| /dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/ |
| H A D | pre_mkrst.F | 86 1001 format(' Topology',t40,a,//,
87 + ' Number of atom types',t40,i8,/,
88 + ' Number of solute atoms',t40,i8,/,
90 + ' Number of solute bonds',t40,i8,/)
233 1003 format(' Topology',t40,a,/)
320 1006 format(' PDB file',t40,a,2i7/)
497 1009 format(/,' Solvent file',t40,a,/,
499 + ' Solvent box size',t40,3f12.6)
555 1010 format(' PDB file',t40,a,/,
860 1011 format(' PDB file',t40,a,/,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
| H A D | argos_prep_mkrst.F | 99 1001 format(' Topology',t40,a,//,
100 + ' Number of atom types',t40,i8,/,
101 + ' Number of solute atoms',t40,i8,/,
246 1003 format(' Topology',t40,a,/)
334 1006 format(' PDB file',t40,a,2i7/)
515 1009 format(/,' Solvent file',t40,a,/,
517 + ' Solvent box size',t40,3f12.6)
574 1010 format(' PDB file',t40,a,/,
881 1011 format(' PDB file',t40,a,/,
1217 1013 format(' Solvent type',t40,i8,/,
[all …]
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| H A D | argos_prepare_mkrst.F | 100 1001 format(' Topology',t40,a,//,
101 + ' Number of atom types',t40,i8,/,
102 + ' Number of solute atoms',t40,i8,/,
247 1003 format(' Topology',t40,a,/)
335 1006 format(' PDB file',t40,a,2i7/)
518 1009 format(/,' Solvent file',t40,a,/,
520 + ' Solvent box size',t40,3f12.6)
577 1010 format(' PDB file',t40,a,/,
886 1011 format(' PDB file',t40,a,/,
1226 1013 format(' Solvent type',t40,i8,/,
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
| H A D | argos_prepare_mkrst.F | 100 1001 format(' Topology',t40,a,//,
101 + ' Number of atom types',t40,i8,/,
102 + ' Number of solute atoms',t40,i8,/,
247 1003 format(' Topology',t40,a,/)
335 1006 format(' PDB file',t40,a,2i7/)
518 1009 format(/,' Solvent file',t40,a,/,
520 + ' Solvent box size',t40,3f12.6)
577 1010 format(' PDB file',t40,a,/,
886 1011 format(' PDB file',t40,a,/,
1226 1013 format(' Solvent type',t40,i8,/,
[all …]
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| H A D | argos_prep_mkrst.F | 99 1001 format(' Topology',t40,a,//,
100 + ' Number of atom types',t40,i8,/,
101 + ' Number of solute atoms',t40,i8,/,
246 1003 format(' Topology',t40,a,/)
334 1006 format(' PDB file',t40,a,2i7/)
515 1009 format(/,' Solvent file',t40,a,/,
517 + ' Solvent box size',t40,3f12.6)
574 1010 format(' PDB file',t40,a,/,
881 1011 format(' PDB file',t40,a,/,
1217 1013 format(' Solvent type',t40,i8,/,
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/maxima/f77/ |
| H A D | nwxcm_c_sogga.F | 207 t44 = t9+t8+t22*t43+t21*t42+t19*t41+t23*t40**5.0d+0+t24*t40+
1443 1 *t37*t38*t40*t41-3.0d+0*t222*t38*t40*t41+1.27049997181895
1545 ; *t40*t41-3.0d+0*t183*t38*t40*t41+6.0d+0*t184*t185*t39*t41
1561 < t120*t185*t40*t43-3.0d+0*t199*t38*t40*t41-3.0d+0*t105*t12
1576 : *t185*t218*t40*t43-3.0d+0*t218*t38*t40*t41-3.0d+0*t217*t3
1599 1 t105*t33*t36*t37*t38*t40*t41-3.0d+0*t227*t38*t40*t41+2.54
1622 @ 37*t40*t43-1.2704999718189527d-2*t120*t33*t36*t37*t38*t40
1643 9 t40*t43-5.380567261306531d-5*t234*t36*t37*t38*t40*t41+1.0
3420 9 3-3.0d+0*t200*t38*t40*t41-3.0d+0*t199*t38*t40*t41+6.0d+0*
