LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-06 22:24:03 +01:00
Code Releases Activity

set Fermi energy to zero in pp

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-12-13 11:40:16 +01:00
parent 1de6de072e
commit 1dfee1e9fa
5 changed files with 10 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
input/methods
View File

@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F F T F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F F F T F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

6
input/options
View File

@ -1,15 +1,15 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.0000001 T 5 1 1 F F 1024 0.00001 T 5 1 1 F F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.00367493 3 256 0.00001 T 5 T 0.00367493 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.00 F F F F F 256 0.00001 T 15 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F T F F T F
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn

2
mol/h2.xyz
View File

@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 3.2 H 0. 0. 0.5

4
src/LR/linear_response_C_pp.f90
View File

@ -25,8 +25,8 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,C_pp
! Define the chemical potential ! Define the chemical potential
eF = e(nO) + e(nO+1) ! eF = e(nO) + e(nO+1)
! eF = 0d0 eF = 0d0
! Build C matrix for the singlet manifold ! Build C matrix for the singlet manifold

4
src/LR/linear_response_D_pp.f90
View File

@ -25,8 +25,8 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,lambda,e,ERI,D_pp
! Define the chemical potential ! Define the chemical potential
eF = e(nO) + e(nO+1) ! eF = e(nO) + e(nO+1)
! eF = 0d0 eF = 0d0
! Build the D matrix for the singlet manifold ! Build the D matrix for the singlet manifold