102#include "./base/base_uses.f90"
108 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'qs_initial_guess'
113 TYPE atom_matrix_type
114 REAL(KIND=
dp),
DIMENSION(:, :, :),
POINTER :: mat => null()
115 END TYPE atom_matrix_type
138 CHARACTER(LEN=*),
PARAMETER :: routinen =
'calculate_first_density_matrix'
140 CHARACTER(LEN=default_path_length) :: file_name, filename
141 INTEGER :: atom_a, density_guess, handle, homo, i, iatom, ic, icol, id_nr, ikind, irow, &
142 iseed(4), ispin, istart_col, istart_row, j, last_read, n, n_cols, n_rows, nao, natom, &
143 natoms, natoms_tmp, nblocks, nelectron, nmo, nmo_tmp, not_read, nsgf, nspin, nvec, ounit, &
144 safe_density_guess, size_atomic_kind_set, z
145 INTEGER,
ALLOCATABLE,
DIMENSION(:) :: first_sgf, kind_of, last_sgf
146 INTEGER,
DIMENSION(2) :: nelectron_spin
147 INTEGER,
DIMENSION(:),
POINTER :: atom_list, elec_conf, nelec_kind, &
149 LOGICAL :: cneo_potential_present, did_guess, do_hfx_ri_mo, do_kpoints, do_std_diag, exist, &
150 has_unit_metric, natom_mismatch, need_mos, need_wm, ofgpw, owns_ortho, print_history_log, &
152 REAL(
dp),
ALLOCATABLE,
DIMENSION(:, :) :: buff, buff2
153 REAL(
dp),
DIMENSION(:, :),
POINTER :: pdata
154 REAL(kind=
dp) :: checksum, eps, length, maxocc, occ, &
155 rscale, tot_corr_zeff, trps1, zeff
156 REAL(kind=
dp),
DIMENSION(0:3) :: edftb
157 TYPE(atom_matrix_type),
DIMENSION(:),
POINTER :: pmat
162 TYPE(
cp_fm_type),
DIMENSION(:),
POINTER :: work1
163 TYPE(
cp_fm_type),
POINTER :: mo_coeff, moa, mob, ortho, work2
166 TYPE(
dbcsr_p_type),
DIMENSION(:),
POINTER :: h_core_sparse, matrix_ks, p_rmpv, &
168 TYPE(
dbcsr_p_type),
DIMENSION(:, :),
POINTER :: matrix_h_kp, matrix_ks_kp, matrix_s_kp, &
173 TYPE(
hfx_type),
DIMENSION(:, :),
POINTER :: x_data
175 TYPE(
mo_set_type),
DIMENSION(:),
POINTER :: mo_array, mos_last_converged
178 TYPE(
qs_kind_type),
DIMENSION(:),
POINTER :: qs_kind_set
185 NULLIFY (atomic_kind, qs_kind, mo_coeff, orb_basis_set, atomic_kind_set, &
186 qs_kind_set, particle_set, ortho, work2, work1, mo_array, s_sparse, &
187 scf_control, dft_control, p_rmpv, para_env, h_core_sparse, matrix_ks, rho, &
189 NULLIFY (dft_section, input, subsys_section)
190 NULLIFY (matrix_s_kp, matrix_h_kp, matrix_ks_kp, rho_ao_kp)
192 NULLIFY (atom_list, elec_conf, kpoints)
194 tot_corr_zeff = 0.0_dp
196 CALL timeset(routinen, handle)
199 atomic_kind_set=atomic_kind_set, &
200 qs_kind_set=qs_kind_set, &
201 particle_set=particle_set, &
203 matrix_s_kp=matrix_s_kp, &
204 matrix_h_kp=matrix_h_kp, &
205 matrix_ks_kp=matrix_ks_kp, &
207 scf_control=scf_control, &
208 dft_control=dft_control, &
209 has_unit_metric=has_unit_metric, &
210 do_kpoints=do_kpoints, &
213 nelectron_spin=nelectron_spin, &
219 IF (dft_control%switch_surf_dip)
THEN
220 CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
224 DO ispin = 1, dft_control%nspins
225 DO ic = 1,
SIZE(rho_ao_kp, 2)
226 CALL dbcsr_set(rho_ao_kp(ispin, ic)%matrix, 0.0_dp)
229 s_sparse => matrix_s_kp(:, 1)
230 h_core_sparse => matrix_h_kp(:, 1)
231 matrix_ks => matrix_ks_kp(:, 1)
232 p_rmpv => rho_ao_kp(:, 1)
234 work1 => scf_env%scf_work1
235 work2 => scf_env%scf_work2
236 ortho => scf_env%ortho
240 nspin = dft_control%nspins
241 ofgpw = dft_control%qs_control%ofgpw
242 density_guess = scf_control%density_guess
243 do_std_diag = .false.
