| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/mepgs/ |
| H A D | cgsopt.fh | 8 c initialized by driver_initialize(). The zmatrix info must be
27 c zmatrix info will only be set if zcoord is true
43 $ zvarsign(max_nzvar), ! sign of zmatrix variables
58 $ nzmat, ! no. of zmatrix integers
59 $ nzvar, ! no. of zmatrix variables
61 $ nzfrz, ! no. of frozen zmatrix variables
64 $ izmat(max_izmat), ! zmatrix integers
74 $ zcoord, ! autoz/zmatrix being used
75 $ zmatrix, ! user specified zmatrix being used
85 $ zvarname(max_nzvar) ! name of user specified zmatrix variables
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/optim/tropt/ |
| H A D | ctropt.fh | 8 c initialized by driver_initialize(). The zmatrix info must be
27 c zmatrix info will only be set if zcoord is true
43 $ zvarsign(max_nzvar), ! sign of zmatrix variables
58 $ nzmat, ! no. of zmatrix integers
59 $ nzvar, ! no. of zmatrix variables
61 $ nzfrz, ! no. of frozen zmatrix variables
64 $ izmat(max_izmat), ! zmatrix integers
74 $ zcoord, ! autoz/zmatrix being used
75 $ zmatrix, ! user specified zmatrix being used
85 $ zvarname(max_nzvar) ! name of user specified zmatrix variables
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/driver/ |
| H A D | coptopt.fh | 8 c initialized by driver_initialize(). The zmatrix info must be
27 c zmatrix info will only be set if zcoord is true
43 $ zvarsign(max_nzvar) ! sign of zmatrix variables
55 $ nzmat, ! no. of zmatrix integers
56 $ nzvar, ! no. of zmatrix variables
58 $ nzfrz, ! no. of frozen zmatrix variables
61 $ izmat(max_izmat), ! zmatrix integers
68 $ zcoord, ! autoz/zmatrix being used
69 $ zmatrix, ! user specified zmatrix being used
79 $ zvarname(max_nzvar) ! name of user specified zmatrix variables
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/tropt/ |
| H A D | ctropt.fh | 8 c initialized by driver_initialize(). The zmatrix info must be
27 c zmatrix info will only be set if zcoord is true
43 $ zvarsign(max_nzvar), ! sign of zmatrix variables
58 $ nzmat, ! no. of zmatrix integers
59 $ nzvar, ! no. of zmatrix variables
61 $ nzfrz, ! no. of frozen zmatrix variables
64 $ izmat(max_izmat), ! zmatrix integers
74 $ zcoord, ! autoz/zmatrix being used
75 $ zmatrix, ! user specified zmatrix being used
85 $ zvarname(max_nzvar) ! name of user specified zmatrix variables
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/optim/mepgs/ |
| H A D | cgsopt.fh | 8 c initialized by driver_initialize(). The zmatrix info must be
27 c zmatrix info will only be set if zcoord is true
43 $ zvarsign(max_nzvar), ! sign of zmatrix variables
58 $ nzmat, ! no. of zmatrix integers
59 $ nzvar, ! no. of zmatrix variables
61 $ nzfrz, ! no. of frozen zmatrix variables
64 $ izmat(max_izmat), ! zmatrix integers
74 $ zcoord, ! autoz/zmatrix being used
75 $ zmatrix, ! user specified zmatrix being used
85 $ zvarname(max_nzvar) ! name of user specified zmatrix variables
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/driver/ |
| H A D | coptopt.fh | 8 c initialized by driver_initialize(). The zmatrix info must be
27 c zmatrix info will only be set if zcoord is true
43 $ zvarsign(max_nzvar) ! sign of zmatrix variables
