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fixed stupid bug in angle
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eginer 2022-10-27 18:38:26 +02:00
parent 41d8fa2f0e
commit 877d1e621a
1 changed files with 1 additions and 1 deletions
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src/bi_ortho_mos/overlap.irp.f
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@ -135,7 +135,7 @@ END_PROVIDER
angle_left_right(i) = dacos(arg) * 180.d0/dacos(-1.d0) angle_left_right(i) = dacos(arg) * 180.d0/dacos(-1.d0)
enddo enddo
double precision :: angle(mo_num) double precision :: angle(mo_num)
angle(1:mo_num) = dabs(angle_left_right(i)) angle(1:mo_num) = dabs(angle_left_right(1:mo_num))
max_angle_left_right = maxval(angle) max_angle_left_right = maxval(angle)
END_PROVIDER END_PROVIDER