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Searched refs:dedxid (Results 1 – 23 of 23) sorted by relevance

/dports/science/tinker/tinker/source/
H A Deimprop1.f56 real*8 dedxid,dedyid,dedzid local
203 dedxid = zcb*dedyu - ycb*dedzu
219 deid(1,id) = deid(1,id) + dedxid
225 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
226 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
227 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
H A Deimptor1.f59 real*8 dedxid,dedyid,dedzid local
213 dedxid = zcb*dedyu - ycb*dedzu
229 deit(1,id) = deit(1,id) + dedxid
235 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
236 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
237 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
H A Detors1.f90 real*8 dedxid,dedyid,dedzid local
267 dedxid = zcb*dedyu - ycb*dedzu
283 det(1,id) = det(1,id) + dedxid
289 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
290 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
291 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
373 real*8 dedxid,dedyid,dedzid local
597 dedxid = zcb*dedyu - ycb*dedzu
619 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
620 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
[all …]
H A Destrtor1.f65 real*8 dedxid,dedyid,dedzid local
236 dedxid = zcb*dedyu - ycb*dedzu
288 dedxid = dedxid + zcb*dedyu - ycb*dedzu
341 dedxid = dedxid + zcb*dedyu - ycb*dedzu + ddrdx
358 debt(1,id) = debt(1,id) + dedxid
364 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
365 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
366 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
H A Deangtor1.f71 real*8 dedxid,dedyid,dedzid local
245 dedxid = zcb*dedyu - ycb*dedzu
302 dedxid = dedxid + termd*(ydc*zu-zdc*yu)
322 deat(1,id) = deat(1,id) + dedxid
328 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
329 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
330 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
H A Deangang1.f57 real*8 dedxid,dedyid,dedzid local
194 dedxid = termd * (ydb*zq-zdb*yq)
203 dedxib = -dedxia - dedxic - dedxid - dedxie
219 deaa(1,id) = deaa(1,id) + dedxid
228 vxx = xab*dedxia + xcb*dedxic + xdb*dedxid + xeb*dedxie
229 vyx = yab*dedxia + ycb*dedxic + ydb*dedxid + yeb*dedxie
230 vzx = zab*dedxia + zcb*dedxic + zdb*dedxid + zeb*dedxie
H A Deopbend1.f60 real*8 dedxid,dedyid,dedzid local
229 dedxid = dedcos * (dccdxid+deedxid)
232 dedxib = -dedxia - dedxic - dedxid
248 deopb(1,id) = deopb(1,id) + dedxid
254 vxx = xab*dedxia + xcb*dedxic + xdb*dedxid
255 vyx = yab*dedxia + ycb*dedxic + ydb*dedxid
256 vzx = zab*dedxia + zcb*dedxic + zdb*dedxid
H A Detortor1.f69 real*8 dedxid,dedyid,dedzid local
287 dedxid = zcb*dedyu - ycb*dedzu
340 dett(1,id) = dett(1,id) + dedxid + dedxid2
349 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
350 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
351 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
H A Depitors1.f63 real*8 dedxid,dedyid,dedzid local
232 dedxid = zcp*dedyt - ycp*dedzt + yqc*dedzu - zqc*dedyu
256 dedxid = dedxid + dedxiq - dedxia - dedxib
272 dept(1,id) = dept(1,id) + dedxid
284 vxterm = dedxid + dedxia + dedxib
H A Degeom1.f72 real*8 dedxid,dedyid,dedzid local
477 dedxid = zcb*dedyu - ycb*dedzu
493 deg(1,id) = deg(1,id) + dedxid
499 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
500 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
