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| subroutine, public | geom_opt_oct_m::geom_opt_run (system, from_scratch) |
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| subroutine | geom_opt_oct_m::geom_opt_run_legacy (sys, fromscratch) |
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| subroutine | init_ (fromscratch) |
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| subroutine | end_ () |
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| subroutine | geom_opt_oct_m::calc_point (size, coords, objective, getgrad, df) |
| | Note: you might think it would be better to change the arguments with '(size)' below to '(:)'. However, if you do that, then you will (portably) get a segmentation fault. More...
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| subroutine | geom_opt_oct_m::calc_point_ng (size, coords, objective) |
| | Same as calc_point, but without the gradients. No intents here is unfortunately required because the same dummy function will be passed also to newuoa routines in opt_control, and there the interface has no intents. UPDATE: Because the newuoa routine have disappeared, probably this can be changed. More...
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| subroutine | geom_opt_oct_m::write_iter_info (geom_iter, size, energy, maxdx, maxdf, coords) |
| | Output the information after each iteration of the geometry optimization. More...
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| subroutine | geom_opt_oct_m::to_coords (gopt, coords) |
| | Transfer the data from the data structures to the work array (coords) More...
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| subroutine | geom_opt_oct_m::to_grad (gopt, grad) |
| | Transfer data from the forces to the work array for the gradients (grad) More...
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| subroutine | geom_opt_oct_m::from_coords (gopt, coords) |
| | Transfer the data from the work array (coords) to the actual data structures. More...
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| subroutine | geom_opt_oct_m::write_iter_info_ng (geom_iter, size, energy, maxdx, coords) |
| | Same as write_iter_info, but without the gradients. More...
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| subroutine | geom_opt_oct_m::symmetrize_lattice_vectors (g_opt, size, rlattice) |
| | Given a symmetric lattice vector, symmetrize another one. More...
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1.9.4