245 do_hfx_ri_mo = .false.
246 IF (
ASSOCIATED(x_data))
THEN
247 IF (x_data(1, 1)%do_hfx_ri)
THEN
248 IF (x_data(1, 1)%ri_data%flavor ==
ri_mo) do_hfx_ri_mo = .true.
252 IF (
ASSOCIATED(scf_env%krylov_space)) do_std_diag = (scf_env%krylov_space%eps_std_diag > 0.0_dp)
260 IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb)
THEN
264 IF (dft_control%qs_control%xtb)
THEN
274 IF (scf_control%use_ot .AND. &
283 (scf_control%level_shift == 0.0_dp)))))
THEN
284 CALL cp_abort(__location__, &
285 "OT needs GUESS ATOMIC / CORE / RANDOM / SPARSE / RESTART / HISTORY RESTART: other options NYI")
297 IF (para_env%is_source())
THEN
301 IF (para_env%is_source())
THEN
305 CALL para_env%bcast(exist)
306 CALL para_env%bcast(file_name)
307 IF (.NOT. exist)
THEN
308 CALL cp_warn(__location__, &
309 "User requested to restart the wavefunction from the file named: "// &
310 trim(file_name)//
". This file does not exist. Please check the existence of"// &
311 " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME."// &
312 " Calculation continues using ATOMIC GUESS. ")
313 density_guess = safe_density_guess
317 cpabort(
"calculate_first_density_matrix: history_guess not implemented for k-points")
319 IF (para_env%is_source())
THEN
322 CALL para_env%bcast(exist)
323 CALL para_env%bcast(file_name)
324 nvec = qs_env%wf_history%memory_depth
329 filename = trim(file_name)
331 filename = trim(file_name)//
".bak-"//adjustl(
cp_to_string(j))
333 IF (para_env%is_source()) &
334 INQUIRE (file=filename, exist=exist)
335 CALL para_env%bcast(exist)
336 IF ((.NOT. exist) .AND. (i < not_read))
THEN
340 IF (not_read == 1)
THEN
342 filename = trim(file_name)
343 IF (para_env%is_source())
INQUIRE (file=filename, exist=exist)
344 CALL para_env%bcast(exist)
345 IF (.NOT. exist)
THEN
346 CALL cp_warn(__location__, &
347 "User requested to restart the wavefunction from a series of restart files named: "// &
348 trim(file_name)//
" with extensions (.bak-n). These files do not exist."// &
349 " Even trying to switch to a plain restart wave-function failes because the"// &
350 " file named: "//trim(file_name)//
" does not exist. Please check the existence of"// &
351 " the file or change properly the value of the keyword WFN_RESTART_FILE_NAME."// &
352 " Calculation continues using ATOMIC GUESS. ")
353 density_guess = safe_density_guess
356 last_read = not_read - 1
361 IF (dft_control%correct_el_density_dip)
THEN
362 tot_corr_zeff = qs_env%total_zeff_corr
364 IF ((abs(tot_corr_zeff) > 0.0_dp) .AND. (density_guess /=
restart_guess))
THEN
365 CALL cp_warn(__location__, &
366 "Use SCF_GUESS RESTART in conjunction with "// &
367 "CORE_CORRECTION /= 0.0 and SURFACE_DIPOLE_CORRECTION TRUE. "// &
368 "It is always advisable to perform SURFACE_DIPOLE_CORRECTION "// &
369 "after a simulation without the surface dipole correction "// &
370 "and using the ensuing wavefunction restart file. ")
376 print_history_log = .false.
