("="))') diff --git a/source/scf.F90 b/source/scf.F90 index 16f0642..f5d870c 100644 --- a/source/scf.F90 +++ b/source/scf.F90 @@ -1002,6 +1002,10 @@ subroutine scf_driver(basis, infos, molGrid) call int2_driver%pe%bcast(mo_b, size(mo_b)) call int2_driver%pe%bcast(mo_energy_b, size(mo_energy_b)) end if + if (scf_type == scf_uhf) then + call get_ab_initio_orbital(pfock(:,1), mo_a, mo_energy_a, qmat) + call get_ab_initio_orbital(pfock(:,2), mo_b, mo_energy_b, qmat) + endif !---------------------------------------------------------------------------- ! Save Final Fock and Density Matrices diff --git a/source/tdhf_mrsf_lib.F90 b/source/tdhf_mrsf_lib.F90 index 84b977c..25aea7f 100644 --- a/source/tdhf_mrsf_lib.F90 +++ b/source/tdhf_mrsf_lib.F90 @@ -21,6 +21,14 @@ module tdhf_mrsf_lib end type + type, extends(int2_mrsf_data_t) :: int2_umrsf_data_t + + contains + + procedure :: update => int2_umrsf_data_t_update + + end type + contains !############################################################################### @@ -39,7 +47,7 @@ subroutine int2_mrsf_data_t_parallel_start(this, basis, nthreads) this%nfocks = ubound(this%d3,1) this%nthreads = nthreads nsh = basis%nshell - nmatrix = 7 ! spin pair copuling A': bo2v, bo1v, bco1, bco2, o21v, co12; A: ball + nmatrix = ubound(this%d3, 2) ! 7 ! spin pair copuling A': bo2v, bo1v, bco1, bco2, o21v, co12; A: ball if (this%cur_pass == 1) then if (allocated(this%f3)) deallocate(this%f3) @@ -99,9 +107,12 @@ subroutine int2_mrsf_data_t_init_screen(this, basis) class(int2_mrsf_data_t), target, intent(inout) :: this type(basis_set), intent(in) :: basis + integer :: sized + + sized = ubound(this%d3,2) ! Form shell density - call shell_den_screen_mrsf(this%dsh, this%d3(:,7,:,:), basis) + call shell_den_screen_mrsf(this%dsh, this%d3(:,sized,:,:), basis) this%max_den = maxval(abs(this%dsh)) end subroutine @@ -156,6 +167,8 @@ subroutine int2_mrsf_data_t_update(this, buf) nf => this%nfocks & ) +!v write(*,*) 'MRSF UPDATE 2d pass =', this%cur_pass + do n = 1, buf%ncur i = buf%ids(1,n) j = buf%ids(2,n) @@ -196,6 +209,7 @@ subroutine int2_mrsf_data_t_update(this, buf) f3(1:nf,7,j,l) = f3(1:nf,7,j,l) - xval*d3(1:nf,7,i,k) f3(1:nf,7,l,j) = f3(1:nf,7,l,j) - xval*d3(1:nf,7,k,i) end if + end do end associate @@ -203,6 +217,107 @@ subroutine int2_mrsf_data_t_update(this, buf) end subroutine +subroutine int2_umrsf_data_t_update(this, buf) + + use io_constants, only: iw + + implicit none + logical :: debug_mode + class(int2_umrsf_data_t), intent(inout) :: this + type(int2_storage_t), intent(inout) :: buf + integer :: i, j, k, l, n + real(kind=dp) :: val, xval, cval + integer :: mythread + + mythread = buf%thread_id + + debug_mode = .True. + + if (.not.this%tamm_dancoff) return + + associate ( f3 => this%f3(:,:,:,:,mythread), & + d3 => this%d3, & + nf => this%nfocks & + ) + + + do n = 1, buf%ncur + i = buf%ids(1,n) + j = buf%ids(2,n) + k = buf%ids(3,n) + l = buf%ids(4,n) + val = buf%ints(n) + + + xval = val * this%scale_exchange + cval = val * this%scale_coulomb + + if (this%cur_pass==1) then + ! --- Coulomb-like updates (was :4 -> now :8 (alpha/beta