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Searched refs:igrid (Results 1 – 25 of 146) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/
H A DgridQpqPotential.F29 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 …]
H A DgridNuclearPotential.F16 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 …]
H A Dgrid_zoracorr.F18 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 …]
H A Dgrid_zoracorr_FA.F31 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 …]
H A Dcalc_zora_NMRCS_SR.F643 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/
H A DgridQpqPotential.F29 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 …]
H A DgridNuclearPotential.F16 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 …]
H A Dgrid_zoracorr.F18 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 …]
H A Dgrid_zoracorr_FA.F31 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 …]
H A Dcalc_zora_NMRCS_SR.F643 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 …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/mesh/
H A Ddel2dx.c44 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 …]
/dports/science/siconos/siconos-4.4.0/externals/netlib/odepack/test/
H A DDLSODES-test.f43 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/
H A Dcalc_modelpotential.F39 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/
H A Dcalc_modelpotential.F39 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
/dports/science/eccodes/eccodes-2.23.0-Source/tests/
H A Dgrib_lam_gp.c843 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 …]
H A Dgrib_lam_bf.c687 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()
/dports/science/helfem/HelFEM-21461e9/src/atomic/
H A Dbasis.cpp53 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 …]
/dports/games/nexuiz/Nexuiz/sources/darkplaces/
H A Dworld.c160 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()
/dports/comms/gnuradio/gnuradio-3.8.4.0/gr-wavelet/lib/
H A Dsquash_ff_impl.cc37 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dprop_grid.F19 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dprop_grid.F19 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Ddm_ls_chebyshev.F109 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, :)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Ddm_ls_chebyshev.F109 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, :)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/eri_mme/
H A Deri_mme_types.F380 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/eri_mme/
H A Deri_mme_types.F380 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 …]

123456