LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 19:13:29 +01:00
Code Releases Activity

README.md

Browse Source
This commit is contained in:
Anthony Scemama 2024-02-08 08:50:14 +01:00
parent c96e7c754e
commit b5b0cdb27a
4 changed files with 7 additions and 3 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
external/ezfio vendored

@ -1 +1 @@
Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93 Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102 Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6

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