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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_mo_types.F131 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
181 ALLOCATE (mo_set_new%occupation_numbers(nmo))
182 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
229 NULLIFY (mo_set%occupation_numbers)
280 ALLOCATE (mo_set%occupation_numbers(nmo))
282 mo_set%occupation_numbers(:) = 0.0_dp
367 DEALLOCATE (mo_set%occupation_numbers)
421 IF (PRESENT(occupation_numbers)) THEN
422 occupation_numbers => mo_set%occupation_numbers
481 IF (PRESENT(occupation_numbers)) THEN
[all …]
H A Dqs_mo_occupation.F81 occupation_numbers=occ_a)
83 occupation_numbers=occ_b)
421 CPASSERT(ASSOCIATED(mo_set%occupation_numbers))
422 mo_set%occupation_numbers(:) = 0.0_dp
437 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
439 el_count = SUM(mo_set%occupation_numbers(1:nomo))
440 …IF (el_count > xas_nelectron) mo_set%occupation_numbers(nomo) = mo_set%occupation_numbers(nomo) - …
441 el_count = SUM(mo_set%occupation_numbers(1:nomo))
469 mo_set%occupation_numbers(nomo) = 0.0_dp
513 CPASSERT((SIZE(mo_set%occupation_numbers) == nmo))
[all …]
H A Dxas_restart.F132 NULLIFY (eigenvalues, matrix_s, mos, occupation_numbers, vecbuffer)
202 … occupation_numbers=occupation_numbers, mo_coeff=mo_coeff, nelectron=nelectron)
204 occupation_numbers = 0.0_dp
216 occupation_numbers(1:nmo) = occ_read(1:nmo)
218 IF (occupation_numbers(nmo) >= EPSILON(0.0_dp)) &
227 CALL mp_bcast(occupation_numbers, source, group)
340 eigenvalues=eigenvalues, occupation_numbers=occupation_numbers)
344 occupation_numbers(1:nmo)
471 eigenvalues=eigenvalues, occupation_numbers=occupation_numbers)
502 occupation_numbers(xas_estate) = occ_estate
[all …]
H A Dqs_dos.F72 REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers local
121 occupation_numbers => mo_set%occupation_numbers
128 occval(iv, ispin) = occval(iv, ispin) + occupation_numbers(i)
143 occupation_numbers => mo_set%occupation_numbers
148 occval(i, ispin) = occupation_numbers(i)
213 REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers local
280 occupation_numbers => mo_set%occupation_numbers
287 occval(iv, ispin) = occval(iv, ispin) + wkp*occupation_numbers(i)
H A Dqs_ot_scf.F139 … TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: expectation_values, occupation_numbers, & local
152 ALLOCATE (occupation_numbers(nspin))
160 … CALL get_mo_set(mo_set=mo_array(ispin)%mo_set, occupation_numbers=occupation_numbers(ispin)%array)
161 ALLOCATE (scaling_factor(ispin)%array(SIZE(occupation_numbers(ispin)%array)))
162 scaling_factor(ispin)%array = 2.0_dp*occupation_numbers(ispin)%array
164 ALLOCATE (expectation_values(ispin)%array(SIZE(occupation_numbers(ispin)%array)))
328 DEALLOCATE (occupation_numbers)
H A Dqs_pdos.F179 occupation_numbers local
214 NULLIFY (occupation_numbers, ldos_p, r_ldos_p, dft_control, occupation_numbers)
513 ALLOCATE (occupation_numbers(nmo + nvirt))
514 occupation_numbers(:) = 0.0_dp
515 occupation_numbers(1:nmo) = mo_set%occupation_numbers(1:nmo)
518 occupation_numbers => mo_set%occupation_numbers
730 WRITE (UNIT=iw, FMT=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