377 IF (para_env%is_source())
THEN
379 "SCF%PRINT%RESTART%LOG_PRINT_KEY", &
382 "SCF%PRINT%RESTART_HISTORY%LOG_PRINT_KEY", &
383 l_val=print_history_log)
384 IF (print_log .OR. print_history_log)
THEN
391 WRITE (unit=ounit, fmt=
"(/,T2,A)") &
392 "WFN_RESTART| Reading restart file"
395 natoms =
SIZE(particle_set)
397 natoms, para_env, id_nr, dft_section, natom_mismatch)
398 IF (natom_mismatch) density_guess = safe_density_guess
401 id_nr=id_nr, multiplicity=dft_control%multiplicity, &
402 dft_section=dft_section, &
403 natom_mismatch=natom_mismatch, &
406 IF (natom_mismatch)
THEN
407 density_guess = safe_density_guess
410 IF (scf_control%level_shift /= 0.0_dp)
THEN
411 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff)
417 mo_coeff=mo_coeff, nmo=nmo, homo=homo)
419 IF (has_unit_metric)
THEN
421 ELSEIF (dft_control%smear)
THEN
423 matrix_s=s_sparse(1)%matrix)
429 IF (dft_control%restricted)
EXIT
433 IF (.NOT. scf_control%diagonalization%mom)
THEN
434 IF (dft_control%correct_surf_dip)
THEN
435 IF (abs(tot_corr_zeff) > 0.0_dp)
THEN
437 tot_zeff_corr=tot_corr_zeff)
450 mo_array(ispin)%mo_coeff_b)
454 p_rmpv(ispin)%matrix)
461 IF (scf_control%diagonalization%mom)
THEN
469 IF (not_read > 1)
THEN
471 WRITE (unit=ounit, fmt=
"(/,T2,A)") &
472 "WFN_RESTART| Reading restart file history"
477 id_nr=j, multiplicity=dft_control%multiplicity, &
478 dft_section=dft_section, out_unit=ounit)
481 IF (scf_control%level_shift /= 0.0_dp)
THEN
482 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff)
487 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, nmo=nmo, homo=homo)
489 IF (has_unit_metric)
THEN
496 IF (dft_control%restricted)
EXIT
502 smear=qs_env%scf_control%smear)
508 mo_array(ispin)%mo_coeff_b)
514 CALL wfi_update(wf_history=qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
525 mo_coeff=mo_coeff, nmo=nmo)
527 IF (has_unit_metric)
THEN
533 IF (dft_control%restricted)
EXIT
539 smear=qs_env%scf_control%smear)
546 mo_array(ispin)%mo_coeff_b)
558 cpabort(
"calculate_first_density_matrix: core_guess not implemented for k-points")
561 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
562 IF (cneo_potential_present)
THEN
563 cpabort(
"calculate_first_density_matrix: core_guess not implemented for CNEO")
567 IF (.NOT.
ASSOCIATED(work1))
THEN
569 cpassert(.NOT.
ASSOCIATED(work2))
570 cpassert(.NOT.
ASSOCIATED(ortho))
573 cpassert(
ASSOCIATED(work2))
574 IF (.NOT.
ASSOCIATED(ortho))
THEN
581 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
585 nrow_block=nblocks, &
586 ncol_block=nblocks, &
589 template_fmstruct=ao_mo_struct)
591 ALLOCATE (work2, ortho)
606 IF (has_unit_metric)
THEN
608 mo_set=mo_array(ispin), &
610 do_level_shift=.false., &
611 level_shift=0.0_dp, &
612 use_jacobi=.false., jacobi_threshold=0._dp)
615 mo_set=mo_array(ispin), &
618 cholesky_method=scf_env%cholesky_method, &
619 do_level_shift=.false., &
620 level_shift=0.0_dp, &
626 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=moa)
627 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mob, nmo=nmo)
643 DEALLOCATE (ortho, work2)
645 NULLIFY (work1, work2, ortho)
646 ELSE IF (owns_ortho)
THEN
658 WRITE (unit=ounit, fmt=
"(/,(T2,A))") &
659 "Atomic guess: The first density matrix is obtained in terms of atomic orbitals", &
660 " and electronic configurations assigned to each atomic kind"
664 nspin, nelectron_spin, ounit, para_env)
670 IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method ==
ot_diag_method_nr))
THEN
675 IF (dft_control%restricted .AND. (ispin == 2))
THEN
680 nmo=nmo, nao=nao, homo=homo)
687 IF (has_unit_metric)
THEN
697 IF (has_unit_metric)
THEN
705 smear=qs_env%scf_control%smear)
708 mo_array(ispin)%mo_coeff_b)
711 p_rmpv(ispin)%matrix)
716 IF (dft_control%correct_surf_dip)
THEN
717 IF (abs(tot_corr_zeff) > 0.0_dp)
THEN
720 nmo=nmo, nao=nao, homo=homo)
727 IF (has_unit_metric)
THEN
737 IF (has_unit_metric)
THEN
744 tot_zeff_corr=tot_corr_zeff)
747 p_rmpv(ispin)%matrix)
756 IF (ofgpw .AND. (scf_control%use_ot .OR. scf_env%method ==
ot_diag_method_nr))
THEN
771 IF (scf_control%diagonalization%mom)
THEN
783 IF (ofgpw) cpabort(
"SPARSE_GUESS not implemented for OFGPW")
784 IF (.NOT. scf_control%use_ot) cpabort(
"OT needed!")
