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quack
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set Fermi energy to zero in pp

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
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4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM
F F T F
T F F F
# MP2* MP3 MP2-F12
F F F
# CCD pCCD DCD CCSD CCSD(T)
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F
F F T F F
# G0T0 evGT qsGT
F F F
# MCMP2

6
input/options
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@ -1,15 +1,15 @@
# 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:
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.00367493 3
# 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
F T F
# BSE: BSE dBSE dTDA evDyn

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 3.2
H 0. 0. 0.5

4
src/LR/linear_response_C_pp.f90
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@ -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
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/linear_response_D_pp.f90
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@ -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
eF = e(nO) + e(nO+1)
! eF = 0d0
! eF = e(nO) + e(nO+1)
eF = 0d0
! Build the D matrix for the singlet manifold