pairs)) --- + f3(:nf,1:8,i,j) = f3(:nf,1:8,i,j) + cval*d3(:nf,1:8,k,l) ! (ij|lk) + f3(:nf,1:8,k,l) = f3(:nf,1:8,k,l) + cval*d3(:nf,1:8,i,j) ! (kl|ji) + f3(:nf,1:8,i,j) = f3(:nf,1:8,i,j) + cval*d3(:nf,1:8,l,k) ! (ij|kl) + f3(:nf,1:8,l,k) = f3(:nf,1:8,l,k) + cval*d3(:nf,1:8,i,j) ! (lk|ji) + f3(:nf,1:8,j,i) = f3(:nf,1:8,j,i) + cval*d3(:nf,1:8,k,l) ! (ji|lk) + f3(:nf,1:8,k,l) = f3(:nf,1:8,k,l) + cval*d3(:nf,1:8,j,i) ! (kl|ij) + f3(:nf,1:8,j,i) = f3(:nf,1:8,j,i) + cval*d3(:nf,1:8,l,k) ! (ji|kl) + f3(:nf,1:8,l,k) = f3(:nf,1:8,l,k) + cval*d3(:nf,1:8,j,i) ! (lk|ij) + ! --- Exchange-like updates (was :7 -> now :11 (all types incl alpha/beta)) --- + f3(:nf,1:8,i,k) = f3(:nf,1:8,i,k) - xval*d3(:nf,1:8,j,l) ! (ij|lk) + f3(:nf,1:8,k,i) = f3(:nf,1:8,k,i) - xval*d3(:nf,1:8,l,j) ! (kl|ji) + f3(:nf,1:8,i,l) = f3(:nf,1:8,i,l) - xval*d3(:nf,1:8,j,k) ! (ij|kl) + f3(:nf,1:8,l,i) = f3(:nf,1:8,l,i) - xval*d3(:nf,1:8,k,j) ! (lk|ji) + f3(:nf,1:8,j,k) = f3(:nf,1:8,j,k) - xval*d3(:nf,1:8,i,l) ! (ji|lk) + f3(:nf,1:8,k,j) = f3(:nf,1:8,k,j) - xval*d3(:nf,1:8,l,i) ! (kl|ij) + f3(:nf,1:8,j,l) = f3(:nf,1:8,j,l) - xval*d3(:nf,1:8,i,k) ! (ji|kl) + f3(:nf,1:8,l,j) = f3(:nf,1:8,l,j) - xval*d3(:nf,1:8,k,i) ! (lk|ij) + + f3(:nf,9:10,i,l) = f3(:nf,9:10,i,l) - xval*d3(:nf,9:10,k,j) ! + f3(:nf,9:10,l,i) = f3(:nf,9:10,l,i) - xval*d3(:nf,9:10,j,k) ! + f3(:nf,9:10,k,j) = f3(:nf,9:10,k,j) - xval*d3(:nf,9:10,i,l) ! + f3(:nf,9:10,j,k) = f3(:nf,9:10,j,k) - xval*d3(:nf,9:10,l,i) ! + f3(:nf,9:10,i,k) = f3(:nf,9:10,i,k) - xval*d3(:nf,9:10,l,j) ! + f3(:nf,9:10,k,i) = f3(:nf,9:10,k,i) - xval*d3(:nf,9:10,j,l) ! + f3(:nf,9:10,l,j) = f3(:nf,9:10,l,j) - xval*d3(:nf,9:10,i,k) ! + f3(:nf,9:10,j,l) = f3(:nf,9:10,j,l) - xval*d3(:nf,9:10,k,i) ! + + f3(1:nf,11,i,k) = f3(1:nf,11,i,k) - xval*d3(1:nf,11,j,l) + f3(1:nf,11,k,i) = f3(1:nf,11,k,i) - xval*d3(1:nf,11,l,j) + f3(1:nf,11,i,l) = f3(1:nf,11,i,l) - xval*d3(1:nf,11,j,k) + f3(1:nf,11,l,i) = f3(1:nf,11,l,i) - xval*d3(1:nf,11,k,j) + f3(1:nf,11,j,k) = f3(1:nf,11,j,k) - xval*d3(1:nf,11,i,l) + f3(1:nf,11,k,j) = f3(1:nf,11,k,j) - xval*d3(1:nf,11,l,i) + f3(1:nf,11,j,l) = f3(1:nf,11,j,l) - xval*d3(1:nf,11,i,k) + f3(1:nf,11,l,j) = f3(1:nf,11,l,j) - xval*d3(1:nf,11,k,i) + + else if (this%cur_pass==2) then + ! In pass 2 only agdlr was updated in scalar version (col 7). + f3(1:nf,11,i,k) = f3(1:nf,11,i,k) - xval*d3(1:nf,11,j,l) + f3(1:nf,11,k,i) = f3(1:nf,11,k,i) - xval*d3(1:nf,11,l,j) + f3(1:nf,11,i,l) = f3(1:nf,11,i,l) - xval*d3(1:nf,11,j,k) + f3(1:nf,11,l,i) = f3(1:nf,11,l,i) - xval*d3(1:nf,11,k,j) + f3(1:nf,11,j,k) = f3(1:nf,11,j,k) - xval*d3(1:nf,11,i,l) + f3(1:nf,11,k,j) = f3(1:nf,11,k,j) - xval*d3(1:nf,11,l,i) + f3(1:nf,11,j,l) = f3(1:nf,11,j,l) - xval*d3(1:nf,11,i,k) + f3(1:nf,11,l,j) = f3(1:nf,11,l,j) - xval*d3(1:nf,11,k,i) + ! Here agdlr is column 11 (spin-independent), update only that. + end if + + end do + +! if (debug_mode ) then +! write(iw,*) 'UPDATE' +! write(iw,*) 'adco2a 1 1-5 1', f3(1,7,1:5,1) +! write(iw,*) 'agdlr 1 1 1-5', f3(1,11,1,1:5) +! write(iw,*) this%scale_exchange, this%scale_coulomb !xval, cval +! endif + + end associate + + buf%ncur = 0 + +end subroutine int2_umrsf_data_t_update + !############################################################################### !