/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_oce_methods.F | 131 maxder = ncoset(nder) 196 DO ider = 1, maxder 234 DO ider = 1, maxder 402 maxder = ncoset(nder) 469 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder)) 473 ALLOCATE (oceh(maxder), oces(maxder)) 547 DO i = 1, maxder 569 DO i = 1, maxder 573 DO i = 1, maxder 584 DO i = 1, maxder [all …]
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H A D | sap_kind_types.F | 289 l, lc_max, lc_min, ldai, ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, & local 320 maxder = ncoset(nder) 418 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder)) 499 ALLOCATE (clist%acint(nsgfa, nppnl, maxder), & 500 clist%achint(nsgfa, nppnl, maxder)) 537 DO i = 1, maxder - 1 547 DO i = 1, maxder 558 DO i = 1, maxder 584 DO i = 1, maxder - 1 593 DO i = 1, maxder
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H A D | core_ppnl.F | 105 ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, maxsgf, na, natom, nb, & local 174 maxder = ncoset(nder) 265 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder)) 336 ALLOCATE (clist%acint(nsgfa, nppnl, maxder), & 337 clist%achint(nsgfa, nppnl, maxder)) 366 DO i = 1, maxder 378 DO i = 1, maxder 399 DO i = 1, maxder
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H A D | kg_tnadd_mat.F | 103 maxco, maxder, maxl, maxlgto, maxnset, maxpol, maxsgf, mepos, natom, ncoa, ncob, nder, & local 162 maxder = ncoset(nder) 228 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder)) 230 ALLOCATE (ppl_work(ldai, ldai, MAX(maxder, 2*maxlgto + 2*nder + 1))) 234 ALLOCATE (ppl_fwork(ldai, ldai, maxder))
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H A D | commutator_rpnl.F | 84 maxder, maxl, maxlgto, maxlppnl, maxppnl, maxsgf, mepos, na, nb, ncoa, ncoc, nkind, & local 162 maxder = 4 181 ALLOCATE (sab(ldsab, ldsab, maxder), work(ldsab, ldsab, maxder)) 246 ALLOCATE (clist%acint(nsgfa, nppnl, maxder), & 247 clist%achint(nsgfa, nppnl, maxder)) 272 DO i = 1, maxder 278 DO i = 1, maxder
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H A D | qs_overlap.F | 185 maxder, maxs, n1, n2, ncoa, ncob, nder, nimg, nkind, nseta, nsetb, sgfa, sgfb, slot local 255 maxder = ncoset(nder) 270 CALL dbcsr_allocate_matrix_set(matrixkp_s, maxder, nimg) 274 CALL dbcsr_allocate_matrix_set(matrix_s, maxder) 278 maxs = maxder 298 maxder = ncoset(nder) 324 ALLOCATE (oint(ldsab, ldsab, maxder), owork(ldsab, ldsab))
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H A D | core_ppl.F | 107 katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxlgto, maxlppl, maxnset, maxsgf, mepos, & local 170 maxder = ncoset(nder) 236 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder)) 238 ALLOCATE (ppl_work(ldai, ldai, MAX(maxder, 2*maxlgto + 2*nder + 1))) 242 ALLOCATE (ppl_fwork(ldai, ldai, maxder))
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_oce_methods.F | 136 maxder = ncoset(nder) 201 DO ider = 1, maxder 236 DO ider = 1, maxder 399 maxder = ncoset(nder) 413 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder)) 418 ALLOCATE (oceh(maxder), oces(maxder)) 509 DO i = 1, maxder 531 DO i = 1, maxder 535 DO i = 1, maxder 546 DO i = 1, maxder [all …]
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H A D | commutator_rpnl.F | 77 maxder, maxl, maxlgto, maxlppnl, maxppnl, maxsgf, mepos, na, nb, ncoa, ncoc, nkind, & local 155 maxder = 4 174 ALLOCATE (sab(ldsab, ldsab, maxder), work(ldsab, ldsab, maxder)) 239 ALLOCATE (clist%acint(nsgfa, nppnl, maxder), & 240 clist%achint(nsgfa, nppnl, maxder)) 265 DO i = 1, maxder 271 DO i = 1, maxder
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H A D | core_ppnl.F | 107 lc_max, lc_min, ldai, ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, & local 173 maxder = ncoset(nder) 234 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder)) 315 ALLOCATE (clist%acint(nsgfa, nppnl, maxder), & 316 clist%achint(nsgfa, nppnl, maxder)) 343 DO i = 1, maxder 350 DO i = 1, maxder 364 DO i = 1, maxder
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H A D | kg_tnadd_mat.F | 103 maxco, maxder, maxl, maxlgto, maxnset, maxpol, maxsgf, mepos, natom, ncoa, ncob, nder, & local 162 maxder = ncoset(nder) 228 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder)) 230 ALLOCATE (ppl_work(ldai, ldai, MAX(maxder, 2*maxlgto + 2*nder + 1))) 234 ALLOCATE (ppl_fwork(ldai, ldai, maxder))
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H A D | qs_overlap.F | 138 jset, ldsab, maxder, maxs, mepos, n1, n2, natom, ncoa, ncob, nder, nimg, nkind, nseta, & local 209 maxder = ncoset(nder) 224 CALL dbcsr_allocate_matrix_set(matrixkp_s, maxder, nimg) 228 CALL dbcsr_allocate_matrix_set(matrix_s, maxder) 232 maxs = maxder 250 maxder = ncoset(nder) 270 ALLOCATE (oint(ldsab, ldsab, maxder), owork(ldsab, ldsab))
