/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/ |
H A D | gridQpqPotential.F | 29 integer igrid,nqpts 39 do igrid = 1,nqpts 49 closegridpts(igrid) = igrid 53 do igrid = 1,nqpts 63 closegridpts(igrid) = igrid 67 do igrid = 1,nqpts 77 closegridpts(igrid) = igrid 81 do igrid = 1,nqpts 91 closegridpts(igrid) = igrid 105 closegridpts(igrid) = igrid [all …]
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H A D | gridNuclearPotential.F | 16 integer iatom,natoms,geom,igrid,nqpts 27 amat_nucl(igrid) = 0.d0 35 rx = nucCoords(1) - qxyz(1,igrid) 40 amat_nucl(igrid) = amat_nucl(igrid) - 43 closegridpts(igrid) = igrid 91 amat_nucl(igrid) = 0.d0 103 amat_nucl(igrid) = amat_nucl(igrid) - 107 closegridpts(igrid) = igrid 155 amat_nucl(igrid) = 0.d0 167 amat_nucl(igrid) = amat_nucl(igrid) - [all …]
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H A D | grid_zoracorr.F | 18 integer g_dens(2),igrid,natoms,npol 39 do igrid = 1,nqpts 40 amat(igrid,1) = 0.d0 46 amat_nucl(igrid) = 0.d0 48 closegridpts(igrid) = 0 73 do igrid = 1,nqpts 75 totPot = -amat_coul(igrid,1)-amat_coul(igrid,2) 76 & + amat_nucl(igrid) 78 totPot = -amat_coul(igrid,1)+amat_nucl(igrid) 101 if (igrid.eq.closegridpts(igrid)) then [all …]
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H A D | grid_zoracorr_FA.F | 31 do igrid = 1,nqpts 96 integer nqpts,igrid 105 do igrid = 1,nqpts 107 totPot = -amat_coul(igrid,1)-amat_coul(igrid,2) 110 totPot = -amat_coul(igrid,1)+amat_nucl(igrid) 113 if (igrid.ne.closegridpts(igrid)) then 116 amat(igrid,1)=valfn*qwght(igrid) 117 if (ipol.gt.1) amat(igrid,2) = valfn*qwght(igrid) 216 integer igrid,nqpts 245 integer igrid,nqpts [all …]
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H A D | calc_zora_NMRCS_SR.F | 643 integer i,igrid,nqpts 650 do igrid = 1,nqpts 667 & qxyz(1,igrid),qxyz(2,igrid),qxyz(3,igrid), 669 & amat_NMRnucl(1,igrid),amat_NMRnucl(2,igrid), 670 & amat_NMRnucl(3,igrid) 685 & qxyz(1,igrid),qxyz(2,igrid),qxyz(3,igrid), 687 & amat_NMRnucl(1,igrid),amat_NMRnucl(2,igrid), 697 closegridpts(igrid) = igrid 711 integer i,igrid,nqpts 718 do igrid = 1,nqpts [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/ |
H A D | gridQpqPotential.F | 29 integer igrid,nqpts 39 do igrid = 1,nqpts 49 closegridpts(igrid) = igrid 53 do igrid = 1,nqpts 63 closegridpts(igrid) = igrid 67 do igrid = 1,nqpts 77 closegridpts(igrid) = igrid 81 do igrid = 1,nqpts 91 closegridpts(igrid) = igrid 105 closegridpts(igrid) = igrid [all …]
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H A D | gridNuclearPotential.F | 16 integer iatom,natoms,geom,igrid,nqpts 27 amat_nucl(igrid) = 0.d0 35 rx = nucCoords(1) - qxyz(1,igrid) 40 amat_nucl(igrid) = amat_nucl(igrid) - 43 closegridpts(igrid) = igrid 91 amat_nucl(igrid) = 0.d0 103 amat_nucl(igrid) = amat_nucl(igrid) - 107 closegridpts(igrid) = igrid 155 amat_nucl(igrid) = 0.d0 167 amat_nucl(igrid) = amat_nucl(igrid) - [all …]
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H A D | grid_zoracorr.F | 18 integer g_dens(2),igrid,natoms,npol 39 do igrid = 1,nqpts 40 amat(igrid,1) = 0.d0 46 amat_nucl(igrid) = 0.d0 48 closegridpts(igrid) = 0 73 do igrid = 1,nqpts 75 totPot = -amat_coul(igrid,1)-amat_coul(igrid,2) 76 & + amat_nucl(igrid) 78 totPot = -amat_coul(igrid,1)+amat_nucl(igrid) 101 if (igrid.eq.closegridpts(igrid)) then [all …]
