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minor modif in non-sym Dav

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This commit is contained in:
AbdAmmar 2023-06-21 10:44:37 +02:00
parent 86b4845412
commit 466741259e
3 changed files with 3 additions and 3 deletions
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2
src/dav_general_mat/dav_diag_dressed_ext_rout_nonsym_B1space.irp.f
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@ -343,7 +343,7 @@ subroutine davidson_general_diag_dressed_ext_rout_nonsym_b1space(u_in, H_jj, Dre
if(lambda_tmp .lt. 0.7d0) then if(lambda_tmp .lt. 0.7d0) then
print *, ' very small overlap ...', l, i_omax(l) print *, ' very small overlap ...', l, i_omax(l)
print *, ' max overlap = ', lambda_tmp print *, ' max overlap = ', lambda_tmp
stop !stop
endif endif
if(i_omax(l) .ne. l) then if(i_omax(l) .ne. l) then

2
src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f
View File

@ -342,7 +342,7 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
if(lambda_tmp .lt. 0.7d0) then if(lambda_tmp .lt. 0.7d0) then
print *, ' very small overlap ...', l, i_omax(l) print *, ' very small overlap ...', l, i_omax(l)
print *, ' max overlap = ', lambda_tmp print *, ' max overlap = ', lambda_tmp
stop !stop
endif endif
if(i_omax(l) .ne. l) then if(i_omax(l) .ne. l) then

2
src/tc_bi_ortho/dav_h_tc_s2.irp.f
View File

@ -425,7 +425,7 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N
if(lambda_tmp .lt. 0.7d0) then if(lambda_tmp .lt. 0.7d0) then
print *, ' very small overlap ...', l, i_omax(l) print *, ' very small overlap ...', l, i_omax(l)
print *, ' max overlap = ', lambda_tmp print *, ' max overlap = ', lambda_tmp
stop !stop
endif endif
if(i_omax(l) .ne. l) then if(i_omax(l) .ne. l) then