/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | old_atmfuncs.f | 24 integer, save, public :: nsmax 99 call re_alloc( qtb, 1, maxos, 1, nsmax, 114 call re_alloc( chargesave, 1, nsmax, 170 call re_alloc( lmxkbsave, 1, nsmax, 181 call re_alloc( nsemicsave, 0, lmaxd, 1, nsmax, 202 call re_alloc( nkblsave, 0, lmaxd, 1, nsmax, 206 allocate(label_save(nsmax)) 210 allocate(basistype_save(nsmax)) 214 call re_alloc( semicsave, 1, nsmax, 260 do is=1,nsmax [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/selci/ |
H A D | eirerj.F | 12 $ w1(nfmax,nfmax,nsmax),w2(nfmax2,nfmax,nsmax-1) 44 ib = indbar(i) + (nsmax-ns) 45 irb = indbar(ir) + (nsmax-ns) 47 jb = indbar(j) + (nsmax-ns) 70 ib = indbar(i) + (nsmax-ns) 71 irb = indbar(ir) + (nsmax-ns) 73 jb = indbar(j) + (nsmax-ns) 96 ib = indbar(i) + (nsmax-ns-2) 99 jb = indbar(j) + (nsmax-ns-2) 122 ib = indbar(i) + (nsmax-ns-2) [all …]
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H A D | couple.c | 17 #define nsmax 14 macro 147 static void MakeBranchingDiagram(int bd[nsmax+3][nsmax+3], in MakeBranchingDiagram() 218 static void MakeSpinFunctions(int bd[nsmax+3][nsmax+3], in MakeSpinFunctions() 312 double p[nsmax][nfmax+1], double g[nsmax][nfmax+1]) in MakeAxialDistances() 377 static void MakePerm(int bd[nsmax+3][nsmax+3], int ns, int f[nsmax+1][nfmax+1], in MakePerm() 449 double pp[nsmax][nfmax+1], double g[nsmax][nfmax+1], in RightMultiply() 476 double pp[nsmax][nfmax+1], double g[nsmax][nfmax+1], in LeftMultiply() 602 static int bd[nsmax+3][nsmax+3], rbd[nsmax+3][nsmax+3]; in SELCI_COUPLE() 603 static int d[nsmax][nfmax+1], f[nsmax+1][nfmax+1]; in SELCI_COUPLE() 606 static double p[nsmax][nfmax+1], g[nsmax][nfmax+1], *u, *uu, *temp, *ttemp; in SELCI_COUPLE() [all …]
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H A D | eijkj.F | 13 $ w1(nfmax,nfmax,nsmax),w2(nfmax2,nfmax,nsmax-1) 38 ib = indbar(i) + (nsmax-ns) 39 kb = indbar(k) + (nsmax-ns) 41 jb = indbar(j) + (nsmax-ns) 62 ib = indbar(i) + (nsmax-ns-2) 63 kb = indbar(k) + (nsmax-ns-2) 65 jb = indbar(j) + (nsmax-ns-2) 89 ib = indbar(i) + (nsmax-ns-2) 90 kb = indbar(k) + (nsmax-ns-4) 92 jb = indbar(j) + (nsmax-ns-4)
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H A D | rdhwmt.f | 3 subroutine selci_rdhwmt(iflwmt,mmulti, nsmax, nf, nfmax, nfmax2) argument 10 read (iflwmt,*) mmulti, nsmax 11 read (iflwmt,*) (nf(i),i=mod(nsmax,2),nsmax,2) 12 nfmax = nf(nsmax) 13 nfmax2 = nf(nsmax-2)
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H A D | loadw.F | 3 subroutine selci_loadw(iflwmt, w1, w2, nfmax, nfmax2, nsmax) argument 8 dimension w1(nfmax,nfmax,nsmax), w2(nfmax2,nfmax,nsmax-1) 13 & (((w1(iu,iv,i),iu=1,nfmax),iv=1,nfmax),i=nsmax,1,-1) 14 if (nfmax2*nfmax*(nsmax-1).gt.0) then 16 & (((w2(iu,iv,i),iu=1,nfmax2),iv=1,nfmax),i=1,nsmax-1)
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H A D | eijil.F | 13 $ w1(nfmax,nfmax,nsmax),w2(nfmax2,nfmax,nsmax-1) 35 ib = indbar(i) + (nsmax-ns-2) 49 lb = indbar(l) + (nsmax-ns-2) 50 jb = indbar(j) + (nsmax-ns-2) 66 lb = indbar(l) + (nsmax-ns-2) 67 jb = indbar(j) + (nsmax-ns) 84 lb = indbar(l) + (nsmax-ns-2) 85 jb = indbar(j) + (nsmax-ns)
