PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 15:12:19 +02:00
Code Releases Activity

Merge branch 'master' into dev-stable

Browse Source
This commit is contained in:
Anthony Scemama 2024-02-08 08:51:45 +01:00
commit 56b57eb2e1
2 changed files with 5 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
README.md
View File

@ -1,3 +1,7 @@
**Important**: The Intel ifx compiler is not able to produce correct
executables for Quantum Package. Please use ifort as long as you can, and
consider switching to gfortran in the long term.
# Quantum Package 2.2 # Quantum Package 2.2
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" ---> <!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->

2
src/ao_one_e_ints/spread_dipole_ao.irp.f
View File

@ -224,7 +224,7 @@
subroutine overlap_bourrin_spread(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) subroutine overlap_bourrin_spread(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx)
BEGIN_DOC BEGIN_DOC
! Computes the following integral : ! Computes the following integral :
! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ] ! int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x^2 ]
! needed for the dipole and those things ! needed for the dipole and those things
END_DOC END_DOC
implicit none implicit none