/dports/science/tinker/tinker/source/ |
H A D | eimprop1.f | 56 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
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H A D | eimptor1.f | 59 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
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H A D | etors1.f | 90 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 …]
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H A D | estrtor1.f | 65 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
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H A D | eangtor1.f | 71 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
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H A D | eangang1.f | 57 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
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H A D | eopbend1.f | 60 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
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H A D | etortor1.f | 69 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
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H A D | epitors1.f | 63 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
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H A D | egeom1.f | 72 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
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H A D | eopdist1.f | 48 real*8 dedxid,dedyid,dedzid local 165 dedxid = -dedxia - dedxib - dedxic 181 deopd(1,id) = deopd(1,id) + dedxid
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H A D | epitors2.f | 223 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
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H A D | eopbend2.f | 205 real*8 dedxid,dedyid,dedzid local 352 dedxid = dedcos * (dccdxid+deedxid) 355 dedxib = -dedxia - dedxic - dedxid 370 de(1,id) = dedxid
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H A D | eangang2.f | 224 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
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H A D | eangle1.f | 64 real*8 dedxid,dedyid,dedzid local 342 dedxid = -dedxia - dedxib - dedxic 358 dea(1,id) = dea(1,id) + dedxid
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H A D | embed.f | 3220 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
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H A D | eangle2.f | 655 real*8 dedxid,dedyid,dedzid local 798 dedxid = -dedxia - dedxib - dedxic 813 de(1,id) = dedxid
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/dports/science/tinker/tinker/other/ |
H A D | eopbend.alt | 203 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 …]
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H A D | estrtor.full | 262 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
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H A D | eangtor.full | 264 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
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H A D | embed.old | 2925 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | colvar_methods.F | 2977 REAL(dp) :: angle, cosine, dedphi, dedxia, dedxib, dedxic, dedxid, dedxt, dedxu, dedyia, & local 3091 dedxid = zcb*dedyu - ycb*dedzu 3110 ftmp(1) = dedxid
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | colvar_methods.F | 2977 REAL(dp) :: angle, cosine, dedphi, dedxia, dedxib, dedxic, dedxid, dedxt, dedxu, dedyia, & local 3091 dedxid = zcb*dedyu - ycb*dedzu 3110 ftmp(1) = dedxid
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