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fleur
fleur
Commit a166c40c authored by Daniel Wortmann's avatar Daniel Wortmann
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents de6e4947 1a3487a2
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cdn_mt/abcof.F90
View file @ a166c40c
......@@ -244,6 +244,24 @@ CONTAINS
bcof(:ne,lm,natom) = bcof(:ne,lm,natom) + c_2 * work_c(:ne)
END IF
IF ((atoms%l_geo(n)).AND.(PRESENT(eig))) THEN
IF (zmat%l_real) THEN
e1cof(:ne,lm,natom) = e1cof(:ne,lm,natom) + c_1 * work_r(:ne) * s2h_e(:ne)
e2cof(:ne,lm,natom) = e2cof(:ne,lm,natom) + c_2 * work_r(:ne) * s2h_e(:ne)
DO i = 1,3
aveccof(i,:ne,lm,natom) = aveccof(i,:ne,lm,natom) + c_1 * work_r(:ne) * fgp(i)
bveccof(i,:ne,lm,natom) = bveccof(i,:ne,lm,natom) + c_2 * work_r(:ne) * fgp(i)
END DO
ELSE
e1cof(:ne,lm,natom) = e1cof(:ne,lm,natom) + c_1 * work_c(:ne) * s2h_e(:ne)
e2cof(:ne,lm,natom) = e2cof(:ne,lm,natom) + c_2 * work_c(:ne) * s2h_e(:ne)
DO i = 1,3
aveccof(i,:ne,lm,natom) = aveccof(i,:ne,lm,natom) + c_1 * work_c(:ne) * fgp(i)
bveccof(i,:ne,lm,natom) = bveccof(i,:ne,lm,natom) + c_2 * work_c(:ne) * fgp(i)
END DO
END IF
ENDIF
IF (noco%l_soc.AND.sym%invs) THEN
IF (atoms%invsat(natom).EQ.1) THEN
jatom = sym%invsatnr(natom)
......
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