55 $ nzmat, ! no. of zmatrix integers
56 $ nzvar, ! no. of zmatrix variables
58 $ nzfrz, ! no. of frozen zmatrix variables
61 $ izmat(max_izmat), ! zmatrix integers
68 $ zcoord, ! autoz/zmatrix being used
69 $ zmatrix, ! user specified zmatrix being used
80 $ zvarname(max_nzvar) ! name of user specified zmatrix variables
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/java/ |
| H A D | nwchem_Fragment.java | 330 ida[number][0]=idf[FrFrg.zmatrix[i].atomi]; in actionPerformed()
331 ida[number][1]=idf[FrFrg.zmatrix[i].atomj]; in actionPerformed()
332 ida[number][2]=idf[FrFrg.zmatrix[i].atomk]; in actionPerformed()
333 ida[number][3]=idf[FrFrg.zmatrix[i].atoml]; in actionPerformed()
341 ida[number][0]=idt[ToFrg.zmatrix[i].atomi]; in actionPerformed()
342 ida[number][1]=idt[ToFrg.zmatrix[i].atomj]; in actionPerformed()
343 ida[number][2]=idt[ToFrg.zmatrix[i].atomk]; in actionPerformed()
344 ida[number][3]=idt[ToFrg.zmatrix[i].atoml]; in actionPerformed()
506 ida[number][0]=idf[FrFrg.zmatrix[i].atomi]; in actionPerformed()
507 ida[number][1]=idf[FrFrg.zmatrix[i].atomj]; in actionPerformed()
[all …]
|
| H A D | Segment.java | 11 public ZmatrixDefinition[] zmatrix; field in Segment
44 zmatrix = new ZmatrixDefinition[numZmatrix]; in read()
93 zmatrix[i] = new ZmatrixDefinition(card1); in read()
287 file.printf("%5d",zmatrix[i].atomi); in write()
288 file.printf("%5d",zmatrix[i].atomj); in write()
289 file.printf("%5d",zmatrix[i].atomk); in write()
290 file.printf("%5d",zmatrix[i].atoml); in write()
291 file.printf("%12.6f",zmatrix[i].bond); in write()
292 file.printf("%12.6f",zmatrix[i].angle); in write()
293 file.printf("%12.6f",zmatrix[i].torsion); in write()
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/java/ |
| H A D | nwchem_Fragment.java | 330 ida[number][0]=idf[FrFrg.zmatrix[i].atomi]; in actionPerformed()
331 ida[number][1]=idf[FrFrg.zmatrix[i].atomj]; in actionPerformed()
332 ida[number][2]=idf[FrFrg.zmatrix[i].atomk]; in actionPerformed()
333 ida[number][3]=idf[FrFrg.zmatrix[i].atoml]; in actionPerformed()
341 ida[number][0]=idt[ToFrg.zmatrix[i].atomi]; in actionPerformed()
342 ida[number][1]=idt[ToFrg.zmatrix[i].atomj]; in actionPerformed()
343 ida[number][2]=idt[ToFrg.zmatrix[i].atomk]; in actionPerformed()
344 ida[number][3]=idt[ToFrg.zmatrix[i].atoml]; in actionPerformed()
506 ida[number][0]=idf[FrFrg.zmatrix[i].atomi]; in actionPerformed()
507 ida[number][1]=idf[FrFrg.zmatrix[i].atomj]; in actionPerformed()
[all …]
|
| H A D | Segment.java | 11 public ZmatrixDefinition[] zmatrix; field in Segment
44 zmatrix = new ZmatrixDefinition[numZmatrix]; in read()
93 zmatrix[i] = new ZmatrixDefinition(card1); in read()
287 file.printf("%5d",zmatrix[i].atomi); in write()
288 file.printf("%5d",zmatrix[i].atomj); in write()
289 file.printf("%5d",zmatrix[i].atomk); in write()
290 file.printf("%5d",zmatrix[i].atoml); in write()
291 file.printf("%12.6f",zmatrix[i].bond); in write()
292 file.printf("%12.6f",zmatrix[i].angle); in write()
293 file.printf("%12.6f",zmatrix[i].torsion); in write()
|
| /dports/science/siesta/siesta-4.1.5/Tests/zmatrix/ |
