| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
| H A D | tce_property.F | 120 external sym_abelian_axis
462 irrep_d=sym_abelian_axis(geom,axis)
510 irrep_a=sym_abelian_axis(geom,axisA)
511 irrep_b=sym_abelian_axis(geom,axisB)
552 irrep_a=sym_abelian_axis(geom,axisA)
553 irrep_b=sym_abelian_axis(geom,axisB)
610 irrep_d=sym_abelian_axis(geom,axis)
662 irrep_a=sym_abelian_axis(geom,axisA)
663 irrep_b=sym_abelian_axis(geom,axisB)
880 irrep_d=sym_abelian_axis(geom,axis)
[all …]
|
| H A D | sym_abelian_axis.F | 1 integer function sym_abelian_axis(geom,axis) function
50 sym_abelian_axis = -1
56 sym_abelian_axis = air(axis,ind)
64 sym_abelian_axis = -1
|
| H A D | tce_mod1.F | 29 integer sym_abelian_axis ! Move this to "sym.fh" local
30 external sym_abelian_axis
34 irrep_d = sym_abelian_axis(geom,axis)
131 integer sym_abelian_axis ! Move this to "sym.fh" local
132 external sym_abelian_axis
136 irrep_d = sym_abelian_axis(geom,axis+3)
234 integer sym_abelian_axis ! Move this to "sym.fh" local
235 external sym_abelian_axis
239 irrep_d = sym_abelian_axis(geom,axis+9)
338 external sym_abelian_axis
[all …]
|
| H A D | tce_multipole_create.F | 51 integer sym_abelian_axis ! Move this and the following to "sym.fh"
52 external sym_abelian_axis
77 irrep_d=sym_abelian_axis(geom,axis)
|
| H A D | ccsd_qr_beta.F | 35 integer sym_abelian_axis
36 external sym_abelian_axis
59 irrep_d=sym_abelian_axis(geom,axis)
170 integer sym_abelian_axis
171 external sym_abelian_axis
418 integer sym_abelian_axis
419 external sym_abelian_axis
680 integer sym_abelian_axis
681 external sym_abelian_axis
955 integer sym_abelian_axis
[all …]
|
| H A D | tce_mod1_new.F | 38 integer sym_abelian_axis ! Move this to "sym.fh"
39 external sym_abelian_axis
94 irrep_d = sym_abelian_axis(geom,axis)
|
| H A D | ccsd_lr_alpha.F | 32 integer sym_abelian_axis local
33 external sym_abelian_axis
56 irrep_d=sym_abelian_axis(geom,axis)
180 integer sym_abelian_axis local
181 external sym_abelian_axis
354 integer sym_abelian_axis local
355 external sym_abelian_axis
396 irrep_a=sym_abelian_axis(geom,axisA)
397 irrep_b=sym_abelian_axis(geom,axisB)
776 irrep_d=sym_abelian_axis(geom,axis)
|
| H A D | ccsd_imaginary.F | 32 integer sym_abelian_axis local
34 external sym_abelian_axis
288 integer sym_abelian_axis local
289 external sym_abelian_axis
496 integer sym_abelian_axis local
497 external sym_abelian_axis
713 integer sym_abelian_axis local
893 integer sym_abelian_axis local
1067 integer sym_abelian_axis local
1256 integer sym_abelian_axis local
[all …]
|
| H A D | ccsd_lambda.F | 335 integer sym_abelian_axis
336 external sym_abelian_axis
343 irrep_d=sym_abelian_axis(geom,axis)
368 irrep_d=sym_abelian_axis(geom,axis+3)
393 irrep_d=sym_abelian_axis(geom,axis+9)
|
| H A D | tce_energy.F | 344 external sym_abelian_axis
1036 irrep_d=sym_abelian_axis(geom,axis)
1077 irrep_d=sym_abelian_axis(geom,axis)
2257 irrep_x=sym_abelian_axis(geom,axis)
2293 irrep_y=sym_abelian_axis(geom,axis)
2432 irrep_x=sym_abelian_axis(geom,axis)
2468 irrep_y=sym_abelian_axis(geom,axis)
2529 irrep_x=sym_abelian_axis(geom,axis)
4814 irrep_a=sym_abelian_axis(geom,axisA)
4816 irrep_b=sym_abelian_axis(geom,axisB)
[all …]
|
| H A D | GNUmakefile | 15 sym_abelian_axis.o tce_mod1_new.o tce_mod1_offset_new.o \
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
| H A D | tce_property.F | 120 external sym_abelian_axis
462 irrep_d=sym_abelian_axis(geom,axis)
510 irrep_a=sym_abelian_axis(geom,axisA)
