/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | fermi_utils.F | 68 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 …]
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H A D | qs_mo_types.F | 56 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 …]
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H A D | qs_mo_occupation.F | 437 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 …]
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H A D | qs_initial_guess.F | 786 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 …]
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H A D | qs_mom_methods.F | 127 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
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H A D | qs_fb_env_methods.F | 151 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
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H A D | qs_environment.F | 512 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, &
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H A D | qs_linres_issc_utils.F | 461 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
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H A D | qs_diis.F | 249 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)
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H A D | qs_linres_current.F | 336 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 …]
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H A D | qs_tddfpt2_utils.F | 236 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | fermi_utils.F | 68 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 …]
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H A D | qs_mo_types.F | 56 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 …]
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H A D | qs_initial_guess.F | 698 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 …]
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H A D | qs_mo_occupation.F | 392 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 …]
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H A D | qs_mom_methods.F | 127 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
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H A D | qs_fb_env_methods.F | 151 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
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H A D | qs_linres_issc_utils.F | 461 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
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H A D | qs_environment.F | 497 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, &
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H A D | qs_diis.F | 249 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)
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H A D | qs_linres_current.F | 330 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 …]
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H A D | qs_p_env_methods.F | 374 REAL(KIND=dp) :: maxocc local 483 nmo=nmo, maxocc=maxocc) 490 CALL dbcsr_scale(rho_ao(spin)%matrix, alpha_scalar=maxocc)
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/dports/science/madness/madness-ebb3fd7/src/apps/hf/ |
H A D | electronicstructureparams.h | 80 double maxocc; member 123 maxocc & kpoints & fractional & maxsub & in serialize() 147 maxocc = 2.0; in ElectronicStructureParams() 148 nbands = nelec/maxocc + nempty; in ElectronicStructureParams()
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/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/include/algo/dustmask/ |
H A D | sdust.tex | 302 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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/dports/biology/ncbi-blast+/ncbi-blast-2.12.0+-src/c++/include/algo/dustmask/ |
H A D | sdust.tex | 302 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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