############################################################################### @@ -288,7 +403,7 @@ subroutine mrinivec(infos,ea,eb,bvec_mo,xm,nvec) end do end do - if (debug_mode) then + if (debug_mode .and. .false.) then write(iw,'("print xm(xvec_dim) ordering")') do i = 1, xvec_dim write(iw,'(a,i5,f20.10,i5)') 'i,xm(ij)=', i, xm(i) @@ -324,7 +439,7 @@ subroutine mrinivec(infos,ea,eb,bvec_mo,xm,nvec) end do end do - if (debug_mode) then + if (debug_mode .and. .false.) then write(iw,'("print xm(xvec_dim) ordering")') do i = 1, xvec_dim write(iw,'(a,i5,f20.10,i5)') 'i,xm(ij)=', i, xm(i) @@ -453,119 +568,136 @@ subroutine mrsfcbc(infos,va,vb,bvec,fmrsf) return end subroutine mrsfcbc -! subroutine umrsfcbc(infos, va, vb, bvec, mrsf_density) - -! use messages, only: show_message, with_abort -! use types, only: information -! use io_constants, only: iw -! use precision, only: dp - -! implicit none - -! type(information), intent(in) :: infos -! real(kind=dp), intent(in), dimension(:,:) :: & -! va, vb, bvec -! real(kind=dp), intent(inout), target, dimension(:,:,:) :: & -! mrsf_density - -! real(kind=dp), allocatable, dimension(:,:) :: & -! tmp, tmp1, tmp2 -! real(kind=dp), pointer, dimension(:,:) :: & -! bo2va, bo2vb, bo1va, bo1vb, bco1a, bco1b, & -! bco2a, bco2b, ball, co12, o21v -! integer :: nocca, noccb, mrst, i, j, m, nbf, lr1, lr2, ok -! logical :: debug_mode -! real(kind=dp), parameter :: isqrt2 = 1.0_dp/sqrt(2.0_dp) - -! ball => mrsf_density(11,:,:) -! bo2va => mrsf_density(1,:,:) -! bo2vb => mrsf_density(2,:,:) -! bo1va => mrsf_density(3,:,:) -! bo1vb => mrsf_density(4,:,:) -! bco1a => mrsf_density(5,:,:) -! bco1b => mrsf_density(6,:,:) -! bco2a => mrsf_density(7,:,:) -! bco2b => mrsf_density(8,:,:) -! o21v => mrsf_density(9,:,:) -! co12 => mrsf_density(10,:,:) - -! nbf = infos%basis%nbf -! nocca = infos%mol_prop%nelec_A -! noccb = infos%mol_prop%nelec_B -! mrst = infos%tddft%mult -! debug_mode = infos%tddft%debug_mode - -! lr1 = nocca-1 -! lr2 = nocca -! allocate(tmp(nbf,nbf), & -! tmp1(nbf,4), & -! tmp2(nbf,4), & -! source=0.0_dp, stat=ok) -! if( ok/=0 ) call show_message('Cannot allocate memory',with_abort) - -! do j = nocca+1, nbf -! tmp1(:,1) = tmp1(:,1)+va(:,j)*bvec(nocca,j) -! tmp1(:,2) = tmp1(:,2)+vb(:,j)*bvec(nocca,j) -! tmp1(:,3) = tmp1(:,3)+va(:,j)*bvec(nocca-1,j) -! tmp1(:,4) = tmp1(:,4)+vb(:,j)*bvec(nocca-1,j) -! end do - -! do i = 1, nocca-2 -! tmp2(:,1) = tmp2(:,1)+va(:,i)*bvec(i,nocca-1) -! tmp2(:,2) = tmp2(:,2)+vb(:,i)*bvec(i,nocca-1) -! tmp2(:,3) = tmp2(:,3)+va(:,i)*bvec(i,nocca) -! tmp2(:,4) = tmp2(:,4)+vb(:,i)*bvec(i,nocca) -! end do - -! do m = 1, nbf -! ball(:,m) = ball(:,m)+tmp1(m,2)*va(:,nocca) & -! +tmp1(m,4)*va(:,nocca-1) & -! +tmp2(:,1)*vb(m,nocca-1) & -! +tmp2(:,3)*vb(m,nocca) - -! bo2va(:,m) = bo2va(:,m)+tmp1(m,1)*va(:,nocca) -! bo2vb(:,m) = bo2vb(:,m)+tmp1(m,2)*vb(:,nocca) -! bo1va(:,m) = bo1va(:,m)+tmp1(m,3)*va(:,nocca-1) -! bo1vb(:,m) = bo1vb(:,m)+tmp1(m,4)*vb(:,nocca-1) -! o21v(:,m) = o21v(:,m)+tmp1(m,2)*va(:,nocca-1) & -! -tmp1(m,4)*va(:,nocca) - -! bco1a(:,m) = bco1a(:,m)+tmp2(:,1)*va(m,nocca-1) -! bco1b(:,m) = bco1b(:,m)+tmp2(:,2)*vb(m,nocca-1) -! bco2a(:,m) = bco2a(:,m)+tmp2(:,3)*va(m,nocca) -! bco2b(:,m) = bco2b(:,m)+tmp2(:,4)*vb(m,nocca) -! co12(:,m) = co12(:,m)+tmp2(:,1)*vb(m,nocca) & -! -tmp2(:,3)*vb(m,nocca-1) -! end do - -! call dgemm('n','t', nbf, nocca-2, nbf-nocca, & -! 1.0_dp, vb(:,nocca+1), nbf, & -! bvec(:,nocca+1), nbf, & -! 0.0_dp, tmp, nbf) - -! call dgemm('n','t', nbf, nbf, nocca-2, & -! 1.0_dp, va, nbf, & -! tmp, nbf, & -! 