786 cpabort(
"calculate_first_density_matrix: sparse_guess not implemented for k-points")
792 natoms =
SIZE(particle_set)
793 ALLOCATE (kind_of(natoms))
794 ALLOCATE (first_sgf(natoms), last_sgf(natoms))
798 IF (ounit > 0)
WRITE (ounit, *)
'S nblks', i,
' checksum', checksum
802 IF (ounit > 0)
WRITE (ounit, *)
'S nblks', i,
' checksum', checksum
808 ALLOCATE (pmat(
SIZE(atomic_kind_set)))
811 IF (nspin == 2) rscale = 0.5_dp
812 DO ikind = 1,
SIZE(atomic_kind_set)
813 atomic_kind => atomic_kind_set(ikind)
814 qs_kind => qs_kind_set(ikind)
815 NULLIFY (pmat(ikind)%mat)
817 NULLIFY (atomic_kind)
828 ikind = kind_of(irow)
829 IF (icol .EQ. irow)
THEN
831 pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale + &
832 pmat(ikind)%mat(:, :, 2)*rscale
834 pdata(:, :) = pmat(ikind)%mat(:, :, 1)*rscale - &
835 pmat(ikind)%mat(:, :, 2)*rscale
844 IF (ounit > 0)
WRITE (ounit, *)
'P_init occ', occ,
' checksum', checksum
850 IF (ounit > 0)
WRITE (ounit, *)
'P_init occ', occ,
' checksum', checksum
852 CALL dbcsr_dot(p_rmpv(ispin)%matrix, s_sparse(1)%matrix, trps1)
853 rscale = real(nelectron,
dp)/trps1
859 IF (ounit > 0)
WRITE (ounit, *)
'P occ', occ,
' checksum', checksum
863 IF (dft_control%restricted .AND. (ispin == 2))
THEN
868 nmo=nmo, nao=nao, homo=homo)
871 n = maxval(last_sgf - first_sgf) + 1
872 size_atomic_kind_set =
SIZE(atomic_kind_set)
874 ALLOCATE (buff(n, n), sort_kind(size_atomic_kind_set), &
875 nelec_kind(size_atomic_kind_set))
878 DO ikind = 1, size_atomic_kind_set
879 atomic_kind => atomic_kind_set(ikind)
880 qs_kind => qs_kind_set(ikind)
883 atom_list=atom_list, &
885 CALL get_qs_kind(qs_kind, nsgf=nsgf, elec_conf=elec_conf, &
886 basis_set=orb_basis_set, zeff=zeff)
887 nelec_kind(ikind) = sum(elec_conf)
889 CALL sort(nelec_kind, size_atomic_kind_set, sort_kind)
895 iseed(1) = 4; iseed(2) = 3; iseed(3) = 2; iseed(4) = 1
896 DO i = 1, size_atomic_kind_set
898 atomic_kind => atomic_kind_set(ikind)
900 natom=natom, atom_list=atom_list)
903 atom_a = atom_list(iatom)
904 istart_row = first_sgf(atom_a)
905 n_rows = last_sgf(atom_a) - first_sgf(atom_a) + 1
908 n_cols = max(int(real(nmo_tmp,
dp)/real(natoms_tmp,
dp)), 1)
909 IF (n_cols .GT. n_rows) n_cols = n_rows
911 nmo_tmp = nmo_tmp - n_cols
912 natoms_tmp = natoms_tmp - 1
913 IF (nmo_tmp .LT. 0 .OR. natoms_tmp .LT. 0)
THEN
917 CALL dlarnv(1, iseed, n_rows, buff(1, j))
921 istart_col = istart_col + n_cols
925 IF (istart_col .LE. nmo)
THEN
929 DEALLOCATE (buff, nelec_kind, sort_kind)
932 ALLOCATE (buff(nao, 1), buff2(nao, 1))
935 IF (sum(buff**2) .LT. 1e-10_dp)
THEN
936 WRITE (*, *)
'wrong', i, sum(buff**2)
938 length = sqrt(dot_product(buff(:, 1), buff(:, 1)))
939 buff(:, :) = buff(:, :)/length
942 length = sqrt(dot_product(buff2(:, 1), buff2(:, 1)))
943 buff2(:, :) = buff2(:, :)/length
944 IF (abs(dot_product(buff(:, 1), buff2(:, 1)) - 1.0_dp) .LT. 1e-10_dp)
THEN
945 WRITE (*, *)
'wrong2', i, j, dot_product(buff(:, 1), buff2(:, 1))
947 IF (abs(mo_coeff%local_data(ikind, i)) .GT. 1e-10_dp)
THEN
948 WRITE (*, *)
'c1', ikind, mo_coeff%local_data(ikind, i)
950 IF (abs(mo_coeff%local_data(ikind, j)) .GT. 1e-10_dp)
THEN
951 WRITE (*, *)
'c2', ikind, mo_coeff%local_data(ikind, j)
958 DEALLOCATE (buff, buff2)
967 IF (ounit > 0)
WRITE (ounit, *)
'C occ', occ,
' checksum', checksum
972 IF (ounit > 0)
WRITE (ounit, *)
'C occ', occ,
' checksum', checksum
975 IF (has_unit_metric)
THEN
976 cpabort(
"has_unit_metric will be removed soon")
980 CALL dbcsr_copy(mo_tmp_dbcsr, mo_dbcsr, name=
"mo_tmp")
981 CALL dbcsr_multiply(
"N",
"N", 1.0_dp, s_sparse(1)%matrix, mo_dbcsr, &
982 0.0_dp, mo_tmp_dbcsr, &
983 retain_sparsity=.true.)
