/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/pw/ |
H A D | dg_rho0_types.F | 48 REAL(KIND=dp), DIMENSION(:), POINTER :: zet component 67 gcc, zet, density) argument 72 REAL(KIND=dp), OPTIONAL, POINTER :: gcc(:), zet(:) local 81 IF (PRESENT(zet)) dg_rho0%zet => zet 113 IF (PRESENT(zet)) zet => dg_rho0%zet 131 NULLIFY (dg_rho0%zet) 184 IF (ASSOCIATED(dg_rho0%zet)) THEN 185 DEALLOCATE (dg_rho0%zet) 189 NULLIFY (dg_rho0%zet) 211 CALL dg_rho0_pme_gauss(dg_rho0%density, dg_rho0%zet(1)) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/pw/ |
H A D | dg_rho0_types.F | 48 REAL(KIND=dp), DIMENSION(:), POINTER :: zet component 67 gcc, zet, density) argument 72 REAL(KIND=dp), OPTIONAL, POINTER :: gcc(:), zet(:) local 81 IF (PRESENT(zet)) dg_rho0%zet => zet 112 IF (PRESENT(zet)) zet => dg_rho0%zet 130 NULLIFY (dg_rho0%zet) 183 IF (ASSOCIATED(dg_rho0%zet)) THEN 184 DEALLOCATE (dg_rho0%zet) 188 NULLIFY (dg_rho0%zet) 210 CALL dg_rho0_pme_gauss(dg_rho0%density, dg_rho0%zet(1)) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/external/libbeef/ |
H A D | pbecor.c | 171 /* Subroutine */ void corpbespin(double rs, double t, double zet, in corpbespin() argument 237 z4 = zet*zet*zet*zet; in corpbespin() 238 f = (pow(1.+zet,4./3.)+pow(1.-zet,4./3.)-2.)/GAM; in corpbespin() 248 fz = 4./3.*(pow(1.+zet,1./3.)-pow(1.-zet,1./3.))/GAM; in corpbespin() 249 eczet = 4.*pow(zet,3)*f*(ep-eu+alfm/fzz)+fz*(z4*ep-z4*eu-(1.-z4)*alfm/fzz); in corpbespin() 250 comm = *ec - rs*ecrs/3. - zet*eczet; in corpbespin() 263 g = 0.5*(pow(1.+zet,2./3.)+pow(1.-zet,2./3.)); in corpbespin() 266 dg = (1./3.) * (pow(1.+zet,-1./3.)-pow(1.-zet,-1./3.)); in corpbespin() 288 + tmp4*(1.-zet); in corpbespin() 290 - tmp4*(1.+zet); in corpbespin()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/ |
H A D | pw92c.f | 89 real*8 zet 116 zet = (nup-ndn)/n 117 zet_nup = -(zet - 1.0d0) 118 zet_ndn = -(zet + 1.0d0) 119 zetpm_1_3 = (1.0d0+zet*alpha_zeta)**onethirdm 120 zetmm_1_3 = (1.0d0-zet*alpha_zeta)**onethirdm 124 F =( (1.0d0+zet*alpha_zeta)*zetp_1_3 125 > + (1.0d0-zet*alpha_zeta)*zetm_1_3 145 z4 = zet**4 160 > - zet * ec_lda_zet [all …]
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H A D | pbe96c.f | 107 real*8 zet,twoksg local 159 zet = (nup-ndn)/n 167 zet_nup = -(zet - 1.0d0) 168 zet_ndn = -(zet + 1.0d0) 216 z4 = zet**4 269 > - zet * ec_lda_zet 272 > - zet * ec_lda_zet 410 real*8 zet,twoksg local 456 zet = 1.0d0 513 z4 = zet**4 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/ |
H A D | pw92c.f | 89 real*8 zet 116 zet = (nup-ndn)/n 117 zet_nup = -(zet - 1.0d0) 118 zet_ndn = -(zet + 1.0d0) 119 zetpm_1_3 = (1.0d0+zet*alpha_zeta)**onethirdm 120 zetmm_1_3 = (1.0d0-zet*alpha_zeta)**onethirdm 124 F =( (1.0d0+zet*alpha_zeta)*zetp_1_3 125 > + (1.0d0-zet*alpha_zeta)*zetm_1_3 145 z4 = zet**4 160 > - zet * ec_lda_zet [all …]
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H A D | pbe96c.f | 107 real*8 zet,twoksg 159 zet = (nup-ndn)/n 167 zet_nup = -(zet - 1.0d0) 168 zet_ndn = -(zet + 1.0d0) 216 z4 = zet**4 269 > - zet * ec_lda_zet 272 > - zet * ec_lda_zet 410 real*8 zet,twoksg 456 zet = 1.0d0 513 z4 = zet**4 [all …]
