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filippi-claudia / champ

The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.
GNU General Public License v3.0
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nstates != MSTATES #78

Open NicoRenaud opened 4 years ago

NicoRenaud commented 4 years ago

if nstates is not set equal to MSTATES I get a SEGFAULT. The SEG FAULT seems to appear in the sampling (line number might change)

vmc.f  -> line124 metro6(l,0)
metrop_mov1_slat.f -> line 335 psie( )
hpsie.f -> line 37 determinate()
determinante.f -> line29 orbitalse()
orbitals.f -> line295 basis_fnse_vg()
basis_fnse_vg.f -> split.f line 77 ....

Nothing there depends on MSTATES or nstates so I'm puzzled

NicoRenaud commented 4 years ago

As a temporary solution I will leave nstates=MSTATES in read_data.f90

NicoRenaud commented 3 years ago

The first issue encountered with nstates with h2/qmc_1det/vmc.inp is in read_determinants in read_data'f90 where if nstates is undefined we can't read the det from the file. However nstates is defined later in read_csf or by inputcsf in set_input_data.f90.

NicoRenaud commented 3 years ago

The parser really makes it difficult to disentangle the reading of the dets and of nstates. Since we will replace the parser the best solution is to simply use MSTATE to allocate arrays until we have a better way of reading the input files. I've reverted to use MSTATES