987 IF (ounit > 0)
WRITE (ounit, *)
'S*C occ', occ,
' checksum', checksum
992 IF (ounit > 0)
WRITE (ounit, *)
'S*C occ', occ,
' checksum', checksum
998 mo_tmp_dbcsr, 0.0_dp, mo_dbcsr)
1002 IF (ounit > 0)
WRITE (ounit, *)
'P*SC occ', occ,
' checksum', checksum
1007 IF (ounit > 0)
WRITE (ounit, *)
'P*SC occ', occ,
' checksum', checksum
1019 smear=qs_env%scf_control%smear)
1022 mo_array(ispin)%mo_coeff_b)
1025 p_rmpv(ispin)%matrix)
1026 DO ikind = 1,
SIZE(atomic_kind_set)
1027 IF (
ASSOCIATED(pmat(ikind)%mat))
THEN
1028 DEALLOCATE (pmat(ikind)%mat)
1035 DEALLOCATE (kind_of)
1037 DEALLOCATE (first_sgf, last_sgf)
1044 particle_set, atomic_kind_set, qs_kind_set, &
1045 nspin, nelectron_spin, para_env)
1051 IF (dft_control%restricted .AND. (ispin == 2))
THEN
1055 mo_coeff=mo_coeff, &
1060 IF (has_unit_metric)
THEN
1069 IF (has_unit_metric)
THEN
1077 smear=qs_env%scf_control%smear)
1079 mo_array(ispin)%mo_coeff_b)
1082 p_rmpv(ispin)%matrix)
1098 IF (dft_control%switch_surf_dip)
THEN
1105 IF (density_guess ==
no_guess)
THEN
1109 IF (.NOT. did_guess)
THEN
1110 cpabort(
"An invalid keyword for the initial density guess was specified")
1113 CALL timestop(handle)
1127 TYPE(
qs_kind_type),
DIMENSION(:),
POINTER :: qs_kind_set
1128 INTEGER,
INTENT(IN) :: ounit
1130 CHARACTER(LEN=*),
PARAMETER :: routinen =
'calculate_atomic_fock_matrix'
1132 INTEGER :: handle, icol, ikind, irow
1133 INTEGER,
ALLOCATABLE,
DIMENSION(:) :: kind_of
1134 REAL(
dp),
DIMENSION(:, :),
POINTER :: block
1135 TYPE(atom_matrix_type),
ALLOCATABLE,
DIMENSION(:) :: fmat
1140 CALL timeset(routinen, handle)
1143 ALLOCATE (fmat(
SIZE(atomic_kind_set)))
1146 DO ikind = 1,
SIZE(atomic_kind_set)
1147 atomic_kind => atomic_kind_set(ikind)
1148 qs_kind => qs_kind_set(ikind)
1149 NULLIFY (fmat(ikind)%mat)
1150 IF (ounit > 0)
WRITE (unit=ounit, fmt=
"(/,T2,A)") &
1151 "Calculating atomic Fock matrix for atomic kind: "//trim(atomic_kind%name)
1155 fmat=fmat(ikind)%mat)
1165 ikind = kind_of(irow)
1166 IF (icol .EQ. irow) block(:, :) = fmat(ikind)%mat(:, :, 1)
1171 DO ikind = 1,
SIZE(atomic_kind_set)
1172 DEALLOCATE (fmat(ikind)%mat)
1176 CALL timestop(handle)
1194 dft_control, particle_set, atomic_kind_set, qs_kind_set, &
1195 nspin, nelectron_spin, para_env)
1196 TYPE(
dbcsr_p_type),
DIMENSION(:),
INTENT(INOUT) :: pmat
1198 LOGICAL :: has_unit_metric
1202 TYPE(
qs_kind_type),
DIMENSION(:),
POINTER :: qs_kind_set
1203 INTEGER,
INTENT(IN) :: nspin
1204 INTEGER,
DIMENSION(:),
INTENT(IN) :: nelectron_spin
1207 CHARACTER(LEN=*),
PARAMETER :: routinen =
'calculate_mopac_dm'
1209 INTEGER :: atom_a, handle, iatom, ikind, iset, &
1210 isgf, isgfa, ishell, ispin, la, maxl, &
1211 maxll, na, nao, natom, ncount, nset, &
1213 INTEGER,
ALLOCATABLE,
DIMENSION(:) :: first_sgf
1214 INTEGER,
DIMENSION(25) :: laox, naox
1215 INTEGER,
DIMENSION(5) :: occupation
1216 INTEGER,
DIMENSION(:),
POINTER :: atom_list, elec_conf, nshell
1217 INTEGER,
DIMENSION(:, :),
POINTER :: first_sgfa, l, last_sgfa
1219 REAL(kind=
dp) :: maxocc, my_sum, nelec, occ, paa, rscale, &
1220 trps1, trps2, yy, zeff
1221 REAL(kind=
dp),
ALLOCATABLE,