739 WRITE (UNIT=iw, FMT=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
799 WRITE (UNIT=iw, FMT=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
808 WRITE (UNIT=iw, FMT=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
[all …]
H A Dqs_mo_io.F410 mo_array(ispin)%mo_set%occupation_numbers(1:nmo)
783 mos(ispin)%mo_set%occupation_numbers(:) = 0.0_dp
804 mos(ispin)%mo_set%occupation_numbers(1:nmo) = occ_read(1:nmo)
828 CALL mp_bcast(mos(ispin)%mo_set%occupation_numbers, source, group)
948 mos(ispin)%mo_set%occupation_numbers = mos(ispin)%mo_set%occupation_numbers/2.0_dp
949 mos(ispin + 1)%mo_set%occupation_numbers = mos(ispin)%mo_set%occupation_numbers
1221 WRITE (UNIT=iw, FMT=fmtstr2) (mo_set%occupation_numbers(jcol), jcol=from, to)
1342 imo, mo_set%eigenvalues(imo), mo_set%occupation_numbers(imo)
1347 "# Sum", accurate_sum(mo_set%occupation_numbers(:))
1355 … IF ((mo_set%occupation_numbers(mo_set%homo) == mo_set%maxocc) .AND. (last_mo > mo_set%homo)) THEN
H A Dse_fock_matrix.F89 REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers local
246 mo_coeff_b=mo_coeff, occupation_numbers=occupation_numbers)
H A Dminbas_wfn_analysis.F124 REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers local
255 CALL get_mo_set(mos(ispin)%mo_set, occupation_numbers=occupation_numbers, maxocc=alpha)
256 occeq = ALL(occupation_numbers(1:homo) == alpha)
264 CALL cp_fm_column_scale(fm3, occupation_numbers(1:homo))
361 ALLOCATE (mo_set%occupation_numbers(nmao))
362 mo_set%occupation_numbers = 1.0_dp
H A Dqs_ks_methods.F976 REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers local
987 occupation_numbers, matrix_ks_aux_fit)
1006 mo_coeff_b=mo_coeff_b, occupation_numbers=occupation_numbers)
1277 eigocc(imo) = mo_set%eigenvalues(imo)*mo_set%occupation_numbers(imo)
1318 REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers, scaling_factor local
1340 CALL get_mo_set(mo_set=mo_set, occupation_numbers=occupation_numbers)
1341 ALLOCATE (scaling_factor(SIZE(occupation_numbers)))
1342 scaling_factor = 2.0_dp*occupation_numbers
1374 ALLOCATE (scaling_factor(SIZE(occupation_numbers)))
1375 scaling_factor = 2.0_dp*occupation_numbers
H A Dqs_mom_methods.F145 nao=nao, nmo=nmo, occupation_numbers=occ_nums)
409 … CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff, occupation_numbers=occ_nums)
448 … CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff, occupation_numbers=occ_nums)
463 nao=nao, nmo=nmo, occupation_numbers=occ_nums)
H A Dqs_band_structure.F130 occupation_numbers, wkp local
260 …get_mo_set(kp%mos(1, ispin)%mo_set, eigenvalues=eigenvalues, occupation_numbers=occupation_numbers)
262 occnum(1:nmo) = occupation_numbers(1:nmo)
H A Dadmm_methods.F809 occupation_numbers=occ_num_aux)
1250 REAL(dp), DIMENSION(:), POINTER :: occupation_numbers, scaling_factor local
1265 CALL get_mo_set(mo_set=mo_set, occupation_numbers=occupation_numbers)
1266 ALLOCATE (scaling_factor(SIZE(occupation_numbers)))
1267 scaling_factor = 2.0_dp*occupation_numbers
1845 REAL(dp), DIMENSION(:), POINTER :: occupation_numbers, scaling_factor local
1866 CALL get_mo_set(mo_set=mo_set, occupation_numbers=occupation_numbers)
1867 ALLOCATE (scaling_factor(SIZE(occupation_numbers)))