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/dports/science/xcfun/xcfun-2.1.1-1-gf87ca0e/src/functionals/ |
H A D | m0xy_fun.hpp | 64 template <typename num> static num zet(const num & rho, const num & tau) { in zet() function 74 static num gamma(const parameter alpha, const num & chi2, const num & zet) { in gamma() argument 75 return 1 + alpha * (chi2 + zet); in gamma() 88 const num & zet) { in h() argument 89 num gam1 = gamma(alpha, chi2, zet); in h() 92 num t2 = (d[1] * chi2 + d[2] * zet) / (gam1 * gam1); in h() 94 (chi2 * (d[3] * chi2 + d[4] * zet) + d[5] * zet * zet) / (gam1 * gam1 * gam1); in h() 206 const num & zet, in m06_c_para() argument 212 h(param_d, alpha_c_parallel, chi2, zet)) * in m06_c_para()
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/dports/devel/level-zero/level-zero-1.7.4/source/loader/ |
H A D | zet_ldrddi.cpp | 94 auto pfnAttach = dditable->zet.Debug.pfnAttach; in zetDebugAttach() 132 auto pfnDetach = dditable->zet.Debug.pfnDetach; in zetDebugDetach() 170 auto pfnReadEvent = dditable->zet.Debug.pfnReadEvent; in zetDebugReadEvent() 220 auto pfnInterrupt = dditable->zet.Debug.pfnInterrupt; in zetDebugInterrupt() 245 auto pfnResume = dditable->zet.Debug.pfnResume; in zetDebugResume() 273 auto pfnReadMemory = dditable->zet.Debug.pfnReadMemory; in zetDebugReadMemory() 430 auto pfnGet = dditable->zet.MetricGroup.pfnGet; in zetMetricGroupGet() 538 auto pfnGet = dditable->zet.Metric.pfnGet; in zetMetricGet() 647 auto pfnOpen = dditable->zet.MetricStreamer.pfnOpen; in zetMetricStreamerOpen() 936 auto pfnReset = dditable->zet.MetricQuery.pfnReset; in zetMetricQueryReset() [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/eri_mme/ |
H A D | eri_mme_test.F | 62 INTENT(IN) :: zet local 85 nzet = SIZE(zet) 101 … CALL eri_mme_2c_integrate(param, 0, l_max, 0, l_max, zet(izet), zet(izet), rabc(:, iab), & 119 CALL eri_mme_2c_integrate(param, 0, l, 0, l, zet(izet), zet(izet), rabc(:, iab), & 149 l, zet(izet), time(l, izet)/nrep, acc 187 SUBROUTINE eri_mme_3c_perf_acc_test(param, l_max, zet, rabc, nrep, nsample, & argument 192 INTENT(IN) :: zet local 218 nzet = SIZE(zet) 231 CALL overlap_dist_expansion_test(l_max, l_max, zet(izeta), zet(izetb), & 274 … CALL eri_mme_3c_integrate(param, 0, la, 0, lb, 0, lc, zet(izeta), zet(izetb), zet(izetc), & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/eri_mme/ |
H A D | eri_mme_test.F | 62 INTENT(IN) :: zet local 85 nzet = SIZE(zet) 101 … CALL eri_mme_2c_integrate(param, 0, l_max, 0, l_max, zet(izet), zet(izet), rabc(:, iab), & 119 CALL eri_mme_2c_integrate(param, 0, l, 0, l, zet(izet), zet(izet), rabc(:, iab), & 149 l, zet(izet), time(l, izet)/nrep, acc 187 SUBROUTINE eri_mme_3c_perf_acc_test(param, l_max, zet, rabc, nrep, nsample, & argument 192 INTENT(IN) :: zet local 218 nzet = SIZE(zet) 231 CALL