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Searched refs:dograd (Results 1 – 10 of 10) sorted by relevance

/dports/science/tinker/tinker/source/
H A Dtesthess.f45 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_replicated.F5 , 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_replicated.F5 , 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
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/
H A Dcsgrad.cc308 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 …]
H A Dcsgrad34qb.cc77 dograd = dograd_a; in CSGrad34Qbtr()
175 && (dograd && tbintder->log2_shell_bound(R,S) < tol)) continue; in run()
323 if (!dograd) continue; in run()
H A Dcsgrad34qb.h67 int dograd; variable
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_dftb_utils.F923 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_dftb_utils.F923 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
/dports/textproc/tk-hunspell/dictionaries/
H A Dtk_TM.dic4692 dograd/23
/dports/editors/texstudio/texstudio-4.1.2/utilities/dictionaries/
H A Dtk_TK-Turkmen.dic10016 dograd/25