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Additional information about active orbitals and active electrons

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This commit is contained in:
Karol Kowalski 2018-10-10 20:59:21 -07:00
parent 42eaf2756d
commit 28fd8705a4
1 changed files with 12 additions and 0 deletions
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12
src/tce/tce_init.F
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@ -804,6 +804,15 @@ c defaults: q_ele_a=2 q_ele_b=2
c yaml q_ele_a & q_ele_b (number of alhpa and beta electrons)
c yaml n_electrons = q_ele_a + q_ele_b
c yaml n_orbitals = q_orb
c printing infromation about quantum system
if(nodezero) then
write(6,*)'------------------------------------'
write(6,2010) q_orb
write(6,2011) q_ele_a
write(6,2012) q_ele_b
write(6,*)'------------------------------------'
call util_flush(6)
endif
c
cQfreezeing
c corefreezing
@ -1509,6 +1518,9 @@ c ccsd_act/eomccsd_act
endif
endif
if (nodezero) call util_flush(LuOut)
2010 format(3x,' Number of active orbitals',2x,i5)
2011 format(3x,' Number of active alpha electrons',2x,i5)
2012 format(3x,' Number of active beta electrons ',2x,i5)
9200 format(3x,' Number of processors :',2x,i4)
9000 format(3x,' Calculation type : ',a)
9230 format(3x,'Perturbative correction : ',a)