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more information printed in case of error

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This commit is contained in:
Kevin Gasperich 2020-04-03 10:24:06 -05:00
parent b2a928f022
commit cea311077c
1 changed files with 7 additions and 1 deletions
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8
src/determinants/slater_rules.irp.f
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@ -2456,6 +2456,9 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
kp1 = (exc(1,2,1)-1)/mo_num_per_kpt+1 kp1 = (exc(1,2,1)-1)/mo_num_per_kpt+1
if(kp1.ne.kh2) then if(kp1.ne.kh2) then
print*,'problem with hij kpts: ',irp_here print*,'problem with hij kpts: ',irp_here
print*,is_allowed
print*,exc(1,1,1),exc(1,1,2),exc(1,2,1),exc(1,2,2)
print*,ih1,kh1,ih2,kh2,ip1,kp1
stop -4 stop -4
endif endif
hij = phase * big_array_exchange_integrals_kpts(ih1,kh1,ih2,ip1,kp1) hij = phase * big_array_exchange_integrals_kpts(ih1,kh1,ih2,ip1,kp1)
@ -2469,7 +2472,10 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
kp2 = (exc(1,2,2)-1)/mo_num_per_kpt+1 kp2 = (exc(1,2,2)-1)/mo_num_per_kpt+1
if(kp2.ne.kh1) then if(kp2.ne.kh1) then
print*,'problem with hij kpts: ',irp_here print*,'problem with hij kpts: ',irp_here
stop -4 print*,is_allowed
print*,exc(1,1,1),exc(1,1,2),exc(1,2,1),exc(1,2,2)
print*,ip1,kp1,ip2,kp2,ih1,kh1
stop -5
endif endif
hij = phase * big_array_exchange_integrals_kpts(ip1,kp1,ih1,ip2,kp2) hij = phase * big_array_exchange_integrals_kpts(ip1,kp1,ih1,ip2,kp2)
!hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2)) !hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))