overlap_dist_expansion_test(l_max, l_max, zet(izeta), zet(izetb), & 274 … CALL eri_mme_3c_integrate(param, 0, la, 0, lb, 0, lc, zet(izeta), zet(izetb), zet(izetc), & [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | auto_basis.F | 190 zet = 0.0_dp 205 DEALLOCATE (zet) 327 ALLOCATE (zet(1, nsets)) 328 zet = 0.0_dp 355 DEALLOCATE (zet) 474 zet = 0.0_dp 571 DEALLOCATE (zet) 606 zet=zet, & 635 zeta = zet(i, iset) + zet(j, iset) 718 p = zet(ia) + zet(ib) + amet [all …]
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H A D | ewald_pw_methods.F | 163 REAL(dp), POINTER :: gcc(:), zet(:) local 168 CALL dg_rho0_get(dg_rho0, gcc=gcc, zet=zet) 173 IF (.NOT. ASSOCIATED(zet)) THEN 174 ALLOCATE (zet(1)) 180 zet(1) = alpha 181 CALL dg_rho0_set(dg_rho0, TYPE=ewald_type, zet=zet)
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H A D | lri_optimize_ri_basis.F | 291 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet local 295 NULLIFY (fbas, gcc_orig, npgf, nshell, zet) 314 npgf=npgf, nset=nset, zet=zet) 319 x(n + 1) = MAXVAL(zet(1:npgf(iset), iset)) 320 x(n + 2) = MINVAL(zet(1:npgf(iset), iset)) 354 npgf=npgf, nset=nset, nshell=nshell, zet=zet) 473 NULLIFY (fbas, gcc_orig, npgf, nshell, zet_trans, zet) 482 zet => x(1:nvar_exp) 495 zet => fbas%zet(1:npgf(iset), iset) 584 zet(i) = zet_max*q**(i - 1) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | auto_basis.F | 181 zet = 0.0_dp 196 DEALLOCATE (zet) 313 ALLOCATE (zet(1, nsets)) 314 zet = 0.0_dp 341 DEALLOCATE (zet) 460 zet = 0.0_dp 557 DEALLOCATE (zet) 592 zet=zet, & 621 zeta = zet(i, iset) + zet(j, iset) 704 p = zet(ia) + zet(ib) + amet [all …]
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H A D | ewald_pw_methods.F | 163 REAL(dp), POINTER :: gcc(:), zet(:) local 168 CALL dg_rho0_get(dg_rho0, gcc=gcc, zet=zet) 173 IF (.NOT. ASSOCIATED(zet)) THEN 174 ALLOCATE (zet(1)) 180 zet(1) = alpha 181 CALL dg_rho0_set(dg_rho0, TYPE=ewald_type, zet=zet)
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H A D | lri_optimize_ri_basis.F | 291 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet local 295 NULLIFY (fbas, gcc_orig, npgf, nshell, zet) 314 npgf=npgf, nset=nset, zet=zet) 319 x(n + 1) = MAXVAL(zet(1:npgf(iset), iset)) 320 x(n + 2) = MINVAL(zet(1:npgf(iset), iset)) 354 npgf=npgf, nset=nset, nshell=nshell, zet=zet) 473 NULLIFY (fbas, gcc_orig, npgf, nshell, zet_trans, zet) 482 zet => x(1:nvar_exp) 495 zet => fbas%zet(1:npgf(iset), iset) 584 zet(i) = zet_max*q**(i - 1) [all …]
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/dports/editors/kate/kate-21.12.3/po/hu/ |
H A D | ktexteditorpreviewplugin.po | 23 msgstr "Előnézet" 33 msgstr "Előnézet rögzítése a jelenlegi dokumentumhoz" 38 msgstr "Jelenlegi nézet feloldása" 43 msgstr "Jelenlegi nézet feloldása" 48 msgstr "Előnézet automatikus frissítése" 59 msgstr "Előnézet frissítése kézzel" 71 msgstr "Előnézet frissítése" 76 msgstr "A jelenlegi dokumentum tartalma előnézetének frissítése" 81 msgstr "Nézet" 86 msgstr "Nem érhető el előnézet."