1.0_dp, ball, nbf) - -! if (mrst==1) then -! do m = 1, nbf -! ball(:,m) = ball(:,m) & -! +va(:,noca)*bvec(noca,noca-1)*vb(m,noca-1) & -! +va(:,noca-1)*bvec(noca-1,noca)*vb(m,noca) & -! +(va(:,noca-1)*vb(m,noca-1)-va(:,noca)*vb(m,noca)) & -! *bvec(noca-1,noca-1)*isqrt2 -! end do -! elseif (mrsft) then -! do m = 1, nbf -! ball(:,m) = ball(:,m) -! +(va(:,noca-1)*vb(m,noca-1)+va(:,noca)*vb(m,noca)) -! *bvec(noca-1,noca-1)*sqrt2 -! end do -! endif - -! return -! end subroutine umrsfcbc + subroutine umrsfcbc(infos, va, vb, bvec, mrsf_density) + + use messages, only: show_message, with_abort + use types, only: information + use io_constants, only: iw + use precision, only: dp + + implicit none + + type(information), intent(in) :: infos + real(kind=dp), intent(in), dimension(:,:) :: & + va, vb, bvec + real(kind=dp), intent(inout), target, dimension(:,:,:) :: & + mrsf_density + + real(kind=dp), allocatable, dimension(:,:) :: & + tmp, tmp1, tmp2 + real(kind=dp), pointer, dimension(:,:) :: & + bo2va, bo2vb, bo1va, bo1vb, bco1a, bco1b, & + bco2a, bco2b, ball, co12, o21v + integer :: nocca, noccb, mrst, i, j, m, nbf, lr1, lr2, ok + logical :: debug_mode + real(kind=dp), parameter :: isqrt2 = 1.0_dp/sqrt(2.0_dp) + + ball => mrsf_density(11,:,:) + bo2va => mrsf_density(1,:,:) + bo2vb => mrsf_density(2,:,:) + bo1va => mrsf_density(3,:,:) + bo1vb => mrsf_density(4,:,:) + bco1a => mrsf_density(5,:,:) + bco1b => mrsf_density(6,:,:) + bco2a => mrsf_density(7,:,:) + bco2b => mrsf_density(8,:,:) + o21v => mrsf_density(9,:,:) + co12 => mrsf_density(10,:,:) + + nbf = infos%basis%nbf + nocca = infos%mol_prop%nelec_A + noccb = infos%mol_prop%nelec_B + mrst = infos%tddft%mult + debug_mode = infos%tddft%debug_mode + + lr1 = nocca-1 + lr2 = nocca + allocate(tmp(nbf,nbf), & + tmp1(nbf,4), & + tmp2(nbf,4), & + source=0.0_dp, stat=ok) + if( ok/=0 ) call show_message('Cannot allocate memory',with_abort) + + do j = nocca+1, nbf + tmp1(:,1) = tmp1(:,1)+va(:,j)*bvec(nocca,j) + tmp1(:,2) = tmp1(:,2)+vb(:,j)*bvec(nocca,j) + tmp1(:,3) = tmp1(:,3)+va(:,j)*bvec(nocca-1,j) + tmp1(:,4) = tmp1(:,4)+vb(:,j)*bvec(nocca-1,j) + end do + + do i = 1, nocca-2 + tmp2(:,1) = tmp2(:,1)+va(:,i)*bvec(i,nocca-1) + tmp2(:,2) = tmp2(:,2)+vb(:,i)*bvec(i,nocca-1) + tmp2(:,3) = tmp2(:,3)+va(:,i)*bvec(i,nocca) + tmp2(:,4) = tmp2(:,4)+vb(:,i)*bvec(i,nocca) + end do + + do m = 1, nbf + ball(:,m) = ball(:,m)+tmp1(m,2)*va(:,nocca) & + +tmp1(m,4)*va(:,nocca-1) & + +tmp2(:,1)*vb(m,nocca-1) & + +tmp2(:,3)*vb(m,nocca) + + bo2va(:,m) = bo2va(:,m)+tmp1(m,1)*va(:,nocca) + bo2vb(:,m) = bo2vb(:,m)+tmp1(m,2)*vb(:,nocca) + bo1va(:,m) = bo1va(:,m)+tmp1(m,3)*va(:,nocca-1) + bo1vb(:,m) = bo1vb(:,m)+tmp1(m,4)*vb(:,nocca-1) + o21v(:,m) = o21v(:,m)+tmp1(m,2)*va(:,nocca-1) & + -tmp1(m,4)*va(:,nocca) + + bco1a(:,m) = bco1a(:,m)+tmp2(:,1)*va(m,nocca-1) + bco1b(:,m) = bco1b(:,m)+tmp2(:,2)*vb(m,nocca-1) + bco2a(:,m) = bco2a(:,m)+tmp2(:,3)*va(m,nocca) + bco2b(:,m) = bco2b(:,m)+tmp2(:,4)*vb(m,nocca) + co12(:,m) = co12(:,m)+tmp2(:,1)*vb(m,nocca) & + -tmp2(:,3)*vb(m,nocca-1) + end do + + call dgemm('n','t', nbf, nocca-2, nbf-nocca, & + 1.0_dp, vb(:,nocca+1), nbf, & + bvec(:,nocca+1), nbf, & + 0.0_dp, tmp, nbf) + + call dgemm('n','t', nbf, nbf, nocca-2, & + 1.0_dp, va, nbf, & + tmp, nbf, & + 1.0_dp, ball, nbf) + + if (mrst==1) then + do m = 1, nbf + ball(:,m) = ball(:,m) & + +va(:,lr2)*bvec(lr2,lr1)*vb(m,lr1) & + +va(:,lr1)*bvec(lr1,lr2)*vb(m,lr2) & + +(va(:,lr1)*vb(m,lr1)-va(:,lr2)*vb(m,lr2)) & + *bvec(lr1,lr1)*isqrt2 + end do + elseif (mrst==3) then + do m = 1, nbf + ball(:,m) = ball(:,m) & + +(va(:,lr1)*vb(m,lr1)+va(:,lr2)*vb(m,lr2)) & + *bvec(lr1,lr1)*isqrt2 + end do + endif + if (debug_mode) then + write(iw,*) 