PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 04:13:52 +01:00
Code Releases Activity

comment use

Browse Source
This commit is contained in:
Pierre-Francois Loos 2024-11-28 09:40:14 +01:00
parent 2bdd48be2e
commit 6ff3fc2905
3 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/LR/ppLR_C.f90
View File

@ -32,8 +32,8 @@ subroutine ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
! Define the chemical potential
! eF = e(nO) + e(nO+1)
eF = 0d0
eF = e(nO) + e(nO+1)
! eF = 0d0
! Build C matrix for the singlet manifold

4
src/LR/ppLR_D.f90
View File

@ -30,8 +30,8 @@ subroutine ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
! Define the chemical potential
! eF = e(nO) + e(nO+1)
eF = 0d0
eF = e(nO) + e(nO+1)
! eF = 0d0
! Build the D matrix for the singlet manifold

2
src/RPA/phRRPA.f90
View File

@ -1,6 +1,6 @@
subroutine phRRPA(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
use cu_quack_module
! use cu_quack_module
! Perform a direct random phase approximation calculation