PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-03 18:06:04 +02:00
Code Releases Activity

Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

Browse Source
This commit is contained in:
Anthony Scemama 2024-05-06 18:22:06 +02:00
commit fceee0dac4
3 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit beac615343f421bd6c0571a408ba389a6d5a32ac
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6

2
scripts/get_fci_tc_conv.sh
View File

@ -1,2 +1,2 @@
file=$1
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
grep "Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc

2
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -217,7 +217,7 @@ END_DOC
do while (i<mo_num)
j=i
m=1
do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
j += 1
m += 1
enddo