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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dfermi_utils.F68 occupation = maxocc
71 occupation = maxocc
116 SUBROUTINE Fermi2(f, nel, kTS, e, mu, wk, t, maxocc) argument
160 f(is, ik) = maxocc*tmp2
161 kTS = kTS + t*maxocc*(term1 + term2)*wk(ik)
168 f(is, ik) = maxocc
219 my_estate = NINT(maxocc)
286 SUBROUTINE Fermikp(f, mu, kTS, e, nel, wk, t, maxocc) argument
309 CALL Fermi2(f, N_now, kTS, e, mu, wk, t, maxocc)
326 CALL Fermi2(f, N_now, kTS, e, mu, wk, t, maxocc)
[all …]
H A Dqs_mo_types.F56 REAL(KIND=dp) :: maxocc component
108 mo_set_new%maxocc = mo_set_old%maxocc
153 mo_set_new%maxocc = mo_set_old%maxocc
216 mo_set%maxocc = maxocc
288 IF (MODULO(mo_set%nelectron, INT(mo_set%maxocc)) == 0) THEN
289 nomo = NINT(mo_set%nelectron/mo_set%maxocc)
290 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
292 nomo = INT(mo_set%nelectron/mo_set%maxocc) + 1
294 mo_set%occupation_numbers(1:nomo - 1) = mo_set%maxocc
413 IF (PRESENT(maxocc)) maxocc = mo_set%maxocc
[all …]
H A Dqs_mo_occupation.F437 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
445 IF (MODULO(mo_set%nelectron, INT(mo_set%maxocc)) == 0) THEN
446 nomo = NINT(mo_set%nelectron/mo_set%maxocc)
448 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
450 nomo = INT(mo_set%nelectron/mo_set%maxocc) + 1
452 mo_set%occupation_numbers(1:nomo - 1) = mo_set%maxocc
470 irmo = CEILING(delectron/REAL(mo_set%maxocc, KIND=dp))
472 delectron = delectron - REAL(mo_set%maxocc, KIND=dp)
489 delectron = total_zeff_corr - REAL(mo_set%maxocc, KIND=dp)
493 irmo = CEILING(delectron/REAL(mo_set%maxocc, KIND=dp))
[all …]
H A Dqs_initial_guess.F786 maxocc=maxocc, &
1345 maxocc = 2.0_dp
1347 maxocc = 1.0_dp
1453 pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1474 pdiag(isgfa + 4) = (-yy)*0.5_dp*maxocc
1475 pdiag(isgfa + 5) = (-yy)*0.5_dp*maxocc
1476 pdiag(isgfa + 6) = (-yy)*0.5_dp*maxocc
1513 nelec = maxocc*REAL(2*la + 1, dp)
1516 paa = maxocc
1519 paa = maxocc*econf(la)/nelec
[all …]
H A Dqs_mom_methods.F127 REAL(kind=dp) :: maxocc local
144 CALL get_mo_set(mo_set=mo_set, maxocc=maxocc, &
212 IF (occ_nums(lfomo) /= maxocc) EXIT
388 REAL(kind=dp) :: maxocc local
462 CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=maxocc, mo_coeff=mo_coeff, &
514 IF (occ_nums(lfomo) /= maxocc) EXIT
H A Dqs_fb_env_methods.F151 flexible_electron_count, KTS_filtered, maxocc, mu_filtered local
246 CALL get_mo_set(mo_set=mos(1)%mo_set, maxocc=maxocc)
247 CALL fb_env_build_trial_fns_auto(fb_env, qs_env, maxocc)
259 maxocc=maxocc)
320 maxocc=maxocc, &
329 maxocc=maxocc, &
974 SUBROUTINE fb_env_build_trial_fns_auto(fb_env, qs_env, maxocc) argument
978 REAL(KIND=dp), INTENT(IN) :: maxocc local
1056 (maxocc*REAL(nfunctions(ikind), dp) .GE. zeff)) THEN
1102 (maxocc*REAL(itrial, dp) .GE. zeff)) THEN
H A Dqs_environment.F512 REAL(dp) :: alpha, ccore, ewald_rcut, maxocc, & local
1310 maxocc = nelectron
1324 maxocc = MAXVAL(nelectron_spin)
1332 maxocc = 2.0_dp
1342 maxocc = 1.0_dp
1479 maxocc=maxocc, &
1500 maxocc=maxocc, &
1516 maxocc=maxocc, &
H A Dqs_linres_issc_utils.F461 maxocc local
519 CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff, maxocc=maxocc)
547 issc_fc = 2.0_dp*2.0_dp*maxocc*facfc*buf
573 issc_sd = 2.0_dp*maxocc*facsd*buf
595 issc_pso = -2.0_dp*maxocc*facpso*buf
633 issc_dso = 2.0_dp*maxocc*buf