511 irrep_b=sym_abelian_axis(geom,axisB)
552 irrep_a=sym_abelian_axis(geom,axisA)
553 irrep_b=sym_abelian_axis(geom,axisB)
610 irrep_d=sym_abelian_axis(geom,axis)
662 irrep_a=sym_abelian_axis(geom,axisA)
663 irrep_b=sym_abelian_axis(geom,axisB)
880 irrep_d=sym_abelian_axis(geom,axis)
[all …]
|
| H A D | sym_abelian_axis.F | 1 integer function sym_abelian_axis(geom,axis) function
50 sym_abelian_axis = -1
56 sym_abelian_axis = air(axis,ind)
64 sym_abelian_axis = -1
|
| H A D | tce_mod1.F | 29 integer sym_abelian_axis ! Move this to "sym.fh" local
30 external sym_abelian_axis
34 irrep_d = sym_abelian_axis(geom,axis)
131 integer sym_abelian_axis ! Move this to "sym.fh" local
132 external sym_abelian_axis
136 irrep_d = sym_abelian_axis(geom,axis+3)
234 integer sym_abelian_axis ! Move this to "sym.fh" local
235 external sym_abelian_axis
239 irrep_d = sym_abelian_axis(geom,axis+9)
338 external sym_abelian_axis
[all …]
|
| H A D | tce_multipole_create.F | 51 integer sym_abelian_axis ! Move this and the following to "sym.fh"
52 external sym_abelian_axis
77 irrep_d=sym_abelian_axis(geom,axis)
|
| H A D | ccsd_qr_beta.F | 35 integer sym_abelian_axis
36 external sym_abelian_axis
59 irrep_d=sym_abelian_axis(geom,axis)
170 integer sym_abelian_axis
171 external sym_abelian_axis
418 integer sym_abelian_axis
419 external sym_abelian_axis
680 integer sym_abelian_axis
681 external sym_abelian_axis
955 integer sym_abelian_axis
[all …]
|
| H A D | tce_mod1_new.F | 38 integer sym_abelian_axis ! Move this to "sym.fh"
39 external sym_abelian_axis
94 irrep_d = sym_abelian_axis(geom,axis)
|
| H A D | ccsd_lr_alpha.F | 32 integer sym_abelian_axis
33 external sym_abelian_axis
56 irrep_d=sym_abelian_axis(geom,axis)
180 integer sym_abelian_axis
181 external sym_abelian_axis
354 integer sym_abelian_axis
355 external sym_abelian_axis
396 irrep_a=sym_abelian_axis(geom,axisA)
397 irrep_b=sym_abelian_axis(geom,axisB)
776 irrep_d=sym_abelian_axis(geom,axis)
|
| H A D | ccsd_imaginary.F | 32 integer sym_abelian_axis
34 external sym_abelian_axis
288 integer sym_abelian_axis
289 external sym_abelian_axis
496 integer sym_abelian_axis
497 external sym_abelian_axis
713 integer sym_abelian_axis
893 integer sym_abelian_axis
1067 integer sym_abelian_axis
1256 integer sym_abelian_axis
[all …]
|
| H A D | ccsd_lambda.F | 335 integer sym_abelian_axis
336 external sym_abelian_axis
343 irrep_d=sym_abelian_axis(geom,axis)
368 irrep_d=sym_abelian_axis(geom,axis+3)
393 irrep_d=sym_abelian_axis(geom,axis+9)
|
| H A D | tce_energy.F | 344 external sym_abelian_axis
1036 irrep_d=sym_abelian_axis(geom,axis)
1077 irrep_d=sym_abelian_axis(geom,axis)
2257 irrep_x=sym_abelian_axis(geom,axis)
2293 irrep_y=sym_abelian_axis(geom,axis)
2432 irrep_x=sym_abelian_axis(geom,axis)
2468 irrep_y=sym_abelian_axis(geom,axis)
2529 irrep_x=sym_abelian_axis(geom,axis)
4814 irrep_a=sym_abelian_axis(geom,axisA)
4816 irrep_b=sym_abelian_axis(geom,axisB)
[all …]
|
| H A D | GNUmakefile | 15 sym_abelian_axis.o tce_mod1_new.o tce_mod1_offset_new.o \
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/include/ |
| H A D | tce_ints.fh | 42 c Conventions (matches sym_abelian_axis.F)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/include/ |
| H A D | tce_ints.fh | 42 c Conventions (matches sym_abelian_axis.F)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/ |
| H A D | tce_gradient.F | 236 integer sym_abelian_axis ! Move this and the following to "sym.fh"
237 external sym_abelian_axis
|