| H A D | zmatrix.fdf | 1 # A convoluted example of zmatrix input, for testing
3 SystemName zmatrix
4 SystemLabel zmatrix
|
| /dports/science/siesta/siesta-4.1.5/Tests/Reference/ |
| H A D | h2oZ.out | 343 zmatrix: Z-matrix coordinates: (Ang ; deg )
614 zmatrix: Atomic forces (eV/Ang ; eV/deg )
744 zmatrix: Atomic forces (eV/Ang ; eV/deg )
873 zmatrix: Atomic forces (eV/Ang ; eV/deg )
1001 zmatrix: Atomic forces (eV/Ang ; eV/deg )
1128 zmatrix: Atomic forces (eV/Ang ; eV/deg )
1255 zmatrix: Atomic forces (eV/Ang ; eV/deg )
1381 zmatrix: Atomic forces (eV/Ang ; eV/deg )
1507 zmatrix: Atomic forces (eV/Ang ; eV/deg )
1634 zmatrix: Atomic forces (eV/Ang ; eV/deg )
[all …]
|
| /dports/science/colt/colt/src/cern/colt/matrix/impl/ |
| H A D | QRTest.java | 22 DoubleMatrix2D xmatrix,ymatrix,zmatrix; in main() local
57 zmatrix = myAlgebra.solve(xmatrix,ymatrix); in main()
60 System.err.println(zmatrix); in main()
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_opt/ |
| H A D | h2o_opt.nw | 6 zmatrix
19 zmatrix
32 zmatrix
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_opt/ |
| H A D | h2o_opt.nw | 6 zmatrix
19 zmatrix
32 zmatrix
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_opt_simint/ |
| H A D | h2o_opt_simint.nw | 7 zmatrix
20 zmatrix
33 zmatrix
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_opt_simint/ |
| H A D | h2o_opt_simint.nw | 7 zmatrix
20 zmatrix
33 zmatrix
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_bsse_d3/ |
| H A D | dft_bsse_d3.nw | 8 zmatrix
31 zmatrix
54 zmatrix
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_bsse_d3/ |
| H A D | dft_bsse_d3.nw | 8 zmatrix
31 zmatrix
54 zmatrix
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/sadbig/ |
| H A D | sadbig.nw | 44 zmatrix
83 zmatrix
106 zmatrix
136 zmatrix
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/sadbig/ |
| H A D | sadbig.nw | 44 zmatrix
83 zmatrix
106 zmatrix
136 zmatrix
|
| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | zm_fire_optim.F | 49 use zmatrix, only : VaryZmat, Zmat
50 use zmatrix, only : CartesianForce_to_ZmatForce
51 use zmatrix, only : ZmatForce,ZmatForceVar
52 use zmatrix, only : iZmattoVars,ZmatType
53 use zmatrix, only : Zmat_to_Cartesian
54 use zmatrix, only : coeffA, coeffB, iNextDept
|
| H A D | zm_broyden_optim.F | 47 use zmatrix, only : VaryZmat, Zmat
48 use zmatrix, only : CartesianForce_to_ZmatForce
49 use zmatrix, only : ZmatForce,ZmatForceVar
50 use zmatrix, only : iZmattoVars,ZmatType
51 use zmatrix, only : Zmat_to_Cartesian
52 use zmatrix, only : coeffA, coeffB, iNextDept
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_bsse/ |
| H A D | README | 7 the autoz function would be used to regenerate a zmatrix.
21 zmatrix generated. Bq centers by their nature should not be deleted, and they
26 zmatrix contains constraints. I don't see how these can be handled so that they
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_bsse/ |
| H A D | README | 7 the autoz function would be used to regenerate a zmatrix.
21 zmatrix generated. Bq centers by their nature should not be deleted, and they
26 zmatrix contains constraints. I don't see how these can be handled so that they
|