/dports/science/octopus/octopus-10.5/src/system/ |
H A D | output_me_inc.F90 | 43 R_TYPE, allocatable :: psii(:, :), psij(:, :) 48 SAFE_ALLOCATE(psij(1:gr%mesh%np, 1:st%d%dim)) 80 psij(1:gr%mesh%np, 1) = psij(1:gr%mesh%np, 1)*multipole(1:gr%mesh%np) 96 SAFE_DEALLOCATE_A(psij) 128 R_TYPE, allocatable :: psii(:, :), psij(:, :) 133 SAFE_ALLOCATE(psij(1:gr%mesh%np, 1:st%d%dim)) 164 psij(1:gr%mesh%np, 1) = psij(1:gr%mesh%np, 1) * dipole(1:gr%mesh%np) 180 SAFE_DEALLOCATE_A(psij) 243 psij(1:gr%mesh%np, 1) = psij(1:gr%mesh%np, 1) * dipole (1:gr%mesh%np) 259 SAFE_DEALLOCATE_A(psij) [all …]
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H A D | xc_kli_pauli_inc.F90 | 29 CMPLX, allocatable :: weighted_hf(:,:,:), rho_i(:,:,:,:), psii(:), psij(:) 53 SAFE_ALLOCATE(psij(1:mesh%np)) 59 call states_elec_get_state(st, mesh, jj, ist, 1, psij) 61 …oep%socc*st%occ(ist,1)*conjg(psij(1:mesh%np)*oep%zlxc(1:mesh%np,ist,ii)) ! oep%zlxc => (\phi_j)^*u… 66 SAFE_DEALLOCATE_A(psij) 125 SAFE_ALLOCATE(psij(1:mesh%np)) 133 call states_elec_get_state(st, mesh, jj, kssi, 1, psij) 135 … rho_i(1:mesh%np,ii,jj,ist) = oep%socc*st%occ(kssi,1)*conjg(psij(1:mesh%np))*psii(1:mesh%np) 142 SAFE_DEALLOCATE_A(psij)
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/dports/games/gnubg/gnubg-1.06.002/ |
H A D | makebearoff.c | 996 short int *psij; in BearOff2() local 1064 if (!(psij = XhashLookup(ph, n * nThem + j))) { in BearOff2() 1066 psij = asij; in BearOff2() 1067 TSLookup(nThem, j, nTSP, nTSC, psij, n, fCubeful, pfTmp); in BearOff2() 1068 XhashAdd(ph, n * nThem + j, psij, fCubeful ? 8 : 2); in BearOff2() 1073 if (psij[0] < -asiBest[0]) { in BearOff2() 1077 asiBest[0] = ~psij[0]; in BearOff2() 1085 if (psij[3] < -asiBest[1]) { in BearOff2() 1089 asiBest[1] = ~psij[3]; in BearOff2() 1094 k = CubeEquity(psij[2], psij[3], EQUITY_P1); in BearOff2() [all …]
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/dports/science/octopus/octopus-10.5/src/states/ |
H A D | states_elec_calc_inc.F90 | 208 R_TYPE, allocatable :: aa(:), psii(:, :), psij(:, :) 228 SAFE_ALLOCATE(psij(1:mesh%np, 1:st%d%dim)) 344 SAFE_DEALLOCATE_A(psij) 1799 R_TYPE, allocatable :: psii(:, :), psij(:, :) 1804 SAFE_ALLOCATE(psij(1:gr%mesh%np_part, 1:st%d%dim)) 1823 psij(1:np, 1) = R_CONJ(psii(1:np, 1))*vhxc(1:np, 1)*psij(1:np, 1) 1825 me = - X(mf_integrate)(gr%mesh, psij(:, 1)) 1838 SAFE_DEALLOCATE_A(psij) 1866 R_TYPE, pointer :: psii(:), psij(:), psil(:) 1947 psij => wfs%X(ff_linear)(:, ibind) [all …]
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/dports/science/madness/madness-ebb3fd7/src/apps/hf/ |
H A D | eigsolver.cc | 351 funcT psij = _phis[pj]; in solve() local 352 double overlap = inner(tmp, psij); in solve() 353 tmp -= overlap*psij; in solve()
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/dports/math/symmetrica/symmetrica-e29c85915f368d6fb2f89d703b6695ff29ab9eae/src/ |