3485 : *t201*t40*t43-3.0d+0*t218*t38*t40*t41-3.0d+0*t105*t120*t3
[all …]
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| H A D | nwxcm_c_vwn1.F | 210 t40 = 1/t13
212 1 9*t40
217 1 *t15*t17*t39*t40
671 t86 = t40**2
1151 t41 = abs(t40)
1203 t82 = 1/t40
1374 t86 = t40**2
1421 = 8*t40*t42
1477 t154 = t40**3
1484 2 t15*t33*t40*t41*t82*t9-3.9381165894987163d-1*t15*t40*t41*
[all …]
|
| H A D | nwxcm_c_vwn1_rpa.F | 208 t40 = 1/t13
210 1 9*t40
215 1 *t15*t17*t39*t40
619 1 *t15*t17*t40*t41
666 t86 = t40**2
1144 t41 = abs(t40)
1196 t82 = 1/t40
1367 t86 = t40**2
1470 t154 = t40**3
1477 2 t15*t33*t40*t41*t82*t9-3.9381165894987163d-1*t15*t40*t41*
[all …]
|
| H A D | nwxcm_x_m06_2x.F | 182 t40 = 1/t10
374 1 *(-2.2d+1*t50*t7*t77-2.0d+0*t40*t71+(-2.0d+0*t40*t49-4.0d
422 t40 = 1/t10
503 t40 = 1/t10
727 t40 = 1/t10
993 1 86d+1*t40*t71*t82-1.5192666241151986d+1*t40*t49*t70*t82+3
1302 t40 = 1/t10
1490 t40 = 1/t10
2023 3 8933d+0*t115*t39*t40*t9-2.104036366334451d+4*t113*t33*t40
3302 1 933d+0*t117*t40*t41+2.104036366334451d+4*t115*t36*t40+6.7
[all …]
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| H A D | nwxcm_x_camb88.F | 642 t41 = -3.536776513153214d-2*t11*t13*t15*t18*t40+t18*t40+7.07
729 4 -1*t17*t18*t40*t47-3.536776513153214d-2*t13*t15*t18*t40*t
1011 7 t119*t14*t37*t40-2.1220659078919285d-1*t14*t34*t40/t120-3
1158 t41 = -3.536776513153214d-2*t11*t13*t15*t18*t40+t18*t40+7.07
1243 4 1*t17*t18*t40*t47-3.536776513153214d-2*t13*t15*t18*t40*t4
1324 t41 = -3.536776513153214d-2*t11*t13*t15*t18*t40+t18*t40+7.07
1409 4 1*t17*t18*t40*t47-3.536776513153214d-2*t13*t15*t18*t40*t4
1639 t41 = -3.536776513153214d-2*t11*t13*t15*t18*t40+t18*t40+7.07
1720 2 *t16*t18*t39*t40*t47-5.0d-1*t17*t18*t40*t47-3.53677651315
1855 > d-1*t11*t13*t15*t18*t40*t68+3*t18*t40*t68+2.1220659078919
[all …]
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| H A D | nwxcm_x_m05.F | 181 t40 = 1/t10
271 t40 = 1/t10
420 t40 = 1/t10
501 t40 = 1/t10
724 t40 = 1/t10
2018 3 8933d+0*t115*t39*t40*t9-2.104036366334451d+4*t113*t33*t40
2310 1 86d+1*t40*t72*t83-1.5192666241151986d+1*t40*t50*t71*t83+3
2654 3 8933d+0*t216*t39*t40*t9-2.104036366334451d+4*t214*t33*t40
2682 ? 5358933d+0*t216*t40*t41+2.104036366334451d+4*t214*t36*t40
3295 1 933d+0*t117*t40*t41+2.104036366334451d+4*t115*t36*t40+6.7
[all …]
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| H A D | nwxcm_c_dldf.F | 388 t40 = t39**4
607 t46 = 1/t40
804 t46 = 1/t40
996 t41 = 1/t40
1809 9 333913d-2*t40*t44*t45*t46-9.812069668265515d-18*t37*t40
2749 t46 = 1/t40
5350 5 33913d-2*t40*t44*t45*t46-9.812069668265515d-18*t37*t40*
5375 3 d-19*t17*t40-2.642079786267853d-3*t13*t40
6496 8 3*t130*t156*t40*t65+2.541232989148493d-3*t117*t130*t40*
7119 = *t259*t40*t62*t65-2.3923187454478842d+0*t117*t259*t40*t
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/maxima/f77/ |
| H A D | nwxcm_c_sogga.F | 207 t44 = t9+t8+t22*t43+t21*t42+t19*t41+t23*t40**5.0d+0+t24*t40+
1443 1 *t37*t38*t40*t41-3.0d+0*t222*t38*t40*t41+1.27049997181895
1545 ; *t40*t41-3.0d+0*t183*t38*t40*t41+6.0d+0*t184*t185*t39*t41
1561 < t120*t185*t40*t43-3.0d+0*t199*t38*t40*t41-3.0d+0*t105*t12
1576 : *t185*t218*t40*t43-3.0d+0*t218*t38*t40*t41-3.0d+0*t217*t3