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H A D | inicij.F | 12 dimension w1(nfmax,nfmax,nsmax),w2(nfmax2,nfmax,nsmax-1) 25 do 5 ns = nsmax,0,-2 28 ns4eij = min(ns,nsmax-2) 32 write(6,*) ' nsmax, nseij, ns4eij ',nsmax, nseij, ns4eij 39 nsdiff = nsmax - ns 74 nsdiff = nsmax - (ns+2)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/selci/ |
H A D | eirerj.F | 12 $ w1(nfmax,nfmax,nsmax),w2(nfmax2,nfmax,nsmax-1) 44 ib = indbar(i) + (nsmax-ns) 45 irb = indbar(ir) + (nsmax-ns) 47 jb = indbar(j) + (nsmax-ns) 70 ib = indbar(i) + (nsmax-ns) 71 irb = indbar(ir) + (nsmax-ns) 73 jb = indbar(j) + (nsmax-ns) 96 ib = indbar(i) + (nsmax-ns-2) 99 jb = indbar(j) + (nsmax-ns-2) 122 ib = indbar(i) + (nsmax-ns-2) [all …]
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H A D | couple.c | 17 #define nsmax 14 macro 147 static void MakeBranchingDiagram(int bd[nsmax+3][nsmax+3], in MakeBranchingDiagram() 218 static void MakeSpinFunctions(int bd[nsmax+3][nsmax+3], in MakeSpinFunctions() 312 double p[nsmax][nfmax+1], double g[nsmax][nfmax+1]) in MakeAxialDistances() 377 static void MakePerm(int bd[nsmax+3][nsmax+3], int ns, int f[nsmax+1][nfmax+1], in MakePerm() 449 double pp[nsmax][nfmax+1], double g[nsmax][nfmax+1], in RightMultiply() 476 double pp[nsmax][nfmax+1], double g[nsmax][nfmax+1], in LeftMultiply() 602 static int bd[nsmax+3][nsmax+3], rbd[nsmax+3][nsmax+3]; in SELCI_COUPLE() 603 static int d[nsmax][nfmax+1], f[nsmax+1][nfmax+1]; in SELCI_COUPLE() 606 static double p[nsmax][nfmax+1], g[nsmax][nfmax+1], *u, *uu, *temp, *ttemp; in SELCI_COUPLE() [all …]
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H A D | eijkj.F | 13 $ w1(nfmax,nfmax,nsmax),w2(nfmax2,nfmax,nsmax-1) 38 ib = indbar(i) + (nsmax-ns) 39 kb = indbar(k) + (nsmax-ns) 41 jb = indbar(j) + (nsmax-ns) 62 ib = indbar(i) + (nsmax-ns-2) 63 kb = indbar(k) + (nsmax-ns-2) 65 jb = indbar(j) + (nsmax-ns-2) 89 ib = indbar(i) + (nsmax-ns-2) 90 kb = indbar(k) + (nsmax-ns-4) 92 jb = indbar(j) + (nsmax-ns-4)
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H A D | rdhwmt.f | 3 subroutine selci_rdhwmt(iflwmt,mmulti, nsmax, nf, nfmax, nfmax2) argument 10 read (iflwmt,*) mmulti, nsmax 11 read (iflwmt,*) (nf(i),i=mod(nsmax,2),nsmax,2) 12 nfmax = nf(nsmax) 13 nfmax2 = nf(nsmax-2)
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H A D | loadw.F | 3 subroutine selci_loadw(iflwmt, w1, w2, nfmax, nfmax2, nsmax) argument 8 dimension w1(nfmax,nfmax,nsmax), w2(nfmax2,nfmax,nsmax-1) 13 & (((w1(iu,iv,i),iu=1,nfmax),iv=1,nfmax),i=nsmax,1,-1) 14 if (nfmax2*nfmax*(nsmax-1).gt.0) then 16 & (((w2(iu,iv,i),iu=1,nfmax2),iv=1,nfmax),i=1,nsmax-1)
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H A D | eijil.F | 13 $ w1(nfmax,nfmax,nsmax),w2(nfmax2,nfmax,nsmax-1) 35 ib = indbar(i) + (nsmax-ns-2) 49 lb = indbar(l) + (nsmax-ns-2) 50 jb = indbar(j) + (nsmax-ns-2) 66 lb = indbar(l) + (nsmax-ns-2) 67 jb = indbar(j) + (nsmax-ns) 84 lb = indbar(l) + (nsmax-ns-2) 85 jb = indbar(j) + (nsmax-ns)