DIMENSION(:) :: econf, pdiag, sdiag
1222 REAL(kind=
dp),
DIMENSION(0:3) :: edftb
1231 CALL timeset(routinen, handle)
1234 matrix_p => pmat(ispin)%matrix
1238 natom =
SIZE(particle_set)
1240 IF (nspin == 1)
THEN
1246 ALLOCATE (first_sgf(natom))
1251 ALLOCATE (econf(0:maxl))
1253 ALLOCATE (pdiag(nao))
1256 ALLOCATE (sdiag(nao))
1259 IF (has_unit_metric)
THEN
1263 CALL para_env%sum(sdiag)
1271 IF (sum(nelectron_spin) /= 0)
THEN
1272 DO ikind = 1,
SIZE(atomic_kind_set)
1274 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom, atom_list=atom_list)
1275 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
1276 all_potential=all_potential, &
1277 gth_potential=gth_potential, &
1278 sgp_potential=sgp_potential, &
1279 cneo_potential=cneo_potential)
1280 has_pot =
ASSOCIATED(all_potential) .OR.
ASSOCIATED(gth_potential) .OR. &
1281 ASSOCIATED(sgp_potential) .OR.
ASSOCIATED(cneo_potential)
1283 IF (dft_control%qs_control%dftb)
THEN
1285 lmax=maxll, occupation=edftb)
1286 maxll = min(maxll, maxl)
1287 econf(0:maxl) = edftb(0:maxl)
1288 ELSEIF (dft_control%qs_control%xtb)
THEN
1289 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
1290 CALL get_xtb_atom_param(xtb_kind, z=z, natorb=nsgf, nao=naox, lao=laox, occupation=occupation)
1291 ELSEIF (has_pot)
THEN
1293 CALL get_qs_kind(qs_kind_set(ikind), nsgf=nsgf, elec_conf=elec_conf, zeff=zeff)
1294 maxll = min(
SIZE(elec_conf) - 1, maxl)
1296 econf(0:maxll) = 0.5_dp*maxocc*real(elec_conf(0:maxll),
dp)
1302 IF (dft_control%qs_control%dftb)
THEN
1304 atom_a = atom_list(iatom)
1305 isgfa = first_sgf(atom_a)
1309 pdiag(isgfa) = econf(0)
1311 pdiag(isgfa + 1) = econf(1)/3._dp
1312 pdiag(isgfa + 2) = econf(1)/3._dp
1313 pdiag(isgfa + 3) = econf(1)/3._dp
1315 pdiag(isgfa + 4) = econf(2)/5._dp
1316 pdiag(isgfa + 5) = econf(2)/5._dp
1317 pdiag(isgfa + 6) = econf(2)/5._dp
1318 pdiag(isgfa + 7) = econf(2)/5._dp
1319 pdiag(isgfa + 8) = econf(2)/5._dp
1321 pdiag(isgfa + 9) = econf(3)/7._dp
1322 pdiag(isgfa + 10) = econf(3)/7._dp
1323 pdiag(isgfa + 11) = econf(3)/7._dp
1324 pdiag(isgfa + 12) = econf(3)/7._dp
1325 pdiag(isgfa + 13) = econf(3)/7._dp
1326 pdiag(isgfa + 14) = econf(3)/7._dp
1327 pdiag(isgfa + 15) = econf(3)/7._dp
1333 ELSEIF (dft_control%qs_control%xtb)
THEN
1335 atom_a = atom_list(iatom)
1336 isgfa = first_sgf(atom_a)
1337 IF (z == 1 .AND. nsgf == 2)
THEN
1339 pdiag(isgfa) = 1.0_dp
1340 pdiag(isgfa + 1) = 0.0_dp
1345 occ = real(occupation(la + 1),
dp)/real(2*la + 1,
dp)
1346 pdiag(isgfa + isgf - 1) = occ
1350 ELSEIF (dft_control%qs_control%semi_empirical)
THEN
1351 yy = real(dft_control%charge, kind=
dp)/real(nao, kind=
dp)
1353 atom_a = atom_list(iatom)
1354 isgfa = first_sgf(atom_a)
1357 pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1361 pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1362 pdiag(isgfa + 1) = 0._dp
1363 pdiag(isgfa + 2) = 0._dp
1364 pdiag(isgfa + 3) = 0._dp
1366 pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1367 pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1368 pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1369 pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1372 IF (z < 21 .OR. z > 30 .AND. z < 39 .OR. z > 48 .AND. z < 57)
