LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

remove non standard characters
Some checks failed
continuous-integration/drone/push Build is failing
Details

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-10-30 11:43:03 +01:00
parent 280940dd11
commit 8ceb5734aa
2 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/fci_tc_bi/scripts_fci_tc/h2o.sh
View File

@ -23,10 +23,10 @@ cd $StartDir
############################################################################ ############################################################################
#### EXAMPLE OF SCRIPT TO RUN A CIPSI CALCULATION ON 5 STATES ON THE Ne^+ CATION #### EXAMPLE OF SCRIPT TO RUN A CIPSI CALCULATION ON 5 STATES ON THE Ne^+ CATION
#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS #### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS
#### ALL STATES WILL HAVE THE SAME SPIN SIMETRY : A DOUBLET #### ALL STATES WILL HAVE THE SAME SPIN SIMETRY : A DOUBLET
####### YOU PUT THE PATH TO YOUR ####### YOU PUT THE PATH TO YOUR
QP_ROOT=/home_lct/eginer/programs/qp2 QP_ROOT=/home_lct/eginer/programs/qp2
source ${QP_ROOT}/quantum_package.rc source ${QP_ROOT}/quantum_package.rc
####### YOU LOAD SOME LIBRARIES ####### YOU LOAD SOME LIBRARIES

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

@ -325,7 +325,7 @@ end
subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! <key_j | H_tilde | key_i> for triple excitation ! <key_j | H_tilde | key_i> for triple excitation
!! !!
!! WARNING !! !! WARNING !!
! !