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H A D | inicij.F | 12 dimension w1(nfmax,nfmax,nsmax),w2(nfmax2,nfmax,nsmax-1) 25 do 5 ns = nsmax,0,-2 28 ns4eij = min(ns,nsmax-2) 32 write(6,*) ' nsmax, nseij, ns4eij ',nsmax, nseij, ns4eij 39 nsdiff = nsmax - ns 74 nsdiff = nsmax - (ns+2)
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/dports/science/healpix/Healpix_3.50/src/f90/smoothing/ |
H A D | smo_sub_inc.f90 | 71 integer(I4B) :: nsmax, nlmax, nmmax variable 214 WRITE(chline1,"(a,i5)") " The map has Nside = ",nsmax 226 npixtot = nside2npix(nsmax) 293 print*,'nside (plm file, map) = ',plm_nside,nsmax 348 w8name = get_healpix_weight_file(nsmax, won) 400 ALLOCATE(w8ring_TQU(1:2*nsmax,1:n_pols),stat = status) 403 ALLOCATE(dw8(1:2*nsmax,1:n_pols),stat = status) 465 n_rings = 2 * nsmax 508 call convert_nest2ring (nsmax, map_TQU) 561 call alm2map(nsmax,nlmax,nmmax,alm_TGC,map_TQU) [all …]
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/dports/science/healpix/Healpix_3.50/src/f90/mod/ |
H A D | alm_map_template.F90 | 85 real(KMAP), intent(OUT), dimension(0:(12_i8b*nsmax)*nsmax-1) :: map 115 real(KMAP), intent(OUT), dimension(0:(12_i8b*nsmax)*nsmax-1) :: map 156 npix = (12_I8B*nsmax)*nsmax ! total number of pixels on the sphere 361 alm(1:2,0:nlmax,0:nmmax),map(0:12*nsmax*nsmax-1,1:2), zbounds_in) 374 npix = (12_I8B*nsmax)*nsmax ! total number of pixels on the sphere 587 real(KMAP), intent(OUT), dimension(0:(12_i8b*nsmax)*nsmax-1) :: map 612 npix = (12_I8B*nsmax)*nsmax ! total number of pixels on the sphere 835 npix = (12_I8B*nsmax)*nsmax ! total number of pixels on the sphere 1066 npix = (12_I8B*nsmax)*nsmax ! total number of pixels on the sphere 2345 real(KMAP), intent(IN), dimension(0:(12_i8b*nsmax)*nsmax-1) :: map [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mrpt/fci/ |
H A D | fciparam.fh | 10 c nsmax = maximum number of open shell electrons in the FCI space 11 c nsmax1 = nsmax+1 12 c nsmax2 = nsmax/2+1 14 c ndetmx = no. of determinants for nsmax open shells 15 c ncsfmx = no. of CSF for nsmax open shells 17 c . be of dimension sum(ns=0,nsmax) 3*(ns+1)*ndets(ns) 19 integer nav, nactmx, nelmax, nsmax, nsmax1, nsmax2, 26 parameter (nsmax = 14) ! 14 requires about 1.6 MB for eaj 27 parameter (nsmax1 = nsmax+1) 28 parameter (nsmax2 = nsmax/2+1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/mrpt/fci/ |
H A D | fciparam.fh | 10 c nsmax = maximum number of open shell electrons in the FCI space 11 c nsmax1 = nsmax+1 12 c nsmax2 = nsmax/2+1 14 c ndetmx = no. of determinants for nsmax open shells 15 c ncsfmx = no. of CSF for nsmax open shells 17 c . be of dimension sum(ns=0,nsmax) 3*(ns+1)*ndets(ns) 19 integer nav, nactmx, nelmax, nsmax, nsmax1, nsmax2, 26 parameter (nsmax = 14) ! 14 requires about 1.6 MB for eaj 27 parameter (nsmax1 = nsmax+1) 28 parameter (nsmax2 = nsmax/2+1)
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/dports/science/madness/madness-ebb3fd7/src/apps/moldft/fci/ |