THEN
1374 pdiag(isgfa) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1375 pdiag(isgfa + 1) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1376 pdiag(isgfa + 2) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1377 pdiag(isgfa + 3) = (zeff*0.25_dp - yy)*0.5_dp*maxocc
1378 pdiag(isgfa + 4) = (-yy)*0.5_dp*maxocc
1379 pdiag(isgfa + 5) = (-yy)*0.5_dp*maxocc
1380 pdiag(isgfa + 6) = (-yy)*0.5_dp*maxocc
1381 pdiag(isgfa + 7) = (-yy)*0.5_dp*maxocc
1382 pdiag(isgfa + 8) = (-yy)*0.5_dp*maxocc
1383 ELSE IF (z < 99)
THEN
1384 my_sum = zeff - 9.0_dp*yy
1386 pdiag(isgfa) = (max(0.0_dp, min(my_sum, 2.0_dp)))*0.5_dp*maxocc
1387 my_sum = my_sum - 2.0_dp
1388 IF (my_sum > 0.0_dp)
THEN
1390 pdiag(isgfa + 4) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1391 pdiag(isgfa + 5) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1392 pdiag(isgfa + 6) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1393 pdiag(isgfa + 7) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1394 pdiag(isgfa + 8) = (max(0.0_dp, min(my_sum*0.2_dp, 2.0_dp)))*0.5_dp*maxocc
1395 my_sum = max(0.0_dp, my_sum - 10.0_dp)
1397 pdiag(isgfa + 1) = (my_sum/3.0_dp)*0.5_dp*maxocc
1398 pdiag(isgfa + 2) = (my_sum/3.0_dp)*0.5_dp*maxocc
1399 pdiag(isgfa + 3) = (my_sum/3.0_dp)*0.5_dp*maxocc
1411 first_sgf=first_sgfa, &
1415 DO ishell = 1, nshell(iset)
1416 la = l(ishell, iset)
1417 nelec = maxocc*real(2*la + 1,
dp)
1418 IF (econf(la) > 0.0_dp)
THEN
1419 IF (econf(la) >= nelec)
THEN
1421 econf(la) = econf(la) - nelec
1423 paa = maxocc*econf(la)/nelec
1425 ncount = ncount + nint(nelec/maxocc)
1427 DO isgfa = first_sgfa(ishell, iset), last_sgfa(ishell, iset)
1429 atom_a = atom_list(iatom)
1430 isgf = first_sgf(atom_a) + isgfa - 1
1432 IF (paa == maxocc)
THEN
1433 trps1 = trps1 + paa*sdiag(isgf)
1435 trps2 = trps2 + paa*sdiag(isgf)
1445 IF (trps2 == 0.0_dp)
THEN
1447 IF (sdiag(isgf) > 0.0_dp) pdiag(isgf) = pdiag(isgf)/sdiag(isgf)
1450 IF (nelectron_spin(ispin) /= 0)
THEN
1451 matrix_p => pmat(ispin)%matrix
1457 IF (nelectron_spin(ispin) /= 0)
THEN
1458 rscale = (real(nelectron_spin(ispin),
dp) - trps1)/trps2
1460 IF (pdiag(isgf) < maxocc) pdiag(isgf) = rscale*pdiag(isgf)
1462 matrix_p => pmat(ispin)%matrix
1465 IF (pdiag(isgf) < maxocc) pdiag(isgf) = pdiag(isgf)/rscale
1474 DEALLOCATE (first_sgf)
1480 CALL timestop(handle)
calculate the orbitals for a given atomic kind type
subroutine, public calculate_atomic_orbitals(atomic_kind, qs_kind, agrid, iunit, pmat, fmat, density, wavefunction, wfninfo, confine, xc_section, nocc)
...
Define the atomic kind types and their sub types.
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
subroutine, public dbcsr_verify_matrix(matrix, verbosity, local)
...
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
logical function, public dbcsr_iterator_blocks_left(iterator)
...
subroutine, public dbcsr_iterator_stop(iterator)
...
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
subroutine, public dbcsr_filter(matrix, eps)
...
real(kind=dp) function, public dbcsr_get_occupation(matrix)
...