501 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
662 dedxid = -dedxia - dedxib - dedxic
678 deg(1,id) = deg(1,id) + dedxid
H A Deopdist1.f48 real*8 dedxid,dedyid,dedzid local
165 dedxid = -dedxia - dedxib - dedxic
181 deopd(1,id) = deopd(1,id) + dedxid
H A Depitors2.f223 real*8 dedxid,dedyid,dedzid local
354 dedxid = zcp*dedyt - ycp*dedzt + yqc*dedzu - zqc*dedyu
378 dedxid = dedxid + dedxiq - dedxia - dedxib
393 de(1,id) = dedxid
H A Deopbend2.f205 real*8 dedxid,dedyid,dedzid local
352 dedxid = dedcos * (dccdxid+deedxid)
355 dedxib = -dedxia - dedxic - dedxid
370 de(1,id) = dedxid
H A Deangang2.f224 real*8 dedxid,dedyid,dedzid local
340 dedxid = termd * (ydb*zq-zdb*yq)
349 dedxib = -dedxia - dedxic - dedxid - dedxie
364 de(1,id) = de(1,id) + dedxid
H A Deangle1.f64 real*8 dedxid,dedyid,dedzid local
342 dedxid = -dedxia - dedxib - dedxic
358 dea(1,id) = dea(1,id) + dedxid
H A Dembed.f3220 real*8 dedxid,dedyid,dedzid local
3264 dedxid = -dedxia - dedxib - dedxic
3280 derivs(1,id) = derivs(1,id) + dedxid
3352 real*8 dedxid,dedyid,dedzid local
3553 dedxid = termd * (ydc*zp-zdc*yp)
3556 dedxic = -dedxib - dedxid
3569 derivs(1,id) = derivs(1,id) + dedxid
3661 dedxid = zcb*dedyu - ycb*dedzu
3677 derivs(1,id) = derivs(1,id) + dedxid
H A Deangle2.f655 real*8 dedxid,dedyid,dedzid local
798 dedxid = -dedxia - dedxib - dedxic
813 de(1,id) = dedxid
/dports/science/tinker/tinker/other/
H A Deopbend.alt203 real*8 dedxid,dedyid,dedzid
339 dedxid = dedcos * (dccdxid+deedxid)
342 dedxib = -dedxia - dedxic - dedxid
358 deopb(1,id) = deopb(1,id) + dedxid
364 vxx = xab*dedxia + xcb*dedxic + xdb*dedxid
365 vyx = yab*dedxia + ycb*dedxic + ydb*dedxid
366 vzx = zab*dedxia + zcb*dedxic + zdb*dedxid
545 real*8 dedxid,dedyid,dedzid
666 dedxid = dedcos * (dccdxid+deedxid)
669 dedxib = -dedxia - dedxic - dedxid
[all …]
H A Destrtor.full262 real*8 dedxid,dedyid,dedzid
453 dedxid = zcb*dedyu - ycb*dedzu
540 dedxid = dedxid + zcb*dedyu - ycb*dedzu
627 dedxid = dedxid + zcb*dedyu - ycb*dedzu + ddrdx
647 debt(1,id) = debt(1,id) + dedxid
653 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
654 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
655 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
H A Deangtor.full264 real*8 dedxid,dedyid,dedzid
462 dedxid = zcb*dedyu - ycb*dedzu
555 dedxid = dedxid + termd*(ydc*zu-zdc*yu)
579 deat(1,id) = deat(1,id) + dedxid
585 vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid
586 vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid
587 vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid
H A Dembed.old2925 real*8 dedxid,dedyid,dedzid
2969 dedxid = -dedxia - dedxib - dedxic
2985 derivs(1,id) = derivs(1,id) + dedxid
3042 real*8 dedxid,dedyid,dedzid
3241 dedxid = termd * (ydc*zp-zdc*yp)
3244 dedxic = -dedxib - dedxid
3257 derivs(1,id) = derivs(1,id) + dedxid
3349 dedxid = zcb*dedyu - ycb*dedzu
3365 derivs(1,id) = derivs(1,id) + dedxid
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcolvar_methods.F2977 REAL(dp) :: angle, cosine, dedphi, dedxia, dedxib, dedxic, dedxid, dedxt, dedxu, dedyia, & local
3091 dedxid = zcb*dedyu - ycb*dedzu
3110 ftmp(1) = dedxid
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcolvar_methods.F2977 REAL(dp) :: angle, cosine, dedphi, dedxia, dedxib, dedxic, dedxid, dedxt, dedxu, dedyia, & local
3091 dedxid = zcb*dedyu - ycb*dedzu
3110 ftmp(1) = dedxid