1599 1 t105*t33*t36*t37*t38*t40*t41-3.0d+0*t227*t38*t40*t41+2.54
1622 @ 37*t40*t43-1.2704999718189527d-2*t120*t33*t36*t37*t38*t40
1643 9 t40*t43-5.380567261306531d-5*t234*t36*t37*t38*t40*t41+1.0
3420 9 3-3.0d+0*t200*t38*t40*t41-3.0d+0*t199*t38*t40*t41+6.0d+0*
3485 : *t201*t40*t43-3.0d+0*t218*t38*t40*t41-3.0d+0*t105*t120*t3
[all …]
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| H A D | nwxcm_c_vwn1.F | 210 t40 = 1/t13
212 1 9*t40
217 1 *t15*t17*t39*t40
671 t86 = t40**2
1151 t41 = abs(t40)
1203 t82 = 1/t40
1374 t86 = t40**2
1421 = 8*t40*t42
1477 t154 = t40**3
1484 2 t15*t33*t40*t41*t82*t9-3.9381165894987163d-1*t15*t40*t41*
[all …]
|
| H A D | nwxcm_c_vwn1_rpa.F | 208 t40 = 1/t13
210 1 9*t40
215 1 *t15*t17*t39*t40
619 1 *t15*t17*t40*t41
666 t86 = t40**2
1144 t41 = abs(t40)
1196 t82 = 1/t40
1367 t86 = t40**2
1470 t154 = t40**3
1477 2 t15*t33*t40*t41*t82*t9-3.9381165894987163d-1*t15*t40*t41*
[all …]
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| H A D | nwxcm_x_m06_2x.F | 182 t40 = 1/t10
374 1 *(-2.2d+1*t50*t7*t77-2.0d+0*t40*t71+(-2.0d+0*t40*t49-4.0d
422 t40 = 1/t10
503 t40 = 1/t10
727 t40 = 1/t10
993 1 86d+1*t40*t71*t82-1.5192666241151986d+1*t40*t49*t70*t82+3
1302 t40 = 1/t10
1490 t40 = 1/t10
2023 3 8933d+0*t115*t39*t40*t9-2.104036366334451d+4*t113*t33*t40
3302 1 933d+0*t117*t40*t41+2.104036366334451d+4*t115*t36*t40+6.7
[all …]
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| H A D | nwxcm_x_camb88.F | 642 t41 = -3.536776513153214d-2*t11*t13*t15*t18*t40+t18*t40+7.07
729 4 -1*t17*t18*t40*t47-3.536776513153214d-2*t13*t15*t18*t40*t
1011 7 t119*t14*t37*t40-2.1220659078919285d-1*t14*t34*t40/t120-3
1158 t41 = -3.536776513153214d-2*t11*t13*t15*t18*t40+t18*t40+7.07
1243 4 1*t17*t18*t40*t47-3.536776513153214d-2*t13*t15*t18*t40*t4
1324 t41 = -3.536776513153214d-2*t11*t13*t15*t18*t40+t18*t40+7.07
1409 4 1*t17*t18*t40*t47-3.536776513153214d-2*t13*t15*t18*t40*t4
1639 t41 = -3.536776513153214d-2*t11*t13*t15*t18*t40+t18*t40+7.07
1720 2 *t16*t18*t39*t40*t47-5.0d-1*t17*t18*t40*t47-3.53677651315
1855 > d-1*t11*t13*t15*t18*t40*t68+3*t18*t40*t68+2.1220659078919
[all …]
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| H A D | nwxcm_x_m05.F | 181 t40 = 1/t10
271 t40 = 1/t10
420 t40 = 1/t10
501 t40 = 1/t10
724 t40 = 1/t10
2018 3 8933d+0*t115*t39*t40*t9-2.104036366334451d+4*t113*t33*t40
2310 1 86d+1*t40*t72*t83-1.5192666241151986d+1*t40*t50*t71*t83+3
2654 3 8933d+0*t216*t39*t40*t9-2.104036366334451d+4*t214*t33*t40
2682 ? 5358933d+0*t216*t40*t41+2.104036366334451d+4*t214*t36*t40
3295 1 933d+0*t117*t40*t41+2.104036366334451d+4*t115*t36*t40+6.7
[all …]
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| H A D | nwxcm_c_dldf.F | 388 t40 = t39**4
607 t46 = 1/t40
804 t46 = 1/t40
996 t41 = 1/t40
1809 9 333913d-2*t40*t44*t45*t46-9.812069668265515d-18*t37*t40
2749 t46 = 1/t40
5350 5 33913d-2*t40*t44*t45*t46-9.812069668265515d-18*t37*t40*
5375 3 d-19*t17*t40-2.642079786267853d-3*t13*t40
6496 8 3*t130*t156*t40*t65+2.541232989148493d-3*t117*t130*t40*
7119 = *t259*t40*t62*t65-2.3923187454478842d+0*t117*t259*t40*t
[all …]
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/oint3/ |
