/dports/math/ngraph/Ngraph-6.3.54-src/src/ |
H A D | shellcm.h | 36 int cmcd(struct nshell *nshell,int argc,char **argv); 37 int cmecho(struct nshell *nshell,int argc,char **argv); 38 int cmeval(struct nshell *nshell,int argc,char **argv); 39 int cmexit(struct nshell *nshell,int argc,char **argv); 41 int cmpwd(struct nshell *nshell,int argc,char **argv); 42 int cmset(struct nshell *nshell,int argc,char **argv); 44 int cmtype(struct nshell *nshell,int argc,char **argv); 48 int cmnew(struct nshell *nshell,int argc,char **argv); 49 int cmdel(struct nshell *nshell,int argc,char **argv); 51 int cmget(struct nshell *nshell,int argc,char **argv); [all …]
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H A D | shell.h | 154 char *addexp(struct nshell *nshell,char *name); 155 int delval(struct nshell *nshell,char *name); 156 char *getval(struct nshell *nshell,char *name); 157 int getexp(struct nshell *nshell,char *name); 166 int cmdexecute(struct nshell *nshell,char *cline); 168 void delshell(struct nshell *nshell); 173 void shellsavestdio(struct nshell *nshell); 174 void shellrestorestdio(struct nshell *nshell); 175 int setshelloption(struct nshell *nshell,char *opt); 176 int getshelloption(struct nshell *nshell,char opt); [all …]
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H A D | oshell.c | 74 struct nshell *nshell; member 80 struct nshell *nshell; in cmdinit() local 89 ngraphenvironment(nshell); in cmdinit() 91 shlocal->nshell=nshell; in cmdinit() 101 delshell(shlocal->nshell); in cmddone() 108 struct nshell *nshell; in cmdshell() local 127 nshell=shlocal->nshell; in cmdshell() 129 shellsavestdio(nshell); in cmdshell() 191 setshhandle(nshell,fd); in cmdshell() 198 rcode=cmdexecute(nshell,NULL); in cmdshell() [all …]
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H A D | shell.c | 264 int shget(struct nshell *nshell) in shget() argument 408 int shget(struct nshell *nshell) in shget() argument 423 if (nshell->readpo>=nshell->readbyte) { in shget() 850 int delval(struct nshell *nshell,char *name) in delval() argument 884 int getexp(struct nshell *nshell,char *name) in getexp() argument 1055 int getcmdline(struct nshell *nshell, in getcmdline() argument 2063 int syntax(struct nshell *nshell, in syntax() argument 3365 HANDLE getshhandle(struct nshell *nshell) in getshhandle() argument 3372 struct nshell *nshell; in newshell() local 3413 void delshell(struct nshell *nshell) in delshell() argument [all …]
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H A D | shellcm.c | 69 int cmcd(struct nshell *nshell,int argc,char **argv) in cmcd() argument 89 int cmecho(struct nshell *nshell,int argc,char **argv) in cmecho() argument 101 int cmeval(struct nshell *nshell,int argc,char **argv) in cmeval() argument 117 int cmexit(struct nshell *nshell,int argc,char **argv) in cmexit() argument 140 int cmexport(struct nshell *nshell,int argc,char **argv) in cmexport() argument 159 int cmpwd(struct nshell *nshell,int argc,char **argv) in cmpwd() argument 169 int cmset(struct nshell *nshell,int argc,char **argv) in cmset() argument 284 if ((a+1)>=nshell->argc) a=nshell->argc-1; in cmshift() 287 nshell->argv[i-a]=nshell->argv[i]; in cmshift() 294 int cmtype(struct nshell *nshell,int argc,char **argv) in cmtype() argument [all …]
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H A D | shellux.h | 36 int cmtrue(struct nshell *nshell,int argc,char **argv); 37 int cmfalse(struct nshell *nshell,int argc,char **argv); 38 int cmtest(struct nshell *nshell,int argc,char **argv); 39 int cmsleep(struct nshell *nshell,int argc,char **argv);
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xray_diffraction.F | 210 nshell = 1 217 nshell = nshell + 1 224 nshell = nshell - 1 231 ng_shell(nshell) = ng_shell(nshell) + 1 328 nshell = 1 341 nshell = nshell + 1 352 fmin(nshell) = MIN(fmin(nshell), fmin_gather(i)) 353 fmax(nshell) = MAX(fmax(nshell), fmax_gather(i)) 354 fsum(nshell) = fsum(nshell) + fsum_gather(i) 355 f2sum(nshell) = f2sum(nshell) + f2sum_gather(i) [all …]