1869 scaling_factor = 2.0_dp*occupation_numbers
1909 CALL get_mo_set(mo_set=mo_set, occupation_numbers=occupation_numbers)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_mo_types.F137 ALLOCATE (mo_set_new%occupation_numbers(nmo))
138 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
185 NULLIFY (mo_set%occupation_numbers)
236 ALLOCATE (mo_set%occupation_numbers(nmo))
238 mo_set%occupation_numbers(:) = 0.0_dp
323 DEALLOCATE (mo_set%occupation_numbers)
377 IF (PRESENT(occupation_numbers)) THEN
378 occupation_numbers => mo_set%occupation_numbers
437 IF (PRESENT(occupation_numbers)) THEN
439 DEALLOCATE (mo_set%occupation_numbers)
[all …]
H A Dqs_mo_occupation.F81 occupation_numbers=occ_a)
83 occupation_numbers=occ_b)
376 CPASSERT(ASSOCIATED(mo_set%occupation_numbers))
377 mo_set%occupation_numbers(:) = 0.0_dp
392 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
394 el_count = SUM(mo_set%occupation_numbers(1:nomo))
395 …IF (el_count > xas_nelectron) mo_set%occupation_numbers(nomo) = mo_set%occupation_numbers(nomo) - …
396 el_count = SUM(mo_set%occupation_numbers(1:nomo))
403 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
414 CPASSERT((SIZE(mo_set%occupation_numbers) == nmo))
[all …]
H A Dxas_restart.F132 NULLIFY (eigenvalues, matrix_s, mos, occupation_numbers, vecbuffer)
202 … occupation_numbers=occupation_numbers, mo_coeff=mo_coeff, nelectron=nelectron)
204 occupation_numbers = 0.0_dp
216 occupation_numbers(1:nmo) = occ_read(1:nmo)
218 IF (occupation_numbers(nmo) >= EPSILON(0.0_dp)) &
227 CALL mp_bcast(occupation_numbers, source, group)
340 eigenvalues=eigenvalues, occupation_numbers=occupation_numbers)
344 occupation_numbers(1:nmo)
471 eigenvalues=eigenvalues, occupation_numbers=occupation_numbers)
502 occupation_numbers(xas_estate) = occ_estate
[all …]
H A Dqs_ot_scf.F139 … TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: expectation_values, occupation_numbers, & local
152 ALLOCATE (occupation_numbers(nspin))
160 … CALL get_mo_set(mo_set=mo_array(ispin)%mo_set, occupation_numbers=occupation_numbers(ispin)%array)
161 ALLOCATE (scaling_factor(ispin)%array(SIZE(occupation_numbers(ispin)%array)))
162 scaling_factor(ispin)%array = 2.0_dp*occupation_numbers(ispin)%array
164 ALLOCATE (expectation_values(ispin)%array(SIZE(occupation_numbers(ispin)%array)))
328 DEALLOCATE (occupation_numbers)
H A Dqs_pdos.F179 occupation_numbers local
214 NULLIFY (occupation_numbers, ldos_p, r_ldos_p, dft_control, occupation_numbers)
513 ALLOCATE (occupation_numbers(nmo + nvirt))
514 occupation_numbers(:) = 0.0_dp
515 occupation_numbers(1:nmo) = mo_set%occupation_numbers(1:nmo)
518 occupation_numbers => mo_set%occupation_numbers
730 WRITE (UNIT=iw, FMT=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
739 WRITE (UNIT=iw, FMT=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
799 WRITE (UNIT=iw, FMT=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
808 WRITE (UNIT=iw, FMT=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
[all …]
H A Dqs_mo_io.F410 mo_array(ispin)%mo_set%occupation_numbers(1:nmo)
783 mos(ispin)%mo_set%occupation_numbers(:) = 0.0_dp
804 mos(ispin)%mo_set%occupation_numbers(1:nmo) = occ_read(1:nmo)