| H A D | i3312AB.cc | 43 double t40; in i3312eAB() local
235 t40=t39+t38; in i3312eAB()
236 t38=t1*t40; in i3312eAB()
261 t51=t3*t40; in i3312eAB()
322 t33=t5*t40; in i3312eAB()
343 t88=t31*t40; in i3312eAB()
609 t34=t50*t40; in i3312eAB()
627 t73=t14*t40; in i3312eAB()
708 t40=t50*t56; in i3312eAB()
711 t80=t76+t40; in i3312eAB()
[all …]
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| H A D | i3333AB.cc | 43 double t40; in i3333eAB() local
310 t40=t39+t38; in i3333eAB()
323 t3=t38+t40; in i3333eAB()
340 t44=t40+t35; in i3333eAB()
342 t40=t1*t35; in i3333eAB()
347 t46=t45+t40; in i3333eAB()
989 t40=t9*t104; in i3333eAB()
1113 t40=t1*t7; in i3333eAB()
1114 t41=t40+t8; in i3333eAB()
1330 t89=t1*t40; in i3333eAB()
[all …]
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| H A D | i1322AB.cc | 43 double t40; in i1322eAB() local
244 t42=t41+t40; in i1322eAB()
245 t40=t1*t42; in i1322eAB()
246 t41=t1*t40; in i1322eAB()
266 t48=t3*t40; in i1322eAB()
528 t40=t66*t65; in i1322eAB()
529 t90=t4+t40; in i1322eAB()
534 t48=t40+t4; in i1322eAB()
537 t40=t66*t32; in i1322eAB()
538 t32=t40+t4; in i1322eAB()
[all …]
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| H A D | i2322AB.cc | 43 double t40; in i2322eAB() local
240 t42=t41+t40; in i2322eAB()
241 t40=t1*t42; in i2322eAB()
242 t41=t1*t40; in i2322eAB()
261 t48=t3*t40; in i2322eAB()
519 t40=t66*t65; in i2322eAB()
520 t90=t4+t40; in i2322eAB()
525 t48=t40+t4; in i2322eAB()
528 t40=t66*t32; in i2322eAB()
529 t32=t40+t4; in i2322eAB()
[all …]
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| /dports/science/ergo/ergo-3.8/source/dft/ |
| H A D | fun-pw91c.c | 239 t40 = 1/t10; in pw91c_first()
260 t12*t40*t45*(-0.01837667739044*t20*t38*t40*t41*t42*t52/POW(t43, in pw91c_first()
277 t40*grada)-2.656434474616293*t40*t12*t45*(0.33205430932704* in pw91c_first()
283 t40*gradb)-2.656434474616293*t40*t12*t45*(0.33205430932704* in pw91c_first()
288 t12*t40*(0.04346580744894*t1*t41*t44+0.125*t12*t3*t40)*t48- in pw91c_first()
373 t40 = 1/t34; in pw91c_second()
486 t37*t38*t39*t40+1.0*t94*t26*t39*t40-0.00590590817778*t12*t13* in pw91c_second()
701 t40 = 1/t34; in pw91c_third()
1002 t94*t38*t26*t93*t40+5.999999999999999*t176*t26*t91*t40-0.2137* in pw91c_third()
1004 t38*t39*t40+1.0*t181*t26*t39*t40+32921.81069958848*t182*t20* in pw91c_third()
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/ |
| H A D | fun-pw91c.c | 243 t40 = 1/t10; in pw91c_first()
264 t12*t40*t45*(-0.01837667739044*t20*t38*t40*t41*t42*t52/pow(t43, in pw91c_first()
281 t40*grada)-2.656434474616293*t40*t12*t45*(0.33205430932704* in pw91c_first()
287 t40*gradb)-2.656434474616293*t40*t12*t45*(0.33205430932704* in pw91c_first()
292 t12*t40*(0.04346580744894*t1*t41*t44+0.125*t12*t3*t40)*t48- in pw91c_first()
377 t40 = 1/t34; in pw91c_second()
490 t37*t38*t39*t40+1.0*t94*t26*t39*t40-0.00590590817778*t12*t13* in pw91c_second()
707 t40 = 1/t34; in pw91c_third()
1008 t94*t38*t26*t93*t40+5.999999999999999*t176*t26*t91*t40-0.2137* in pw91c_third()
1010 t38*t39*t40+1.0*t181*t26*t39*t40+32921.81069958848*t182*t20* in pw91c_third()
[all …]
|