H A D | boe.c | 234 psii,psij; local 291 psij = callocobject(); 298 erg += tab_funk(n,part,S_V_I(tab,j),psij); 299 erg += div(psii,psij,psi); 402 erg += tab_funk(n,part,S_V_I(tab,j),psij); 403 erg += div(psij,psii,psi); 1195 psii,psij; local 1278 psij = callocobject(); 1323 erg += tab_funk(n,part,S_V_I(tab,fac+j),psij); 1324 erg += div(psij,psii,psi); [all …]
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/dports/math/R-cran-lme4/lme4/R/ |
H A D | profile.R | 989 psij <- predict(tr$sij) functionVar 993 llines(psij$y, psij$x, ...) 1009 psij <- predict(tr$sij) functionVar 1013 llines(predy(bsp[[ii]], psij$x), predy(bsp[[jj]], psij$y), ...)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/psi/ |
H A D | cpsi.F | 2933 integer Gx(2),Gy(2),Gz(2),tmp(2),psii,psij 2982 psij = cpsi_data_get_ptr(psi1_tag,nbq,j) 2984 psij = cpsi_data_get_ptr(psi1_excited_tag,nbq,j-ne(ms)) 2997 > dbl_mb(psij), 3005 > dbl_mb(psij), 3013 > dbl_mb(psij),
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/dports/biology/viennarna/ViennaRNA-2.4.18/src/ViennaRNA/ |
H A D | snofold.c | 474 int psij, hx, hx2, *stack, *stack2; in make_pscores() local 508 psij = pscore[indx[j] + i]; /* store for later */ in make_pscores() 517 pscore[indx[j] + i] = (psij > 0) ? psij : 0; in make_pscores()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/psi/ |
H A D | cpsi.F | 4027 integer Gx(2),Gy(2),Gz(2),tmp(2),psii,psij 4076 psij = cpsi_data_get_ptr(psi1_tag,nbq,j) 4078 psij = cpsi_data_get_ptr(psi1_excited_tag,nbq,j-ne(ms)) 4091 > dbl_mb(psij), 4099 > dbl_mb(psij), 4107 > dbl_mb(psij),
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/pulling/ |
H A D | pull_rotation.cpp | 3090 real psij, psijstar; in do_radial_motion2() local 3162 psij = gmx::invsqrt(fac); /* 1 */ in do_radial_motion2() 3166 svmul(psij, v_xj_u, sj); /* sj = psij * (v x (xj-u) ) */ in do_radial_motion2() 3173 svmul(psijstar / psij, rj, tmpvec); in do_radial_motion2() 3174 svmul(psijstar * psijstar / (psij * psij * psij) * sjrj, sj, tmpvec2); in do_radial_motion2()
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/dports/math/nfft/nfft-3.5.2/kernel/nfft/ |
H A D | nfft.c | 2136 const R *psij; in nfft_trafo_1d_compute() local 2137 psij = psij_const; in nfft_trafo_1d_compute() 2143 for (l = 1, gj = g + u, (*fj) = (*psij++) * (*gj++); l <= 2*m+1; l++) in nfft_trafo_1d_compute() 2144 (*fj) += (*psij++) * (*gj++); in nfft_trafo_1d_compute() 2149 (*fj) += (*psij++) * (*gj++); in nfft_trafo_1d_compute() 2151 (*fj) += (*psij++) * (*gj++); in nfft_trafo_1d_compute() 2161 const R *psij; in nfft_adjoint_1d_compute_serial() local 2162 psij = psij_const; in nfft_adjoint_1d_compute_serial() 2169 (*gj++) += (*psij++) * (*fj); in nfft_adjoint_1d_compute_serial() 2174 (*gj++) += (*psij++) * (*fj); in nfft_adjoint_1d_compute_serial() [all …]
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