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H A D | grid_zoracorr_FA.F | 31 do igrid = 1,nqpts 96 integer nqpts,igrid 105 do igrid = 1,nqpts 107 totPot = -amat_coul(igrid,1)-amat_coul(igrid,2) 110 totPot = -amat_coul(igrid,1)+amat_nucl(igrid) 113 if (igrid.ne.closegridpts(igrid)) then 116 amat(igrid,1)=valfn*qwght(igrid) 117 if (ipol.gt.1) amat(igrid,2) = valfn*qwght(igrid) 216 integer igrid,nqpts 245 integer igrid,nqpts [all …]
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H A D | calc_zora_NMRCS_SR.F | 643 integer i,igrid,nqpts 650 do igrid = 1,nqpts 667 & qxyz(1,igrid),qxyz(2,igrid),qxyz(3,igrid), 669 & amat_NMRnucl(1,igrid),amat_NMRnucl(2,igrid), 670 & amat_NMRnucl(3,igrid) 685 & qxyz(1,igrid),qxyz(2,igrid),qxyz(3,igrid), 687 & amat_NMRnucl(1,igrid),amat_NMRnucl(2,igrid), 697 closegridpts(igrid) = igrid 711 integer i,igrid,nqpts 718 do igrid = 1,nqpts [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/mesh/ |
H A D | del2dx.c | 44 int igrid, tot_grid, icol; in main() local 77 tot_grid = igrid*igrid*igrid; in main() 91 buffer,igrid,igrid,igrid); in main() 143 igrid,igrid,igrid, in main() 146 igrid,igrid,igrid,tot_grid); in main() 152 for (i=0; i<igrid; i++) { in main() 154 for (k=0; k<igrid; k++) { in main() 155 index = k*(igrid)*(igrid)+j*(igrid)+i; in main() 166 for (i=0; i<igrid; i++) { in main() 168 for (k=0; k<igrid; k++) { in main() [all …]
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/dports/science/siconos/siconos-4.4.0/externals/netlib/odepack/test/ |
H A D | DLSODES-test.f | 43 igrid = 3 44 neq = igrid**2 55 do 60 m = 1,igrid 56 do 50 l = 1,igrid 59 ja(k) = j - igrid 179 data igrid/3/ 182 do 20 m = 1,igrid 183 do 10 l = 1,igrid 185 if (m .ne. 1) ydot(j-igrid) = ydot(j-igrid) + y(j) 198 data igrid/3/ [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/ |
H A D | calc_modelpotential.F | 39 integer igrid,igau 51 do igrid = 1,nqpts 52 amat_mp(igrid) = 0.d0 58 rx = nucCoords(1) - qxyz(1,igrid) 59 ry = nucCoords(2) - qxyz(2,igrid) 60 rz = nucCoords(3) - qxyz(3,igrid) 72 amat_mp(igrid) = amat_mp(igrid) + atom_mp/dist 74 closegridpts(igrid) = igrid
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/ |
H A D | calc_modelpotential.F | 39 integer igrid,igau 51 do igrid = 1,nqpts 52 amat_mp(igrid) = 0.d0 58 rx = nucCoords(1) - qxyz(1,igrid) 59 ry = nucCoords(2) - qxyz(2,igrid) 60 rz = nucCoords(3) - qxyz(3,igrid) 72 amat_mp(igrid) = amat_mp(igrid) + atom_mp/dist 74 closegridpts(igrid) = igrid
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/dports/science/eccodes/eccodes-2.23.0-Source/tests/ |
H A D | grib_lam_gp.c | 843 int igrid; in main() local 845 for (igrid = 0; igrid < 3; igrid++) { in main() 850 len = strlen(grids[igrid]); in main() 851 GRIB_CHECK(grib_set_string(h, "gridType", grids[igrid], &len), 0); in main() 862 if (igrid == 0) { in main() 876 else if (igrid == 1) { in main() 885 else if (igrid == 2) { in main() 918 sprintf(f, "lam_gp_%s.grib", grids[igrid]); in main() 941 sprintf(f, "lam_gp_%s.grib", grids[igrid]); in main() 951 printf("%s : %lf\n", grids[igrid], norm); in main() [all …]