'UMRSFCBC' + write(iw,*) 'Check sum = va', sum(abs(va)) + write(iw,*) 'Check sum = vb', sum(abs(vb)) + write(iw,*) 'Check sum = bvec', sum(abs(bvec)) + write(iw,*) 'Check sum = ball', sum(abs(ball)) + write(iw,*) 'Check sum = o21v', sum(abs(o21v)) + write(iw,*) 'Check sum = co12', sum(abs(co12)) + write(iw,*) 'Check sum = bo2va', sum(abs(bo2va)) + write(iw,*) 'Check sum = bo2vb', sum(abs(bo2vb)) + write(iw,*) 'Check sum = bo1va', sum(abs(bo1va)) + write(iw,*) 'Check sum = bo1vb', sum(abs(bo1vb)) + write(iw,*) 'Check sum = bco1a', sum(abs(bco1a)) + write(iw,*) 'Check sum = bco1b', sum(abs(bco1b)) + write(iw,*) 'Check sum = bco2a', sum(abs(bco2a)) + write(iw,*) 'Check sum = bco2b', sum(abs(bco2b)) + end if + deallocate(tmp,tmp1, tmp2) + return + end subroutine umrsfcbc subroutine mrsfmntoia(infos, fmrsf, pmo, va, vb, ivec) @@ -673,6 +805,7 @@ subroutine mrsfmntoia(infos, fmrsf, pmo, va, vb, ivec) end do if (debug_mode) then + write(iw,*) 'MNTOIA' write(iw,*) 'Check sum = ivec', ivec write(iw,*) 'Check sum = agdlr', sum(abs(agdlr)) write(iw,*) 'Check sum = ao21v', sum(abs(ao21v)) @@ -681,13 +814,184 @@ subroutine mrsfmntoia(infos, fmrsf, pmo, va, vb, ivec) write(iw,*) 'Check sum = ado1v', sum(abs(ado1v)) write(iw,*) 'Check sum = adco1', sum(abs(adco1)) write(iw,*) 'Check sum = adco2', sum(abs(adco2)) - write(iw,*) 'Check sum = pmo', sum(abs(pmo(:,ivec))) + write(iw,*) 'Check sum = pmo', sum(abs(pmo(:,ivec))) end if return end subroutine mrsfmntoia +subroutine umrsfmntoia(infos, fmrsf, pmo, va, vb, ivec) + + use precision, only: dp + use types, only: information + use messages, only: show_message, with_abort + use io_constants, only: iw + + implicit none + + type(information), intent(in) :: infos + real(kind=dp), intent(in), target, dimension(:,:,:) :: & + fmrsf + real(kind=dp), intent(out), dimension(:,:) :: pmo + real(kind=dp), intent(in), dimension(:,:) :: va, vb + integer, intent(in) :: ivec + + real(kind=dp), allocatable :: & + scr(:,:), tmp(:), wrk(:,:), tmp2(:) + real(kind=dp), pointer, dimension(:,:) :: & + adco1a, adco1b, adco2a, adco2b, & + ado1va, ado1vb, ado2va,ado2vb, agdlr, aco12, ao21v + integer :: noca, nocb, mrst, i, ij, & + j, lr1, lr2, nbf, ok, ni, nj + real(kind=dp), parameter :: zero = 0.0_dp + real(kind=dp), parameter :: one = 1.0_dp + real(kind=dp), parameter :: half = 0.5_dp + real(kind=dp), parameter :: sqrt2 = 1.0_dp/sqrt(2.0_dp) + real(kind=dp) :: dumn + logical :: debug_mode + + nbf = infos%basis%nbf + mrst = infos%tddft%mult + noca = infos%mol_prop%nelec_a + nocb = infos%mol_prop%nelec_b + debug_mode = infos%tddft%debug_mode + + allocate(tmp(nbf), scr(nbf,nbf), wrk(nbf,nbf), tmp2(nbf), source=0.0_dp, stat=ok) + if (ok /= 0) call show_message('Cannot allocate memory', with_abort) + + dumn = 0.0_dp + + agdlr => fmrsf(11,:,:) + + ado2va => fmrsf(1,:,:) + ado2vb => fmrsf(2,:,:) + + ado1va => fmrsf(3,:,:) + ado1vb => fmrsf(4,:,:) + + adco1a => fmrsf(5,:,:) + adco1b => fmrsf(6,:,:) + + adco2a => fmrsf(7,:,:) + adco2b => fmrsf(8,:,:) + + ao21v => fmrsf(9,:,:) + aco12 => fmrsf(10,:,:) + + lr1 = noca-1 + lr2 = noca + + call dgemm('t','n',nbf,nbf,nbf, & + one, va, nbf, & + agdlr,nbf, & + zero, wrk, nbf) + call dgemm('n','n',nbf,nbf,nbf, & + one, wrk, nbf, & + vb, nbf, & + zero, scr, nbf) + ! 1 + ! ----- (m,n) to (i+,n) ----- + wrk = scr + pmo(:,ivec) = 0.0_dp +! 