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Searched refs:numat (Results 1 – 25 of 37) sorted by relevance

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/dports/science/xtb/xtb-6.4.1/src/
H A Daxis_trafo.f9029 dimension x(numat),y(numat),z(numat),coord(3,numat)
55 coord(1:3,1:numat)=xyz(1:3,1:numat)*bohr
57 do i=1,numat
68 do i=1,numat
85 do i=1,numat
123 dimension x(numat),y(numat),z(numat),coord(3,numat)
149 coord(1:3,1:numat)=xyz(1:3,1:numat)*bohr
214 dimension x(numat),y(numat),z(numat),coord(3,numat)
240 coord(1:3,1:numat)=xyz(1:3,1:numat)*bohr
308 integer, intent(in) :: numat,nat(numat),mode local
[all …]
H A Dpocketscan.f90237 real*8 coord(3,numat)
238 integer numat,nat(numat) local
240 real*8 t1(6),t2(6),eig(3),x(numat),y(numat),z(numat)
254 do i=1,numat
286 do i=1,numat
304 do i=1,numat
H A Dintmodes.f90473 integer, intent(in) :: numat
474 real(wp),intent(in) :: xyz(3,numat)
475 integer, intent(in) :: na(numat), nb(numat), nc(numat)
477 real(wp),intent(inout) :: geo(3,numat)
497 do i=2,numat
555 integer, intent(in) :: numat
556 real(wp),intent(in) :: xyz(3,numat)
557 integer, intent(inout) :: na(numat), nb(numat), nc(numat)
559 real(wp),intent(inout) :: geo(3,numat)
586 do i=1,numat
[all …]
/dports/biology/molden/molden5.8/
H A Dunmullik.f15 1 /molkst/ numat,nat(numatm),nfirst(numatm),nmidle(numatm), local
26 read(13)numat,norbs,nelecs,((xyz(i,j),j=1,numat),i=1,3)
27 if (numat.gt.numatm.or.norbs.gt.maxorb) stop
29 read(13)(nlast(i),nfirst(i),i=1,numat)
30 read(13)(zs(i),i=1,numat),(zp(i),i=1,numat),
31 1 (zd(i),i=1,numat),(nat(i),i=1,numat)
39 write(14,*)numat,norbs,nelecs,((xyz(i,j),j=1,numat),i=1,3)
40 write(14,*)(nlast(i),nfirst(i),i=1,numat)
41 write(14,*)(zs(i),i=1,numat),(zp(i),i=1,numat),
42 1 (zd(i),i=1,numat),(nat(i),i=1,numat)
H A Deem.f13 numat = 0
255 numat = icnt
272 do i=1,(numat-1)
277 do j=i+1,numat
286 x(numat,numat) = 2*var(numat,2)
287 x(numat,numat+1) = -1
288 x(numat+1,numat) = 1
289 x(numat+1,numat+1) = 0
293 do i=1,numat
306 do i=1,(numat)
[all …]
/dports/science/siesta/siesta-4.1.5/Util/sies2arc/
H A Dsies2arc.f148 numat = nint(floats(1))
149 if (numat.gt.maxat) then
184 do i = 1,numat
211 do i=1,numat
232 do i=1,numat
/dports/math/R-cran-VGAM/VGAM/R/
H A Dcqo.fit.q31 evnu <- eigen(var(numat), symmetric = TRUE)
37 sdnumat <- apply(numat, 2, sd)
43 numat[, lookat] <- numat[, lookat] * muxer
55 evnu <- eigen(var(numat), symmetric = TRUE)
83 numat = as.double(numat), as.double(ymat),
100 numat = as.double(numat), as.double(ymat),
157 numat <- double(n*Rank) #ccc functionVar
168 evnu <- eigen(var(numat), symmetric = TRUE)
174 sdnumat <- apply(numat, 2, sd)
191 evnu <- eigen(var(numat), symmetric = TRUE)
[all …]
H A Dcalibrate.R288 numat <- latvar(object) # After scaling functionVar
307 numat2 <- numat[, index.rc$row.index, drop = FALSE] *
308 numat[, index.rc$col.index, drop = FALSE]
313 numat2 <- numat[, 1:Rank, drop = FALSE] *
314 numat[, 1:Rank, drop = FALSE] # Same as Itol
317 numat2 <- numat[, 1:Rank, drop = FALSE] *
318 numat[, 1:Rank, drop = FALSE]
329 ansA <- kronecker(numat, diag(M))
359 attr(numat, "assign") <- somejunk
372 vglm.fit(x = numat, y = depvar(object),