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H A D | xtb_parameters.F | 302 nshell = 0 312 nshell = nshell + 1 313 k = nshell 344 nshell = nshell + 1 392 param%nshell = nshell 503 nshell = param%nshell 507 DO i = 1, nshell 523 ALLOCATE (nq(nshell), lq(nshell), zet(nshell)) 524 nq(1:nshell) = param%nval(1:nshell) 525 lq(1:nshell) = param%lval(1:nshell) [all …]
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H A D | xtb_types.F | 62 INTEGER :: nshell !number of orbital shells component 115 xtb_parameter%nshell = 0 190 INTEGER, INTENT(OUT), OPTIONAL :: nshell local 220 IF (PRESENT(nshell)) nshell = xtb_parameter%nshell 275 INTEGER, INTENT(IN), OPTIONAL :: nshell local 305 IF (PRESENT(nshell)) xtb_parameter%nshell = nshell 331 INTEGER :: i, io_unit, m, natorb, nshell local 350 … CALL get_xtb_atom_param(xtb_parameter, nshell=nshell, lval=lval, nval=nval, occupation=occupation) 357 m = 5 - nshell 361 (" [", nval(i), lval(i), "]", i=1, nshell) [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/basis/ |
H A D | tbint.cc | 93 return bs1_->nshell(); in nshell() 99 return bs1_->nshell(); in nshell1() 105 return bs2_->nshell(); in nshell2() 111 return bs3_->nshell(); in nshell3() 117 return bs4_->nshell(); in nshell4() 208 return bs1_->nshell(); in nshell() 214 return bs1_->nshell(); in nshell1() 220 return bs2_->nshell(); in nshell2() 226 return bs3_->nshell(); in nshell3() 304 return bs1_->nshell(); in nshell() [all …]
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/dports/science/openmx/openmx3.8/source/ |
H A D | exx_index.c | 37 int nshell in EXX_Index_Cmp_Sites() argument 42 ncd = 2*nshell+1; in EXX_Index_Cmp_Sites() 146 int nshell, in EXX_Index_Cell2XYZ() argument 151 ncd = 2*nshell+1; in EXX_Index_Cell2XYZ() 160 int nshell in EXX_Index_XYZ2Cell() argument 164 ncd = 2*nshell+1; in EXX_Index_XYZ2Cell() 166 if (abs(c[0])>nshell || abs(c[1])>nshell || abs(c[2])>nshell) { in EXX_Index_XYZ2Cell() 170 return (c[0]+nshell) + (c[1]+nshell)*ncd + (c[2]+nshell)*ncd*ncd; in EXX_Index_XYZ2Cell() 176 int nshell, in EXX_Index_Cell2Cartesian() argument 183 ncd = 2*nshell+1; in EXX_Index_Cell2Cartesian() [all …]
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H A D | exx_index.h | 12 int nshell 31 int nshell, 38 int nshell 44 int nshell, 69 int nshell, /* (IN) numfer of shell */ 81 int nshell, /* (IN) numfer of shells */ 98 int nshell, /* (IN) numfer of shells */ 111 int nshell, 120 int nshell,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/ |
H A D | init_gper.f90 | 26 allocate( nshell( nrx, nry ) ) 32 nshell(i,j)=0 40 nshell(1,1)=1 57 nshell(i,j)=iw 63 nshell(i,j)=ngpsh 89 if (nshell(i,j).ne.0) then 90 do k=nshell(i,j)+1, ngpsh 105 if (nshell(i,j).ne.0) then 106 ninsh(nshell(i,j))=ninsh(nshell(i,j))+1 107 igper=ninsh(nshell(i,j)) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xtb_parameters.F | 303 nshell = 0 313 nshell = nshell + 1 314 k = nshell 345 nshell = nshell + 1 393 param%nshell = nshell 504 nshell = param%nshell 508 DO i = 1, nshell 524 ALLOCATE (nq(nshell), lq(nshell), zet(nshell)) 525 nq(1:nshell) = param%nval(1:nshell) 526 lq(1:nshell) = param%lval(1:nshell) [all …]
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H A D | xray_diffraction.F | 211 nshell = 1 218 nshell = nshell + 1 225 nshell = nshell - 1 232 ng_shell(nshell) = ng_shell(nshell) + 1 329 nshell = 1 342 nshell = nshell + 1 353 fmin(nshell) = MIN(fmin(nshell), fmin_gather(i)) 354 fmax(nshell) = MAX(fmax(nshell), fmax_gather(i)) 355 fsum(nshell) = fsum(nshell) + fsum_gather(i) 356 f2sum(nshell) = f2sum(nshell) + f2sum_gather(i) [all …]
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H A D | xtb_types.F | 62 INTEGER :: nshell !number of orbital shells component 115 xtb_parameter%nshell = 0 190 INTEGER, INTENT(OUT), OPTIONAL :: nshell local 220 IF (PRESENT(nshell)) nshell = xtb_parameter%nshell 275 INTEGER, INTENT(IN), OPTIONAL :: nshell local 305 IF (PRESENT(nshell)) xtb_parameter%nshell = nshell 331 INTEGER :: i, io_unit, m, natorb, nshell local 350 … CALL get_xtb_atom_param(xtb_parameter, nshell=nshell, lval=lval, nval=nval, occupation=occupation) 357 m = 5 - nshell 361 (" [", nval(i), lval(i), "]", i=1, nshell) [all …]
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/intv3/ |