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H A D | grib_lam_bf.c | 687 int igrid, itrunc; in main() local 719 for (igrid = 0; igrid < 3; igrid++) { in main() 724 len = strlen(grids[igrid]); in main() 725 GRIB_CHECK(grib_set_string(h, "gridType", grids[igrid], &len), 0); in main() 739 if (igrid == 0) { in main() 750 else if (igrid == 1) { in main() 758 else if (igrid == 2) { in main() 781 sprintf(f, "lam_bf_%s_%s.grib", grids[igrid], trunc[itrunc].name); in main() 805 sprintf(f, "lam_bf_%s_%s.grib", grids[igrid], trunc[itrunc].name); in main() 844 if (strcmp(geometry, grids[igrid])) { in main()
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/dports/science/helfem/HelFEM-21461e9/src/atomic/ |
H A D | basis.cpp | 53 arma::vec normal_grid(int num_el, double rmax, int igrid, double zexp) { in normal_grid() argument 54 return utils::get_grid(rmax,num_el,igrid,zexp); in normal_grid() 62 arma::vec belec(utils::get_grid(rmax-rnuc,num_el,igrid,zexp)); in finite_nuclear_grid() 67 return utils::get_grid(rmax,num_el,igrid,zexp); in finite_nuclear_grid() 71 …grid(int num_el0, int Zm, int Zlr, double Rhalf, int num_el, double rmax, int igrid, double zexp) { in offcenter_nuclear_grid() argument 89 bval0=utils::get_grid(b0,num_el0,igrid,zexp); in offcenter_nuclear_grid() 95 bval1=-arma::reverse(utils::get_grid(b1-b0,num_el0,igrid,zexp)); in offcenter_nuclear_grid() 101 arma::vec bval2=utils::get_grid(b2-b1,num_el,igrid,zexp); in offcenter_nuclear_grid() 139 bval=atomic::basis::finite_nuclear_grid(Nelem,Rmax,igrid,zexp,Nelem0,rnuc,igrid0,zexp0); in form_grid() 143 … bval=atomic::basis::offcenter_nuclear_grid(Nelem0,Z,std::max(Zl,Zr),Rhalf,Nelem,Rmax,igrid,zexp); in form_grid() [all …]
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/dports/games/nexuiz/Nexuiz/sources/darkplaces/ |
H A D | world.c | 160 int igrid[3], igridmins[3], igridmaxs[3]; in World_EntitiesInBox() local 202 for (igrid[1] = igridmins[1];igrid[1] < igridmaxs[1];igrid[1]++) in World_EntitiesInBox() 204 grid = world->areagrid + igrid[1] * AREA_GRID + igridmins[0]; in World_EntitiesInBox() 205 for (igrid[0] = igridmins[0];igrid[0] < igridmaxs[0];igrid[0]++, grid++) in World_EntitiesInBox() 234 int igrid[3], igridmins[3], igridmaxs[3], gridnum, entitynumber = PRVM_NUM_FOR_EDICT(ent); in World_LinkEdict_AreaGrid() local 256 for (igrid[1] = igridmins[1];igrid[1] < igridmaxs[1];igrid[1]++) in World_LinkEdict_AreaGrid() 258 grid = world->areagrid + igrid[1] * AREA_GRID + igridmins[0]; in World_LinkEdict_AreaGrid() 259 for (igrid[0] = igridmins[0];igrid[0] < igridmaxs[0];igrid[0]++, grid++, gridnum++) in World_LinkEdict_AreaGrid()
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/dports/comms/gnuradio/gnuradio-3.8.4.0/gr-wavelet/lib/ |
H A D | squash_ff_impl.cc | 37 squash_ff::sptr squash_ff::make(const std::vector<float>& igrid, in make() argument 40 return gnuradio::get_initial_sptr(new squash_ff_impl(igrid, ogrid)); in make() 43 squash_ff_impl::squash_ff_impl(const std::vector<float>& igrid, in squash_ff_impl() argument 46 io_signature::make(1, 1, sizeof(float) * igrid.size()), in squash_ff_impl() 49 d_inum = igrid.size(); in squash_ff_impl() 55 d_igrid[i] = igrid[i]; in squash_ff_impl()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | prop_grid.F | 19 integer igrid,ix,iy,iz 77 igrid = 0 81 igrid = igrid + 1 82 dbl_mb(i_r+3*(igrid-1) ) = rmin(1)+dble(ix)*step(1) 83 dbl_mb(i_r+3*(igrid-1)+1) = rmin(2)+dble(iy)*step(2) 84 dbl_mb(i_r+3*(igrid-1)+2) = rmin(3)+dble(iz)*step(3) 130 integer igrid 199 integer igrid 240 integer igrid 344 integer igrid
