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Fix segfault in scf

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Yann Damour 2025-01-24 20:13:32 +01:00 committed by GitHub
parent 0c6d513bbf
commit 5a591f5240
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1 changed files with 2 additions and 1 deletions
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3
src/scf_utils/roothaan_hall_scf.irp.f
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@ -228,9 +228,10 @@ END_DOC
do while (i<mo_num) do while (i<mo_num)
j=i+1 j=i+1
m=1 m=1
do while ( (j<=mo_num).and.(fock_matrix_diag_mo(j)-fock_matrix_diag_mo(i) < 1.d-5) ) do while ( (fock_matrix_diag_mo(j)-fock_matrix_diag_mo(i) < 1.d-5) )
j += 1 j += 1
m += 1 m += 1
if (j > mo_num) exit
enddo enddo
if (m>1) then if (m>1) then
call dgemm('N','T',ao_num,ao_num,m,1.d0,mo_coef(1,i),size(mo_coef,1),mo_coef(1,i),size(mo_coef,1),0.d0,S,size(S,1)) call dgemm('N','T',ao_num,ao_num,m,1.d0,mo_coef(1,i),size(mo_coef,1),mo_coef(1,i),size(mo_coef,1),0.d0,S,size(S,1))