3 + j = lr2 + do i=1, lr1-1 + dumn = 0.0_dp + do ni = 1, nbf + do nj = 1, nbf + dumn = dumn + va(ni, i) * va(nj, j) * ado1va(ni, nj) * half & + & + vb(ni, i) * vb(nj, j) * ado1vb(ni, nj) * half & + & + va(ni, i) * vb(nj, j-1) * aco12(ni, nj) + enddo + enddo + wrk(i,j) = wrk(i,j) + dumn + enddo +! 4 + j = lr1 + do i=1,lr1-1 + dumn = 0.0_dp + do ni=1,nbf + do nj=1,nbf + dumn = dumn + va(ni, i) * va(nj, j) * ado2va(ni, nj) * half & + & + vb(ni, i) * vb(nj, j) * ado2vb(ni, nj) * half & + & - va(ni, i) * vb(nj, j+1) * aco12(ni, nj) + enddo + enddo + wrk(i,j) = wrk(i,j) + dumn + enddo +! 5 + i = lr1 + do j=lr2+1, nbf + dumn = 0.0_dp + do ni=1,nbf + do nj=1,nbf + dumn = dumn + va(nj, j) * va(ni, i) * adco2a(ni, nj) * half & + & + vb(nj, j) * vb(ni, i) * adco2b(ni, nj) * half & + & + vb(nj, j) * va(ni, i+1) * ao21v(ni, nj) + enddo + enddo + wrk(i,j) = wrk(i,j) + dumn + enddo +! 6 + i = lr2 + do j=lr2+1, nbf + dumn = 0.0_dp + do ni=1,nbf + do nj=1,nbf + dumn = dumn + va(nj, j) * va(ni, i) * adco1a(ni, nj) * half & + & + vb(nj, j) * vb(ni, i) * adco1b(ni, nj) * half & + & - vb(nj, j) * va(ni, i-1) * ao21v(ni, nj) + enddo + enddo + wrk(i,j) = wrk(i,j) + dumn + enddo + + if (mrst==1) then + wrk(lr1,lr1) = (scr(lr1,lr1)-scr(lr2,lr2))*sqrt2 + wrk(lr2,lr2) = 0.0_dp + else if (mrst==3) then + wrk(lr1,lr1) = (scr(lr1,lr1)+scr(lr2,lr2))*sqrt2 + wrk(lr2,lr1) = 0.0_dp + wrk(lr1,lr2) = 0.0_dp + wrk(lr2,lr2) = 0.0_dp + end if + + pmo(:,ivec) = 0.0_dp + + if (debug_mode) then + write(iw,*) 'UMRSFMNTOIA wrk(1:5,1:5)' + write(iw,*) wrk(1:5,1:5) + endif + + ij = 0 + do j = nocb+1, nbf + do i = 1, noca + ij = ij+1 + pmo(ij,ivec) = pmo(ij,ivec) + wrk(i,j) + end do + end do + + if (debug_mode) then + write(iw,*) 'UMRSFMNTOIA' + write(iw,*) 'Check sum = ivec', ivec + write(iw,*) 'Check sum = agdlr', sum(abs(agdlr)) + write(iw,*) 'Check sum = ao21v', sum(abs(ao21v)) + write(iw,*) 'Check sum = ado2vb', sum(abs(ado2vb)) + write(iw,*) 'Check sum = ado2va', sum(abs(ado2va)) + write(iw,*) 'Check sum = aco12', sum(abs(aco12)) + write(iw,*) 'Check sum = ado1va', sum(abs(ado1va)) + write(iw,*) 'Check sum = ado1vb', sum(abs(ado1vb)) + write(iw,*) 'Check sum = adco1a', sum(abs(adco1a)) + write(iw,*) 'Check sum = adco1b', sum(abs(adco1b)) + write(iw,*) 'Check sum = adco2a', sum(abs(adco2a)) + write(iw,*) 'Check sum = adco2b', sum(abs(adco2b)) + write(iw,*) 'Check sum = pmo', sum(abs(pmo(:,ivec))) + end if + + return +end subroutine umrsfmntoia + subroutine mrsfesum(infos, wrk, fij, fab, pmo, iv) use precision, only: dp @@ -1737,4 +2041,272 @@ subroutine get_trans_den(trden, xv12i, xv12j, noca, nocb, nvirb) end subroutine + !> @brief Jacobi pair-rotations of MO based on off-diagonal elements of S_mo (overlap matrix) + !> @author Vladimir Yu. Makhnev + !> @date October 2025 + subroutine get_jacobi(infos, v_a, e_a, v_b, e_b, s_ao,n_occ,work, s_mo, isegm) + + use precision, only: dp + use io_constants, only: iw + use types, only: information + + implicit none + + ! Input/output parameters + type(information), intent(in) :: infos + real(kind=dp), intent(in), dimension(:,:) :: v_a, v_b + real(kind=dp), intent(in), dimension(:) :: e_a, e_b + real(kind=dp), intent(in), dimension(:,:) :: s_ao + integer, intent(in) :: n_occ, isegm + real(kind=dp), intent(inout), dimension(:,:) :: s_mo + real(kind=dp), intent(inout), dimension(:,:) :: work + + ! Local variables + integer :: i, j, k, ip1, nbf, nmo + integer :: p_start, p_end, q_start + integer :: p, q, iterj + + integer :: max_idx, max_iter, i_max, j_max + real(kind=dp) :: max_overlap, overlap, diag_temp, thresh + real(kind=dp) :: max_off + logical, allocatable :: reordered(:) + real(kind=dp), parameter :: go2ev = 27.211386245988d+00 + logical :: u_mrsf + logical :: dgprint + logical :: if_conv + + INTEGER :: c0,c1,rate + CALL SYSTEM_CLOCK(c0, rate) + +! u_mrsf = infos%tddft%u_mrsf + u_mrsf = .true. +! thresh = infos%tddft%jacobi_conv +! thresh = 1e-4 + + if (u_mrsf .eqv. .false.) return + + dgprint = .false. + + if_conv=.false. + + THRESH = 1d-3 + + nbf = size(v_a, 1) + nmo = size(v_a, 2) + + write(iw,'(A)') ' ++++++++++++++++++++++++++++++++++++++++' + write(iw,'(A)') ' MODULE: HF_DFT_Energy' + write(iw,'(A)') ' Rotation MO orbitls (Jacobi)' + write(iw,'(A)') ' ++++++++++++++++++++++++++++++++++++++++' + + ! Calculate overlap between previous and current MOs: s_mo = v_prev^T * s_ao * v_curr + call dgemm('t', 'n', nbf, nbf, nbf, 1.0_dp, v_a, nbf, s_ao, nbf, 0.0_dp, work, nbf) + call dgemm('n', 'n', nbf, nbf, nbf, 1.0_dp, work, nbf, v_b, nbf, 0.0_dp, s_mo, nbf) + + ! Normalize columns to ensure proper comparison + do i = 1, nbf + s_mo(:,i) = s_mo(:,i) / max(norm2(s_mo(:,i)), 1.0e-10_dp) + end do + + if (dgprint) then + write(iw,'(A)') '-----------------------------------------' + write(iw,'(A)') 'Diagonal elements of overlap matrix (BEFORE ROTATIONS)' + write(iw,'(A)') '-----------------------------------------' + write(iw,'(A)') '# orb. A_i, eV B_i, eV A_i × B_i Overlap' + write(iw,'(A)') '-----------------------------------------' + do i = 1, nmo + write(iw,'(I5,3F12.6)') i, e_a(i)*go2ev, e_b(i)*go2ev, s_mo(i,i) + enddo + write(iw,'(A)') '-----------------------------------------' + endif + + if (isegm .eq. 0) then + P_START = N_occ-1 + P_END = 2 + Q_START = 1 + MAX_ITER = 10000 + ELSE IF (ISEGM .EQ. 1) THEN + P_START = nmo + P_END = N_occ+1 + Q_START = N_occ + MAX_ITER = 10000 + else + write(iw, *) "WRONG ISEGM" + endif + + DO ITERJ = 1, MAX_ITER + + MAX_OFF = 0.0D0 + I_MAX = -1 + J_MAX = -1 + + DO P = P_START, P_END, -1 + DO Q = Q_START, P-1 + IF (DABS(S_MO(P,Q)) .GT. MAX_OFF) THEN + MAX_OFF = DABS(S_MO(P,Q)) + I_MAX = P + J_MAX = Q + ENDIF + IF (DABS(S_MO(Q,P)) .GT. MAX_OFF) THEN + MAX_OFF = DABS(S_MO(Q,P)) + I_MAX = Q + J_MAX = P + ENDIF + END DO + END DO + + if (dgprint) write(iw, *) "max_off", max_off, i_max, j_max + + IF (MAX_OFF .LE. THRESH) then + WRITE(iw,'("segment ",I1," converged at iter ",I0)') ISEGM, ITERJ + CALL FLUSH(iw) + EXIT + else if (if_conv .eqv. .true.) THEN + WRITE(iw,'("segment ",I1," reached the min thera at iter ",I0)') ISEGM, ITERJ + CALL FLUSH(iw) + EXIT + END IF + + CALL ROTATE_PAIR(V_A, V_B, S_ao, S_MO, nmo, nbf, ISEGM, I_MAX, J_MAX, if_conv) + enddo + + if (dgprint) then + + write(iw,'(A)') '-----------------------------------------' + write(iw,'(A)') 'Diagonal elements of overlap matrix (AFTER ROTATIONS)' + write(iw,'(A)') '-----------------------------------------' + write(iw,'(A)') '# orb. A_i, eV B_i, eV A_i × B_i Overlap' + write(iw,'(A)') '-----------------------------------------' + do i = 1, nmo + write(iw,'(I5,3F12.6)') i, e_a(i)*go2ev, e_b(i)*go2ev, s_mo(i,i) + enddo + write(iw,'(A)') '-----------------------------------------' + endif + + + call check_sign(V_a, V_b,S_ao, S_mo, nmo, nbf) + + if (dgprint) then + write(iw,'(A)') '-----------------------------------------' + write(iw,'(A)') 'Diagonal