H A D | fciparam.fh | 10 c nsmax = maximum number of open shell electrons in the FCI space 11 c nsmax1 = nsmax+1 12 c nsmax2 = nsmax/2+1 14 c ndetmx = no. of determinants for nsmax open shells 15 c ncsfmx = no. of CSF for nsmax open shells 17 c . be of dimension sum(ns=0,nsmax) 3*(ns+1)*ndets(ns) 19 integer nav, nactmx, nelmax, nsmax, nsmax1, nsmax2, 26 parameter (nsmax = 14) ! 14 requires about 1.6 MB for eaj 27 parameter (nsmax1 = nsmax+1) 28 parameter (nsmax2 = nsmax/2+1)
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/dports/science/healpix/Healpix_3.50/src/f90/plmgen/ |
H A D | plmgen.f90 | 55 INTEGER(I4B) :: nsmax, nlmax, nmmax variable 119 nsmax = parse_int(handle, 'nsmax', default=32, descr=description) 120 if (nside2npix(nsmax) < 0) then 127 WRITE(chline,"(a,i5,a)") "We recommend: (0 <= l <= l_max <= ",3*nsmax-1,")" 132 nlmax = parse_int(handle, 'nlmax', default=2*nsmax, descr=description) 147 n_plm_8 = (nmmax+1_i8b)*(2*nlmax-nmmax+2_i8b)*nsmax 148 n_plm = (nmmax+1 )*(2*nlmax-nmmax+2 )*nsmax 173 call plm_gen(nsmax, nlmax, nmmax, plm) 179 call add_card(header,'NSIDE' ,nsmax, 'Resolution parameter for HEALPIX') 228 call write_plm(plm, n_plm_8, nd, header, nlheader, outfile, nsmax, nlmax) [all …]
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/dports/science/healpix/Healpix_3.50/src/f90/anafast/ |
H A D | ana_sub_inc.f90 | 73 integer(I4B) :: nsmax, nlmax, nmmax, nsmax2 variable 206 print*,nsmax,nsmax2 213 WRITE(chline1,"(a,i5)") " The map has Nside = ",nsmax 225 npixtot = nside2npix(nsmax) 347 w8name = get_healpix_weight_file(nsmax, won) 429 ALLOCATE(dw8(1:2*nsmax,1:n_pols),stat = status) 467 call convert_nest2ring (nsmax, map_TQU) 471 call convert_nest2ring (nsmax, map_TQU2) 495 if (nside_mask == nsmax) then 522 nside_mask = nsmax ; npix_mask = npixtot [all …]
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/dports/science/healpix/Healpix_3.50/src/f90/synfast/ |
H A D | syn_sub_inc.f90 | 74 integer(I4B) :: nsmax, nlmax, nmmax variable 170 if (nside2npix(nsmax) < 0) then 186 npixtot = nside2npix(nsmax) 233 windowname = get_healpix_pixel_window_file(nsmax) 319 print*,'nside (plm file, map) = ',plm_nside,nsmax 325 n_plm = (nmmax + 1_i8b)*(2*nlmax + 2_i8b - nmmax)*nsmax 400 call create_alm(nsmax, nlmax, nmmax, polar_cl, & 545 call alm2map(nsmax,nlmax,nmmax,alm_TGC,map_TQU(:,1), & 550 call alm2map(nsmax,nlmax,nmmax,alm_TGC,map_TQU, & 555 call alm2map(nsmax,nlmax,nmmax,alm_TGC,map_TQU,plm=plm) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/drdy/ |
H A D | drdyP.fh | 13 Integer natoms,n3tm,n3tmp,nbardm,nsmax,fu6,fu30 17 Parameter (nsmax=100) 26 Integer ifrgrd(n3tm,nsmax),ifrgrp(n3tm,4),ifrsp(n3tm) 39 Double Precision sgrid(nsmax),vgrid(nsmax),xgrid(n3tm,nsmax), 40 * dxgrid(n3tm,nsmax),hgrid(nbardm,nsmax),freqg(n3tm,nsmax), 48 Double Precision vrsp,vpsp,vspspsv,vzerosp,vspc,vgrdsp(nsmax)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/drdy/ |
H A D | drdyP.fh | 13 Integer natoms,n3tm,n3tmp,nbardm,nsmax,fu6,fu30 17 Parameter (nsmax=100) 26 Integer ifrgrd(n3tm,nsmax),ifrgrp(n3tm,4),ifrsp(n3tm) 39 Double Precision sgrid(nsmax),vgrid(nsmax),xgrid(n3tm,nsmax), 40 * dxgrid(n3tm,nsmax),hgrid(nbardm,nsmax),freqg(n3tm,nsmax), 48 Double Precision vrsp,vpsp,vspspsv,vzerosp,vspc,vgrdsp(nsmax)
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