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H A D | core_ppl.F | 104 jatom, jkind, jset, katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxlgto, maxlppl, & local 160 maxder = ncoset(nder) 216 ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder)) 218 ALLOCATE (ppl_work(ldai, ldai, MAX(maxder, 2*maxlgto + 2*nder + 1))) 222 ALLOCATE (ppl_fwork(ldai, ldai, maxder))
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/dports/math/sisl/SISL-SISL-4.6.0-44-g9114631/src/ |
H A D | s1896.c | 179 int maxder; /* Largest total order of derivatives. local 263 maxder = max (max (mds1, mds2), max (mdt1, mdt2)); 264 deriv = newarray (osurf->idim * (maxder + 1) * (maxder + 2) / 2, DOUBLE); 266 normal = newarray (osurf->idim * (maxder + 1) * (maxder + 2) / 2, DOUBLE); 291 maxder = max (max (ds1, ds2), max (dt1, dt2)); 293 s1421 (osurf, maxder, parval, &lfs, &lft, deriv, normal, &kstat);
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/dports/science/plumed/plumed2-2.7.2/src/multicolvar/ |
H A D | Density.cpp | 65 …void getIndexList( const unsigned& ntotal, const unsigned& jstore, const unsigned& maxder, std::ve… 93 void Density::getIndexList( const unsigned& ntotal, const unsigned& jstore, const unsigned& maxder,… in getIndexList() argument
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H A D | BridgedMultiColvarFunction.h | 87 …void getIndexList( const unsigned& ntotal, const unsigned& jstore, const unsigned& maxder, std::ve…
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_operators_r12.F | 107 omega, r_cutoff, rac, rac2, vac, v, maxder, vac_plus) argument 119 INTEGER, INTENT(IN), OPTIONAL :: maxder local 137 IF (PRESENT(maxder)) THEN 138 maxder_local = maxder 404 IF (PRESENT(maxder)) THEN
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H A D | ai_coulomb.F | 83 rac, rac2, vac, v, f, maxder, vac_plus) argument 109 IF (PRESENT(maxder)) THEN 110 maxder_local = maxder 397 IF (PRESENT(maxder)) THEN 466 IF (PRESENT(maxder)) THEN 467 maxder_local = maxder 743 IF (PRESENT(maxder)) THEN 799 v, f, maxder, vabc_plus) argument 833 IF (PRESENT(maxder)) THEN 834 maxder_local = maxder [all …]
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H A D | ai_verfc.F | 138 maxder, vabc_plus, vnabc, pVp_sum, pVp, dkh_erfc) !JT argument 152 INTEGER, INTENT(IN), OPTIONAL :: maxder local 171 IF (PRESENT(maxder)) THEN 184 IF (PRESENT(maxder)) THEN 185 IF (maxder > 0) THEN 204 IF (PRESENT(maxder)) maxder_local = maxder 918 IF (PRESENT(maxder)) THEN
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_operators_r12.F | 107 omega, r_cutoff, rac, rac2, vac, v, maxder, vac_plus) argument 119 INTEGER, INTENT(IN), OPTIONAL :: maxder local 137 IF (PRESENT(maxder)) THEN 138 maxder_local = maxder 404 IF (PRESENT(maxder)) THEN
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H A D | ai_coulomb.F | 83 rac, rac2, vac, v, f, maxder, vac_plus) argument 109 IF (PRESENT(maxder)) THEN 110 maxder_local = maxder 397 IF (PRESENT(maxder)) THEN 466 IF (PRESENT(maxder)) THEN 467 maxder_local = maxder 743 IF (PRESENT(maxder)) THEN 799 v, f, maxder, vabc_plus) argument 833 IF (PRESENT(maxder)) THEN 834 maxder_local = maxder [all …]
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H A D | ai_verfc.F | 138 maxder, vabc_plus, vnabc, pVp_sum, pVp, dkh_erfc) !JT argument 152 INTEGER, INTENT(IN), OPTIONAL :: maxder local 171 IF (PRESENT(maxder)) THEN 184 IF (PRESENT(maxder)) THEN 185 IF (maxder > 0) THEN 204 IF (PRESENT(maxder)) maxder_local = maxder 918 IF (PRESENT(maxder)) THEN
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_eval_basis.F | 143 if (maxder .eq. 0) then 145 elseif (maxder .eq. 1) then 151 if (maxder .le. 1) then 188 max_ang_for_der = min(maxder,1) 201 if (maxder .ge. 1) then 206 if (maxder .ge. 2) then 210 if (maxder .ge. 3) then 313 if(maxder.eq.0) then 665 if (maxder .gt. 0) then 682 if (maxder .ge. 2) then [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_eval_basis.F | 143 if (maxder .eq. 0) then 145 elseif (maxder .eq. 1) then 151 if (maxder .le. 1) then 188 max_ang_for_der = min(maxder,1) 201 if (maxder .ge. 1) then 206 if (maxder .ge. 2) then 210 if (maxder .ge. 3) then 313 if(maxder.eq.0) then 665 if (maxder .gt. 0) then 682 if (maxder .ge. 2) then [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_propagation_utils.F | 93 INTEGER :: col_atom, handle, i, j, m, maxder, n, & local 128 maxder = ncoset(nder)
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