H A D | inttest.cc | 93 int nshell = int2ev3->basis()->nshell(); in do_bounds_stats() local 96 for (i=0; i<nshell; i++) { in do_bounds_stats() 105 for (i=0; i<nshell; i++) { in do_bounds_stats() 262 int nshell = int1ev3->basis()->nshell(); in test_int_shell_1e() local 286 int nshell = int2ev3->basis()->nshell(); in test_3_center() local 508 int nshell = int2ev3->basis()->nshell(); in do_4_center_test() local 552 if (ish >= nshell) ish = nshell-1; in do_4_center_test() 553 if (jsh >= nshell) jsh = nshell-1; in do_4_center_test() 554 if (ksh >= nshell) ksh = nshell-1; in do_4_center_test() 555 if (lsh >= nshell) lsh = nshell-1; in do_4_center_test() [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-hfx/ |
H A D | BASIS_GEMINAL | 11 # lmin lmax ls nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax) 12 # a(1,1,1) a(2,2,1) a(1,2,1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)), l=lmi… 13 # a(1,1,2) a(2,2,2) a(1,2,2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)), l=lmi… 17 # a(1,1,nexp) ... ... ... ... ... c(nexp,l,1) c(nexp,l,2) c(nexp,l,nshell(l)), l=… 24 # nshell(l): Number of shells for angular momentum quantum number l
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-hfx/ |
H A D | BASIS_GEMINAL | 11 # lmin lmax ls nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax) 12 # a(1,1,1) a(2,2,1) a(1,2,1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)), l=lmi… 13 # a(1,1,2) a(2,2,2) a(1,2,2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)), l=lmi… 17 # a(1,1,nexp) ... ... ... ... ... c(nexp,l,1) c(nexp,l,2) c(nexp,l,nshell(l)), l=… 24 # nshell(l): Number of shells for angular momentum quantum number l
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/dports/science/gdma/gdma-2.2.6/src/ |
H A D | gdma.f90 | 390 read(buffer,"(55X,I6)") nshell 391 if (verbose) write(outfile, "(i0,a)") nshell, " shells" 394 allocate (kstart(nshell), katom(nshell+1), ktype(nshell), & 395 kng(nshell), kloc(nshell), kmin(nshell), kmax(nshell), & 396 shell_type(nshell),stat=aok) 449 do i=1,nshell 484 do i=1,nshell 498 do i=1,nshell 512 do i=1,nshell 532 do i=1,nshell [all …]
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/dports/science/xtb/xtb-6.4.1/src/type/ |
H A D | basisset.f90 | 31 integer :: nshell = 0 component 79 integer,intent(in) :: n,nbf,nao,nshell local 83 self%nshell=nshell 86 allocate( self%sh2ao(2,nshell),source = 0 ) 87 allocate( self%sh2bf(2,nshell),source = 0 ) 88 allocate( self%minalp(nshell), source = 0.0_wp ) 89 allocate( self%level(nshell), source = 0.0_wp ) 90 allocate( self%zeta(nshell), source = 0.0_wp ) 91 allocate( self%valsh(nshell), source = 0 )
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | embedding.f90 | 205 do ish = 1, nshell(ati) 217 ii = ii + nshell(ati) 241 do ish = 1, nshell(ati) 253 ii = ii + nshell(ati) 264 integer, intent(in) :: nshell local 265 real(wp),intent(in) :: Vpc(nshell),dqsh(nshell) 273 do i=1,nshell 306 do ish = 1, nshell(ati) 321 ii = ii + nshell(ati) 349 do ish = 1, nshell(ati) [all …]
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/dports/biology/molden/molden5.8/ |
H A D | rdgam.f | 285 & nshell,maxtyp local 469 if (nshell.ne.nshold) then 505 nfirst= nshell 510 shella(nshell) = iprim 511 shladf(nshell) = idf 514 gx(nshell) = xyz(1,iatcnt) 515 gy(nshell) = xyz(2,iatcnt) 516 gz(nshell) = xyz(3,iatcnt) 518 nshold = nshell 527 shelln(nshell) = iprim - iprold + 1 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
H A D | rak22.F | 18 integer szbuf, maxg, maxscr, lmax, nshell 43 if (.not.bas_numcont(basis,nshell)) stop 'bas_numcont fe' 68 & size_grad,size_scr,size_labs,nshell, 84 & lgrad,lscr,llab,nshell, 97 integer nshell 121 do ish = 1,nshell 124 do jsh = 1,nshell 127 do ksh = 1,nshell 130 do lsh = 1,nshell
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
H A D | rak22.F | 18 integer szbuf, maxg, maxscr, lmax, nshell 43 if (.not.bas_numcont(basis,nshell)) stop 'bas_numcont fe' 68 & size_grad,size_scr,size_labs,nshell, 84 & lgrad,lscr,llab,nshell, 97 integer nshell 121 do ish = 1,nshell 124 do jsh = 1,nshell 127 do ksh = 1,nshell 130 do lsh = 1,nshell
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