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ifx fix

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edoapra 2022-12-09 21:18:01 -08:00
parent 5a420b151d
commit 14e04e83c6
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GPG key ID: 48E12DA1EDE9E1B0
1 changed files with 7 additions and 16 deletions
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23
src/task/task_bsse.F
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@ -979,15 +979,12 @@ c-----------------------------------------------------------------------
bsse_error = 0.0d0
i = 1
do j = 1, nmon,2
do j = 1, nmon
m_error(j) = mon_energy(i) - mon_energy(i+1)
m_error(j) = mon_energy(j) - mon_energy(j+1)
bsse_error = bsse_error + m_error(j)
i= i + 2
enddo
enddo
final_spr_energy = spr_energy + bsse_error
c
@ -1270,11 +1267,8 @@ c-----------------------------------------------------------------------
bsse_error = 0.0d0
i = 1
do j = 1, nmon
bsse_error = bsse_error + mon_energy(i) - mon_energy(i+1)
i= i + 2
do j = 1, nmon,2
bsse_error = bsse_error + mon_energy(j) - mon_energy(j+1)
enddo
c
@ -1605,13 +1599,10 @@ c
c
bsse_error = 0.0d0
i = 1
do j = 1, nmon,22
do j = 1, nmon
m_error(j) = mon_energy(i) - mon_energy(i+1)
m_error(j) = mon_energy(j) - mon_energy(j+1)
bsse_error = bsse_error + m_error(j)
i= i + 2
enddo
c