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | prop_grid.F | 19 integer igrid,ix,iy,iz 77 igrid = 0 81 igrid = igrid + 1 82 dbl_mb(i_r+3*(igrid-1) ) = rmin(1)+dble(ix)*step(1) 83 dbl_mb(i_r+3*(igrid-1)+1) = rmin(2)+dble(iy)*step(2) 84 dbl_mb(i_r+3*(igrid-1)+2) = rmin(3)+dble(iz)*step(3) 130 integer igrid 199 integer igrid 240 integer igrid 344 integer igrid
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | dm_ls_chebyshev.F | 109 INTEGER :: handle, icheb, igrid, iinte, ispin, & local 352 DO igrid = 1, n_gridpoint_dos 353 chev_E(igrid) = min_ev + (igrid - 1)*(max_ev - min_ev)/(n_gridpoint_dos - 1) 354 chev_Es_dos(igrid) = (chev_E(igrid) - interval_b)/interval_a 356 DO igrid = 1, n_gridpoint_dos 360 CALL chebyshev_poly(chev_T_dos, chev_Es_dos(igrid), icheb) 366 dos(igrid) = 1.0_dp/(interval_a*Nrows* & 367 … (pi*SQRT(1.0_dp - chev_Es_dos(igrid)*chev_Es_dos(igrid))))*(kernel_g(1)*mu(1) + 2.0_dp*dummy1) 369 gdensity(igrid, iwindow) = kernel_g(1)*aitchev_T(1, iwindow) + 2.0_dp*dummy2(iwindow) 371 WRITE (unit_dos, '(1000F16.8)') chev_E(igrid), dos(igrid), gdensity(igrid, :)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | dm_ls_chebyshev.F | 109 INTEGER :: handle, icheb, igrid, iinte, ispin, & local 352 DO igrid = 1, n_gridpoint_dos 353 chev_E(igrid) = min_ev + (igrid - 1)*(max_ev - min_ev)/(n_gridpoint_dos - 1) 354 chev_Es_dos(igrid) = (chev_E(igrid) - interval_b)/interval_a 356 DO igrid = 1, n_gridpoint_dos 360 CALL chebyshev_poly(chev_T_dos, chev_Es_dos(igrid), icheb) 366 dos(igrid) = 1.0_dp/(interval_a*Nrows* & 367 … (pi*SQRT(1.0_dp - chev_Es_dos(igrid)*chev_Es_dos(igrid))))*(kernel_g(1)*mu(1) + 2.0_dp*dummy1) 369 gdensity(igrid, iwindow) = kernel_g(1)*aitchev_T(1, iwindow) + 2.0_dp*dummy2(iwindow) 371 WRITE (unit_dos, '(1000F16.8)') chev_E(igrid), dos(igrid), gdensity(igrid, :)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/eri_mme/ |
H A D | eri_mme_types.F | 380 DO igrid = 1, SIZE(minimax_grids) 382 DEALLOCATE (minimax_grids(igrid)%minimax_aw) 430 DO igrid = 1, SIZE(grids) 431 IF (grids(igrid)%cutoff .GE. cutoff/2) THEN 432 n_minimax = grids(igrid)%n_minimax 433 minimax_aw => grids(igrid)%minimax_aw 434 grid_no = igrid 439 igrid = SIZE(grids) 440 n_minimax = grids(igrid)%n_minimax 441 minimax_aw => grids(igrid)%minimax_aw [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/eri_mme/ |
H A D | eri_mme_types.F | 380 DO igrid = 1, SIZE(minimax_grids) 382 DEALLOCATE (minimax_grids(igrid)%minimax_aw) 430 DO igrid = 1, SIZE(grids) 431 IF (grids(igrid)%cutoff .GE. cutoff/2) THEN 432 n_minimax = grids(igrid)%n_minimax 433 minimax_aw => grids(igrid)%minimax_aw 434 grid_no = igrid 439 igrid = SIZE(grids) 440 n_minimax = grids(igrid)%n_minimax 441 minimax_aw => grids(igrid)%minimax_aw [all …]
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