H A Dqs_diis.F249 REAL(KIND=dp) :: maxocc, tmp local
306 maxocc=maxocc)
350 CALL cp_fm_symm("L", "U", nao, homo, maxocc, parameters, c, 0.0_dp, kc(ispin)%matrix)
H A Dqs_linres_current.F336 CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=maxocc)
343 ncol=nmo, alpha=maxocc)
392 ncol=nmo, alpha=maxocc)
398 ncol=nmo, alpha=maxocc)
404 ncol=nmo, alpha=maxocc)
2285 int_current_tmp, maxocc local
2459 CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=maxocc)
2645 chi(idir) = chi(idir) + maxocc*chi_tmp
2711 maxocc local
2843 CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=maxocc)
[all …]
H A Dqs_tddfpt2_utils.F236 REAL(kind=dp) :: element, maxocc local
252 CALL get_mo_set(mo_set, nao=nao, nmo=nmo_scf, homo=nmo_occ, maxocc=maxocc, &
299 REAL(nelectrons, dp), maxocc, flexible_electron_count=0.0_dp)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dfermi_utils.F68 occupation = maxocc
71 occupation = maxocc
116 SUBROUTINE Fermi2(f, nel, kTS, e, mu, wk, t, maxocc) argument
160 f(is, ik) = maxocc*tmp2
161 kTS = kTS + t*maxocc*(term1 + term2)*wk(ik)
168 f(is, ik) = maxocc
219 my_estate = NINT(maxocc)
286 SUBROUTINE Fermikp(f, mu, kTS, e, nel, wk, t, maxocc) argument
309 CALL Fermi2(f, N_now, kTS, e, mu, wk, t, maxocc)
326 CALL Fermi2(f, N_now, kTS, e, mu, wk, t, maxocc)
[all …]
H A Dqs_mo_types.F56 REAL(KIND=dp) :: maxocc component
109 mo_set_new%maxocc = mo_set_old%maxocc
172 mo_set%maxocc = maxocc
244 IF (MODULO(mo_set%nelectron, INT(mo_set%maxocc)) == 0) THEN
245 nomo = NINT(mo_set%nelectron/mo_set%maxocc)
246 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
248 nomo = INT(mo_set%nelectron/mo_set%maxocc) + 1
250 mo_set%occupation_numbers(1:nomo - 1) = mo_set%maxocc
359 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: maxocc local
369 IF (PRESENT(maxocc)) maxocc = mo_set%maxocc
[all …]
H A Dqs_initial_guess.F698 maxocc=maxocc, &
1252 maxocc = 2.0_dp
1254 maxocc = 1.0_dp
1360 pdiag(isgfa) = (zeff - yy)*0.5_dp*maxocc
1381 pdiag(isgfa + 4) = (-yy)*0.5_dp*maxocc
1382 pdiag(isgfa + 5) = (-yy)*0.5_dp*maxocc
1383 pdiag(isgfa + 6) = (-yy)*0.5_dp*maxocc
1420 nelec = maxocc*REAL(2*la + 1, dp)
1423 paa = maxocc
1426 paa = maxocc*econf(la)/nelec
[all …]
H A Dqs_mo_occupation.F392 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
400 IF (MODULO(mo_set%nelectron, INT(mo_set%maxocc)) == 0) THEN
401 nomo = NINT(mo_set%nelectron/mo_set%maxocc)
403 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
405 nomo = INT(mo_set%nelectron/mo_set%maxocc) + 1
407 mo_set%occupation_numbers(1:nomo - 1) = mo_set%maxocc
408 mo_set%occupation_numbers(nomo) = mo_set%nelectron - (nomo - 1)*mo_set%maxocc
463 smear%electronic_temperature, mo_set%maxocc, xas_estate, occ_estate)
484 IF (mo_set%occupation_numbers(imo) < mo_set%maxocc) THEN
555 mo_set%occupation_numbers(imo) = MIN(mo_set%maxocc, nelec*edelta/edist)
[all …]
H A Dqs_mom_methods.F127 REAL(kind=dp) :: maxocc local
144 CALL get_mo_set(mo_set=mo_set, maxocc=maxocc, &
212 IF (occ_nums(lfomo) /= maxocc) EXIT
388 REAL(kind=dp) :: maxocc local
462 CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=maxocc, mo_coeff=mo_coeff, &
514 IF (occ_nums(lfomo) /= maxocc) EXIT
H A Dqs_fb_env_methods.F151 flexible_electron_count, KTS_filtered, maxocc, mu_filtered local
246 CALL get_mo_set(mo_set=mos(1)%mo_set, maxocc=maxocc)
247 CALL fb_env_build_trial_fns_auto(fb_env, qs_env, maxocc)
259 maxocc=maxocc)