elements of overlap matrix (FINAL/SIGN FIXED)' + write(iw,'(A)') '-----------------------------------------' + write(iw,'(A)') '# orb. A_i, eV B_i, eV A_i × B_i Overlap' + write(iw,'(A)') '-----------------------------------------' + do i = 1, nmo + write(iw,'(I5,3F12.6)') i, e_a(i)*go2ev, e_b(i)*go2ev, s_mo(i,i) + enddo + write(iw,'(A)') '-----------------------------------------' + endif + + CALL SYSTEM_CLOCK(c1) + WRITE(iw,'("Jacobi wall = ",F12.6," s, segm #", I2)') REAL(c1-c0)/REAL(rate), isegm + + return + + end subroutine get_jacobi + + subroutine rotate_pair(va,vb,s,smo,l1,lx,isegm,i_idx, j_idx, if_conv) + + use io_constants, only: iw + + IMPLICIT NONE + logical, intent(inout) :: if_conv + INTEGER L1, LX, ISEGM, I_IDX, J_IDX + DOUBLE PRECISION VA(L1,*), VB(L1,*), S(*), SMO(LX,*) + DOUBLE PRECISION THT + INTEGER I + DOUBLE PRECISION AA,BB,CC,DD, ATT, BTT, CTH, STH + DOUBLE PRECISION, ALLOCATABLE :: SQ(:,:), SCR(:,:) + + AA = SMO(I_IDX, I_IDX) + BB = SMO(J_IDX, J_IDX) + CC = SMO(I_IDX, J_IDX) + DD = SMO(J_IDX, I_IDX) + + ATT = 0.5D0*(AA*AA + BB*BB - CC*CC - DD*DD) + IF (ISEGM .EQ. 0) THEN + BTT = AA*DD - BB*CC + ELSE IF (ISEGM .EQ. 1) THEN + BTT = AA*CC - BB*DD + ENDIF + + ! IF ( DABS(BTT) .LT. 1.0D-14) THEN + ! THT = 0.0D0 + ! write(iw,*) att, btt, i_idx, j_idx + ! if_conv=.true. + ! RETURN + ! ENDIF + + THT = 0.5D0*DATAN2(BTT, ATT) + + + if (abs(tht).lt.1e-4) then + if_conv = .true. + return + endif + CTH = DCOS(THT) + STH = DSIN(THT) + IF (ISEGM .EQ. 0) THEN + CALL DROT(L1, VA(1,I_IDX), 1, VA(1,J_IDX), 1, CTH, STH) + + CALL DROT(LX, SMO(I_IDX,1), LX, SMO(J_IDX,1), LX, CTH, STH) + + ELSE + CALL DROT(L1, VB(1,I_IDX), 1, VB(1,J_IDX), 1, CTH, STH) + + CALL DROT(LX, SMO(1,I_IDX), 1, SMO(1,J_IDX), 1, CTH, STH) + ENDIF + + end subroutine rotate_pair + + + + subroutine swap_sign_a(Va, Vb, l1, lx, swA, isegm) + + implicit none + + real(kind=dp), intent(inout), dimension(l1,*) :: Va, Vb ! (l1, lx) + integer, intent(in) :: l1, lx, swA + integer :: i, isegm + + if (isegm .eq. 0) then + do i=1, l1 + va(i, swA) = -va(i, swA) + enddo + else + do i=1, l1 + vb(i, swA) = -vb(i, swA) + enddo + end if + END SUBROUTINE swap_sign_a + + subroutine check_sign(Va, Vb,S, Smo, l1, lx) + IMPLICIT NONE + DOUBLE PRECISION VA(L1,*), VB(L1,*) + DOUBLE PRECISION S(*) + DOUBLE PRECISION SMO(LX,*) + INTEGER L1, LX, ISEGM + + INTEGER I, J, P, Q, P_START, P_END, Q_START + DOUBLE PRECISION MAX_OFF, THRESH, THT + INTEGER I_MAX, J_MAX + INTEGER MAX_ITER, ITERJ + DOUBLE PRECISION, ALLOCATABLE :: SQ(:,:), SCR(:,:) + + do i = 1, lx + if (Smo(i,i)<-0.0) then + call swap_sign_a(Va, Vb, l1, lx, i, 1 ) + end if + enddo + + ALLOCATE(SQ(L1,L1)) + + call dgemm('t', 'n', l1, l1, l1, 1.0_dp, va, l1, s, l1, 0.0_dp, SQ, l1) + call dgemm('n', 'n', l1,l1,l1, 1.0_dp, SQ, l1, vb, l1, 0.0_dp, smo, l1) + + DEALLOCATE(SQ) + + end subroutine check_sign + end module tdhf_mrsf_lib + diff --git a/source/types.F90 b/source/types.F90 index 97935b4..ed1b280 100644 --- a/source/types.F90 +++ b/source/types.F90 @@ -170,6 +170,7 @@ module types integer(c_int64_t) :: ixcore_len = 0 !< length of ixcore integer(c_int64_t) :: z_solver = 0 !< z-vector solver: 0 (CG), 1 (GMRES) integer(c_int64_t) :: gmres_dim = 50 !< The Restart dimension of GMRES + logical(c_bool) :: umrsf= .False. !< Jacobi rotations of MO in UMRSF branch calculations end type tddft_parameters type, public, bind(c) :: mpi_communicator