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | soft_basis_set.F | 74 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet local 77 NULLIFY (gcc, l, lmax, lmin, n, npgf, nshell, zet) 98 CALL reallocate(zet, 1, maxpgf, 1, nset) 109 minzet = orb_basis%zet(orb_basis%npgf(iset), iset) 111 IF (orb_basis%zet(ipgf, iset) < minzet) THEN 112 minzet = orb_basis%zet(ipgf, iset) 147 IF (orb_basis%zet(ipgf, iset) > 100.0_dp) THEN 163 zet(ipgf_s, iset_s) = orb_basis%zet(ipgf, iset) 197 CALL reallocate(soft_basis%zet, 1, maxpgf_s, 1, nset_s) 215 soft_basis%zet(ipgf, iset) = zet(ipgf, iset) [all …]
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H A D | basis_set_types.F | 306 bout%zet = bin%zet 356 zet(ip, l) = basis_set%zet(ipgf, iset) 365 zet(1:nprim(l), l) = -zet(1:nprim(l), l) 734 IF (PRESENT(zet)) zet => gto_basis_set%zet 1931 IF (PRESENT(zet)) gto_basis_set%zet(:, :) = zet(:, :) 2167 IF (PRESENT(zet)) zet => sto_basis_set%zet 2232 sto_basis_set%zet = zet(:) 2451 lq=lq, zet=zet) 2654 ab = 1._dp/(zet(i) + zet(j)) 2768 zet=zet) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | soft_basis_set.F | 74 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet local 77 NULLIFY (gcc, l, lmax, lmin, n, npgf, nshell, zet) 98 CALL reallocate(zet, 1, maxpgf, 1, nset) 109 minzet = orb_basis%zet(orb_basis%npgf(iset), iset) 111 IF (orb_basis%zet(ipgf, iset) < minzet) THEN 112 minzet = orb_basis%zet(ipgf, iset) 147 IF (orb_basis%zet(ipgf, iset) > 100.0_dp) THEN 163 zet(ipgf_s, iset_s) = orb_basis%zet(ipgf, iset) 197 CALL reallocate(soft_basis%zet, 1, maxpgf_s, 1, nset_s) 215 soft_basis%zet(ipgf, iset) = zet(ipgf, iset) [all …]
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H A D | basis_set_types.F | 301 bout%zet = bin%zet 351 zet(ip, l) = basis_set%zet(ipgf, iset) 360 zet(1:nprim(l), l) = -zet(1:nprim(l), l) 568 bout%zet(1:nc, nseto + iset) = bad%zet(1:nc, iset) 729 IF (PRESENT(zet)) zet => gto_basis_set%zet 1918 IF (PRESENT(zet)) gto_basis_set%zet(:, :) = zet(:, :) 2154 IF (PRESENT(zet)) zet => sto_basis_set%zet 2219 sto_basis_set%zet = zet(:) 2337 sto_basis_set%zet(iset) = zet 2438 lq=lq, zet=zet) [all …]
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/dports/science/qbox/qbox-public-rel1_73_3/src/ |
H A D | PBEFunctional.cpp | 402 double zet = ( rho_up - rho_dn ) / rhotot; in excpbe_sp() local 403 double g = 0.5 * ( pow(1.0+zet, third2) + pow(1.0-zet, third2) ); in excpbe_sp() 416 double z4 = zet * zet * zet * zet; in excpbe_sp() 417 double f = (pow(1.0+zet,third4)+pow(1.0-zet,third4)-2.0)/gam; in excpbe_sp() 424 double fz = third4 * ( pow(1.0+zet,third) - pow(1.0-zet,third))/gam; in excpbe_sp() 425 double eczet = 4.0 * (zet*zet*zet) * f * ( ep - eu + alfm/fzz ) + in excpbe_sp() 427 double comm = ec - rs * ecrs * third - zet * eczet; in excpbe_sp() 449 double gz = ( pow ( (1.0+zet)*(1.0+zet) + eta, sixthm ) - in excpbe_sp() 450 pow ( (1.0-zet)*(1.0-zet) + eta, sixthm ) ) * third; in excpbe_sp() 464 ccomm -= pref * zet; in excpbe_sp()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 59 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet local 64 zet => basis%zet 78 aif = 1.0_dp/((2._dp*zet(ipgf, iset))**l) 115 aai = basis%zet(ipgf, iset) 118 aaj = basis%zet(jpgf, iset) 158 zet_orb => orb_basis%zet 162 zet_ri => ri_basis%zet 233 zet = zet_orb(ipgf, iset) + zet_ri(jpgf, jset) 234 cjf = 1.0_dp/((2._dp*zet)**l) 272 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet local [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
H A D | generic_shg_integrals_init.F | 59 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet local 64 zet => basis%zet 78 aif = 1.0_dp/((2._dp*zet(ipgf, iset))**l) 115 aai = basis%zet(ipgf, iset) 118 aaj = basis%zet(jpgf, iset) 158 zet_orb => orb_basis%zet 162 zet_ri => ri_basis%zet 233 zet = zet_orb(ipgf, iset) + zet_ri(jpgf, jset) 234 cjf = 1.0_dp/((2._dp*zet)**l) 272 REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet local [all …]
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