320 maxocc=maxocc, &
329 maxocc=maxocc, &
974 SUBROUTINE fb_env_build_trial_fns_auto(fb_env, qs_env, maxocc) argument
978 REAL(KIND=dp), INTENT(IN) :: maxocc local
1056 (maxocc*REAL(nfunctions(ikind), dp) .GE. zeff)) THEN
1102 (maxocc*REAL(itrial, dp) .GE. zeff)) THEN
H A Dqs_linres_issc_utils.F461 maxocc local
519 CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff, maxocc=maxocc)
547 issc_fc = 2.0_dp*2.0_dp*maxocc*facfc*buf
573 issc_sd = 2.0_dp*maxocc*facsd*buf
595 issc_pso = -2.0_dp*maxocc*facpso*buf
633 issc_dso = 2.0_dp*maxocc*buf
H A Dqs_environment.F497 REAL(dp) :: alpha, ccore, ewald_rcut, maxocc, & local
1229 maxocc = nelectron
1243 maxocc = MAXVAL(nelectron_spin)
1251 maxocc = 2.0_dp
1261 maxocc = 1.0_dp
1393 maxocc=maxocc, &
1414 maxocc=maxocc, &
H A Dqs_diis.F249 REAL(KIND=dp) :: maxocc, tmp local
306 maxocc=maxocc)
350 CALL cp_fm_symm("L", "U", nao, homo, maxocc, parameters, c, 0.0_dp, kc(ispin)%matrix)
H A Dqs_linres_current.F330 CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=maxocc)
337 ncol=nmo, alpha=maxocc)
386 ncol=nmo, alpha=maxocc)
392 ncol=nmo, alpha=maxocc)
398 ncol=nmo, alpha=maxocc)
2102 int_current_tmp, maxocc local
2276 CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=maxocc)
2462 chi(idir) = chi(idir) + maxocc*chi_tmp
2528 maxocc local
2660 CALL get_mo_set(mo_set=mos(ispin)%mo_set, maxocc=maxocc)
[all …]
H A Dqs_p_env_methods.F374 REAL(KIND=dp) :: maxocc local
483 nmo=nmo, maxocc=maxocc)
490 CALL dbcsr_scale(rho_ao(spin)%matrix, alpha_scalar=maxocc)
/dports/science/madness/madness-ebb3fd7/src/apps/hf/
H A Delectronicstructureparams.h80 double maxocc; member
123 maxocc & kpoints & fractional & maxsub & in serialize()
147 maxocc = 2.0; in ElectronicStructureParams()
148 nbands = nelec/maxocc + nempty; in ElectronicStructureParams()
/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/include/algo/dustmask/
H A Dsdust.tex302 of triplet values that occur $i$ times in |w|. Let $|maxocc(w)|$ be the largest positive
303 integer, such that there is a triplet value that occurs $|maxocc(w)|$ times in |w|. Then
306 l = \sum_{i=0}^{|maxocc(w)|}{n_ii}
309 (l-1)S(|w|) = \sum_{i=0}^{|maxocc(w)|}{n_i\frac{i(i-1)}{2}}
312 We are looking for the largest integer |threshocc| such that if $|maxocc(w)| \le |threshocc|$
325 Let |w| be a window and |maxocc(w)| defined as above. If
328 |maxocc(w)| \le 2T
333 \proof Let $M = |maxocc(w)|$. We can assume that $M > 1$, because if every triplet appears at most …
346 identical triplets, then $|maxocc(w)| = |threshocc| + 1$ and $S(|w|) = T + 1 > T$.
/dports/biology/ncbi-blast+/ncbi-blast-2.12.0+-src/c++/include/algo/dustmask/
H A Dsdust.tex302 of triplet values that occur $i$ times in |w|. Let $|maxocc(w)|$ be the largest positive
303 integer, such that there is a triplet value that occurs $|maxocc(w)|$ times in |w|. Then
306 l = \sum_{i=0}^{|maxocc(w)|}{n_ii}
309 (l-1)S(|w|) = \sum_{i=0}^{|maxocc(w)|}{n_i\frac{i(i-1)}{2}}
312 We are looking for the largest integer |threshocc| such that if $|maxocc(w)| \le |threshocc|$
325 Let |w| be a window and |maxocc(w)| defined as above. If
328 |maxocc(w)| \le 2T
333 \proof Let $M = |maxocc(w)|$. We can assume that $M > 1$, because if every triplet appears at most …
346 identical triplets, then $|maxocc(w)| = |threshocc| + 1$ and $S(|w|) = T + 1 > T$.

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