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
subroutine, public dbcsr_set(matrix, alpha)
...
subroutine, public dbcsr_release(matrix)
...
integer function, public dbcsr_get_num_blocks(matrix)
...
subroutine, public dbcsr_set_diag(matrix, diag)
Copies the diagonal elements from the given array into the given matrix.
real(kind=dp) function, public dbcsr_checksum(matrix, pos)
Calculates the checksum of a DBCSR matrix.
subroutine, public dbcsr_get_diag(matrix, diag)
Copies the diagonal elements from the given matrix into the given array.
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
DBCSR operations in CP2K.
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
subroutine, public cp_fm_to_dbcsr_row_template(matrix, fm_in, template)
Utility function to copy a specially shaped fm to dbcsr_matrix The result matrix will be the matrix i...
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
various cholesky decomposition related routines
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
represent the structure of a full matrix
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
represent a full matrix distributed on many processors
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
various routines to log and control the output. The idea is that decisions about where to log should ...
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition of the atomic potential types.
Types and set/get functions for HFX.
Defines the basic variable types.
integer, parameter, public dp
integer, parameter, public default_path_length
Restart file for k point calculations.
subroutine, public read_kpoints_restart(denmat, kpoints, fmwork, natom, para_env, id_nr, dft_section, natom_mismatch)
...
Types and basic routines needed for a kpoint calculation.
Interface to the message passing library MPI.
Define methods related to particle_type.
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Define the data structure for the particle information.
Routine to return block diagonal density matrix. Blocks correspond to the atomic densities.
subroutine, public calculate_atomic_block_dm(pmatrix, matrix_s, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, ounit, para_env)
returns a block diagonal density matrix. Blocks correspond to the atomic densities.
Types used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877)
collects routines that calculate density matrices
Working with the DFTB parameter types.
subroutine, public get_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
...
Generate an initial guess (dm and orb) from EHT calculation.
subroutine, public calculate_eht_guess(qs_env, mo_array)
EHT MO guess calclulation.
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Routines to somehow generate an initial guess.
subroutine, public calculate_first_density_matrix(scf_env, qs_env)
can use a variety of methods to come up with an initial density matrix and optionally an initial wave...
subroutine, public calculate_mopac_dm(pmat, matrix_s, has_unit_metric, dft_control, particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, para_env)
returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.
subroutine, public calculate_atomic_fock_matrix(matrix_f, atomic_kind_set, qs_kind_set, ounit)
returns a block diagonal fock matrix.
Define the quickstep kind type and their sub types.
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition and initialisation of the mo data type.
subroutine, public wfn_restart_file_name(filename, exist, section, logger, kp, xas, rtp)
...
subroutine, public read_mo_set_from_restart(mo_array, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft, out_unit)
...
collects routines that perform operations directly related to MOs
subroutine, public make_basis_simple(vmatrix, ncol)
given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice,...
subroutine, public make_basis_lowdin(vmatrix, ncol, matrix_s)
return a set of S orthonormal vectors (C^T S C == 1) where a Loedwin transformation is applied to kee...
subroutine, public make_basis_sm(vmatrix, ncol, matrix_s)
returns an S-orthonormal basis v (v^T S v ==1)
Set occupation of molecular orbitals.
Definition and initialisation of the mo data type.
subroutine, public mo_set_restrict(mo_array, convert_dbcsr)
make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
subroutine, public reassign_allocated_mos(mo_set_new, mo_set_old)
reassign an already allocated mo_set
methods for deltaSCF calculations
subroutine, public do_mom_guess(nspins, mos, scf_control, p_rmpv)
initial guess for the maximum overlap method
methods of the rho structure (defined in qs_rho_types)
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
superstucture that hold various representations of the density and keeps track of which ones are vali...
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
subroutine, public eigensolver_simple(matrix_ks, mo_set, work, do_level_shift, level_shift, use_jacobi, jacobi_threshold)
...
subroutine, public eigensolver(matrix_ks_fm, mo_set, ortho, work, cholesky_method, do_level_shift, level_shift, matrix_u_fm, use_jacobi)
Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues....
module that contains the definitions of the scf types
integer, parameter, public ot_diag_method_nr
integer, parameter, public block_davidson_diag_method_nr
integer, parameter, public block_krylov_diag_method_nr
integer, parameter, public general_diag_method_nr
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
subroutine, public wfi_update(wf_history, qs_env, dt)
updates the snapshot buffer, taking a new snapshot
parameters that control an scf iteration
All kind of helpful little routines.
Definition of the xTB parameter types.
subroutine, public get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, occupation, electronegativity, chmax, en, kqat2, kcn, kq)
...
Provides all information about an atomic kind.
keeps the information about the structure of a full matrix
type of a logger, at the moment it contains just a print level starting at which level it should be l...
stores some data used in construction of Kohn-Sham matrix
Contains information about kpoints.
stores all the informations relevant to an mpi environment
Provides all information about a quickstep kind.
keeps the density in various representations, keeping track of which ones are valid.