Searched refs:dograd (Results 1 – 10 of 10) sorted by relevance
/dports/science/tinker/tinker/source/ |
H A D | testhess.f | 45 logical dograd,dofull 106 dograd = .true. 119 if (answer .eq. 'E') dograd = .false. 125 if (dograd) eps0 = 0.00001d0 208 if (dograd) then 219 if (dograd) then 232 if (dograd) then 243 if (dograd) then 256 if (dograd) then 267 if (dograd) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_replicated.F | 5 , nbf_ao,ipol,goforit,dograd) 23 logical dograd ! true if just gradient (not energy) 111 if(dograd) truerepxc=.false. 215 if(.not.dograd) then 306 G g_vxc,g_dens,dograd) 322 logical dograd ! true if just gradient (not energy) 374 if(.not.dograd) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_replicated.F | 5 , nbf_ao,ipol,goforit,dograd) 23 logical dograd ! true if just gradient (not energy) 111 if(dograd) truerepxc=.false. 215 if(.not.dograd) then 306 G g_vxc,g_dens,dograd) 322 logical dograd ! true if just gradient (not energy) 374 if(.not.dograd) then
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/ |
H A D | csgrad.cc | 308 if (dograd) { in compute_cs_grad() 454 if (dograd) { in compute_cs_grad() 507 if (dograd || do_d1_) { in compute_cs_grad() 541 if (dograd || do_d1_) { in compute_cs_grad() 578 int usep4 = !dograd; in compute_cs_grad() 592 if (dograd || do_d1_) { in compute_cs_grad() 1508 if (dograd || do_d1_) { in compute_cs_grad() 1643 if (dograd) { in compute_cs_grad() 1679 if (dograd || do_d1_) { in compute_cs_grad() 1756 if (!dograd) { in compute_cs_grad() [all …]
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H A D | csgrad34qb.cc | 77 dograd = dograd_a; in CSGrad34Qbtr() 175 && (dograd && tbintder->log2_shell_bound(R,S) < tol)) continue; in run() 323 if (!dograd) continue; in run()
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H A D | csgrad34qb.h | 67 int dograd; variable
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_dftb_utils.F | 923 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd) argument 933 LOGICAL, INTENT(in) :: dograd local 949 IF (dograd) THEN 972 IF (dograd) de_z = de_z - srep(1)*EXP(-srep(1)*r + srep(2)) 987 IF (dograd) THEN 1001 IF (dograd) THEN 1016 IF (dograd) THEN
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_dftb_utils.F | 923 n_urpoly, urep, spdim, s_cut, srep, spxr, scoeff, surr, dograd) argument 933 LOGICAL, INTENT(in) :: dograd local 949 IF (dograd) THEN 972 IF (dograd) de_z = de_z - srep(1)*EXP(-srep(1)*r + srep(2)) 987 IF (dograd) THEN 1001 IF (dograd) THEN 1016 IF (dograd) THEN
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/dports/textproc/tk-hunspell/dictionaries/ |
H A D | tk_TM.dic | 4692 dograd/23
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/dports/editors/texstudio/texstudio-4.1.2/utilities/dictionaries/ |
H A D | tk_TK-Turkmen.dic | 10016 dograd/25
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