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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_oce_methods.F131 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 …]
H A Dsap_kind_types.F289 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
H A Dcore_ppnl.F105 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
H A Dkg_tnadd_mat.F103 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))
H A Dcommutator_rpnl.F84 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
H A Dqs_overlap.F185 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))
H A Dcore_ppl.F107 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))
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_oce_methods.F136 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 …]
H A Dcommutator_rpnl.F77 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
H A Dcore_ppnl.F107 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
H A Dkg_tnadd_mat.F103 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))
H A Dqs_overlap.F138 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))
H A Dcore_ppl.F104 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))
/dports/math/sisl/SISL-SISL-4.6.0-44-g9114631/src/
H A Ds1896.c179 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);
/dports/science/plumed/plumed2-2.7.2/src/multicolvar/
H A DDensity.cpp65 …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
H A DBridgedMultiColvarFunction.h87 …void getIndexList( const unsigned& ntotal, const unsigned& jstore, const unsigned& maxder, std::ve…
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_operators_r12.F107 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
H A Dai_coulomb.F83 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 …]
H A Dai_verfc.F138 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
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_operators_r12.F107 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
H A Dai_coulomb.F83 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 …]
H A Dai_verfc.F138 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_eval_basis.F143 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_eval_basis.F143 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_propagation_utils.F93 INTEGER :: col_atom, handle, i, j, m, maxder, n, & local
128 maxder = ncoset(nder)

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