828 CALL mp_bcast(mos(ispin)%mo_set%occupation_numbers, source, group)
948 mos(ispin)%mo_set%occupation_numbers = mos(ispin)%mo_set%occupation_numbers/2.0_dp
949 mos(ispin + 1)%mo_set%occupation_numbers = mos(ispin)%mo_set%occupation_numbers
1221 WRITE (UNIT=iw, FMT=fmtstr2) (mo_set%occupation_numbers(jcol), jcol=from, to)
1342 imo, mo_set%eigenvalues(imo), mo_set%occupation_numbers(imo)
1347 "# Sum", accurate_sum(mo_set%occupation_numbers(:))
1355 … IF ((mo_set%occupation_numbers(mo_set%homo) == mo_set%maxocc) .AND. (last_mo > mo_set%homo)) THEN
H A Dse_fock_matrix.F89 REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers local
246 mo_coeff_b=mo_coeff, occupation_numbers=occupation_numbers)
H A Dminbas_wfn_analysis.F124 REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers local
255 CALL get_mo_set(mos(ispin)%mo_set, occupation_numbers=occupation_numbers, maxocc=alpha)
256 occeq = ALL(occupation_numbers(1:homo) == alpha)
264 CALL cp_fm_column_scale(fm3, occupation_numbers(1:homo))
361 ALLOCATE (mo_set%occupation_numbers(nmao))
362 mo_set%occupation_numbers = 1.0_dp
H A Dqs_ks_methods.F956 REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers local
967 occupation_numbers, matrix_ks_aux_fit)
986 mo_coeff_b=mo_coeff_b, occupation_numbers=occupation_numbers)
1257 eigocc(imo) = mo_set%eigenvalues(imo)*mo_set%occupation_numbers(imo)
1298 REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers, scaling_factor local
1320 CALL get_mo_set(mo_set=mo_set, occupation_numbers=occupation_numbers)
1321 ALLOCATE (scaling_factor(SIZE(occupation_numbers)))
1322 scaling_factor = 2.0_dp*occupation_numbers
1354 ALLOCATE (scaling_factor(SIZE(occupation_numbers)))
1355 scaling_factor = 2.0_dp*occupation_numbers
H A Dqs_mom_methods.F145 nao=nao, nmo=nmo, occupation_numbers=occ_nums)
409 … CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff, occupation_numbers=occ_nums)
448 … CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff, occupation_numbers=occ_nums)
463 nao=nao, nmo=nmo, occupation_numbers=occ_nums)
H A Dadmm_methods.F580 occupation_numbers=occ_num_aux)
1021 REAL(dp), DIMENSION(:), POINTER :: occupation_numbers, scaling_factor local
1036 CALL get_mo_set(mo_set=mo_set, occupation_numbers=occupation_numbers)
1037 ALLOCATE (scaling_factor(SIZE(occupation_numbers)))
1038 scaling_factor = 2.0_dp*occupation_numbers
1552 REAL(dp), DIMENSION(:), POINTER :: occupation_numbers, scaling_factor local
1573 CALL get_mo_set(mo_set=mo_set, occupation_numbers=occupation_numbers)
1574 ALLOCATE (scaling_factor(SIZE(occupation_numbers)))
1576 scaling_factor = 2.0_dp*occupation_numbers
1616 CALL get_mo_set(mo_set=mo_set, occupation_numbers=occupation_numbers)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_propagation_utils.F383 CALL cp_fm_column_scale(mos_occ%matrix, mos(i)%mo_set%occupation_numbers/alpha)
390 CALL cp_fm_column_scale(mos_occ%matrix, mos(i)%mo_set%occupation_numbers/alpha)
500 CALL cp_fm_column_scale(mos_occ(re)%matrix, mos(i)%mo_set%occupation_numbers/alpha)
502 CALL cp_fm_column_scale(mos_occ(im)%matrix, mos(i)%mo_set%occupation_numbers/alpha)

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