H A Dfamily.rrr.R45 qrrvglm.xprod <- function(numat, Aoffset, Quadratic, I.tolerances) { argument
46 Rank <- ncol(numat)
50 temp1 <- cbind(numat[, index$row] * numat[, index$col])
56 cbind(numat, if (I.tolerances) NULL else temp1)
58 as.matrix(numat)
160 numat <- x[, colx2.index, drop = FALSE] %*% C functionVar
161 evnu <- eigen(var(numat), symmetric = TRUE)
777 evnu <- eigen(var(numat), symmetric = TRUE)
780 offset <- if (Rank > 1) -0.5*rowSums(numat^2) else -0.5*numat^2
1081 evnu <- eigen(var(numat), symmetric = TRUE)
[all …]
H A Dcao.fit.q556 numat <- xmat[, control$colx2.index, drop = FALSE] %*% cmatrix functionVar
557 evnu <- eigen(var(numat), symmetric = TRUE)
562 numat <- xmat[, control$colx2.index, drop = FALSE] %*% cmatrix
565 dim(numat) <- c(n, Rank)
567 nu1mat <- cbind("(Intercept)" = 1, latvar = numat)
677 numat = as.double(numat), ymat = as.double(ymat), wvec = as.double(wvec),
833 numat <- xmat2 %*% matrix(cmatrix, p2, Rank) functionVar
834 dim(numat) <- c(nrow(xmat), Rank)
840 temp.smooth.frame[[uu+1]] <- numat[, uu]
883 nu1mat <- cbind("(Intercept)" = 1, latvar = numat)
[all …]
/dports/astro/py-pysofa/pysofa-0.1.1/docs/
H A Dastro.rst17 num00b, num06a, numat, nut00a, nut00b, nut06a, nut80, nutm80,
/dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/
H A Dbgfplugin.cpp51 int numat=0; in open_bgf_read() local
66 numat++; in open_bgf_read()
77 *natoms = numat; in open_bgf_read()
H A Dxbgfplugin.cpp54 int numat=0; in open_xbgf_read() local
79 numat++; in open_xbgf_read()
105 *natoms = numat; in open_xbgf_read()
/dports/biology/mopac/mopac7-1.15/fortran/c_src_bak/
H A Dlibmopac7.c34 integer numat, nat[120], nfirst[120], nmidle[120], nlast[120], norbs, member
/dports/biology/mopac/mopac7-1.15/fortran/
H A Dlibmopac7.c34 integer numat, nat[120], nfirst[120], nmidle[120], nlast[120], norbs, member
H A Dbonds.f130 +PM(I),I=1,numat)
H A Def.f195 if (nvar.eq.3*numat) then
667 IF(NVAR.GT.(3*NUMAT-6) .and. numat.ge.3)WRITE(6,25)
/dports/astro/p5-Starlink-AST/Starlink-AST-1.05/extsrc/erfa/
H A DMakefile.am16 ldn.c ldsun.c num00a.c num00b.c num06a.c numat.c nut00a.c nut00b.c \
/dports/astro/py-pyerfa/pyerfa-2.0.0/liberfa/erfa/src/
H A DMakefile.am21 num00a.c num00b.c num06a.c numat.c nut00a.c nut00b.c \
H A DMakefile.in159 num00a.lo num00b.lo num06a.lo numat.lo nut00a.lo nut00b.lo \
273 ./$(DEPDIR)/numat.Plo ./$(DEPDIR)/nut00a.Plo \
692 num00a.c num00b.c num06a.c numat.c nut00a.c nut00b.c \
948 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/numat.Plo@am__quote@ # am--include-marker
1557 -rm -f ./$(DEPDIR)/numat.Plo
1853 -rm -f ./$(DEPDIR)/numat.Plo
/dports/astro/p5-Astro-PAL/Astro-PAL-1.09/
H A DMANIFEST143 erfasrc/src/numat.c
/dports/astro/py-pyerfa/pyerfa-2.0.0/erfa/
H A Dcore.py8861 def numat(epsa, dpsi, deps): function
8924 rmatn = ufunc.numat(epsa, dpsi, deps)
/dports/astro/sofa/sofa/20210512/c/src/
H A Dmakefile674 iauNumat.o : numat.c sofa.h sofam.h
675 $(CCOMPC) $(CFLAGF) -o $@ numat.c
/dports/astro/p5-Starlink-AST/Starlink-AST-1.05/ast/
H A DMakefile.am415 erfa/numat.c \
/dports/astro/p5-Starlink-AST/Starlink-AST-1.05/
H A DMANIFEST446 extsrc/erfa/numat.c

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