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Fix initialization for GRB ATOM with n=0 (#1216)

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* xTB pairpotential (A. Hehn)

* Adjust regtest

* Adjust regtests

* ATOM GRB code: Initialize variable for n=0 case
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Juerg Hutter 2020-12-11 11:12:57 +01:00 • committed by GitHub
parent 8458bfe169
commit 8c64c6ea2a
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src/atom_grb.F
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@ -422,11 +422,11 @@ CONTAINS
! generate polarization sets
maxl = atom%state%maxl_occ
CALL section_vals_val_get(grb_section, "NUM_GTO_POLARIZATION", i_val=num_gto)
num_pol = num_gto
IF (num_gto > 0) THEN
IF (iw > 0) THEN
WRITE (iw, '(/,A)') " Polarization basis set "
END IF
num_pol = num_gto
ALLOCATE (pbasis(num_gto, num_gto, 0:7), alp(num_gto))
pbasis = 0.0_dp
! optimize exponents