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GW fixed

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This commit is contained in:
Pierre-Francois Loos 2019-03-17 12:33:09 +01:00
parent 154b395af2
commit 45bdb1354b
5 changed files with 26 additions and 45 deletions
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29
input/basis
View File

@ -1,20 +1,9 @@
1 5 1 3
S 6 1.00 S 3 1.00
1264.5857000 0.0019448 38.3600000 0.0238090
189.9368100 0.0148351 5.7700000 0.1548910
43.1590890 0.0720906 1.2400000 0.4699870
12.0986630 0.2371542 S 1 1.00
3.8063232 0.4691987 0.2976000 1.0000000
1.2728903 0.3565202 P 1 1.00
S 3 1.00 1.2750000 1.0000000
3.1964631 -0.1126487
0.7478133 -0.2295064
0.2199663 1.1869167
S 1 1.00
0.0823099 1.0000000
P 3 1.00
3.1964631 0.0559802
0.7478133 0.2615506
0.2199663 0.7939723
P 1 1.00
0.0823099 1.0000000

4
input/methods
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@ -1,7 +1,7 @@
# HF MOM # HF MOM
T F T F
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
T T F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
F F F F F F
# CIS TDHF ADC # CIS TDHF ADC
@ -9,6 +9,6 @@
# GF2 GF3 # GF2 GF3
F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
F F F T F F
# MCMP2 # MCMP2
F F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEl nCore nRyd # nAt nEl nCore nRyd
1 4 0 0 1 2 0 0
# Znuc x y z # Znuc x y z
Be 0.0 0.0 0.0 He 0.0 0.0 0.0

29
input/weight
View File

@ -1,20 +1,9 @@
1 5 1 3
S 6 1.00 S 3 1.00
1264.5857000 0.0019448 38.3600000 0.0238090
189.9368100 0.0148351 5.7700000 0.1548910
43.1590890 0.0720906 1.2400000 0.4699870
12.0986630 0.2371542 S 1 1.00
3.8063232 0.4691987 0.2976000 1.0000000
1.2728903 0.3565202 P 1 1.00
S 3 1.00 1.2750000 1.0000000
3.1964631 -0.1126487
0.7478133 -0.2295064
0.2199663 1.1869167
S 1 1.00
0.0823099 1.0000000
P 3 1.00
3.1964631 0.0559802
0.7478133 0.2615506
0.2199663 0.7939723
P 1 1.00
0.0823099 1.0000000

5
src/MCQC/MCQC.f90
View File

@ -116,6 +116,8 @@ program MCQC
! nR = number of Rydberg orbitals ! nR = number of Rydberg orbitals
! nBas = number of basis functions (see below) ! nBas = number of basis functions (see below)
! = nO + nV ! = nO + nV
! nS = number of single excitation
! = nO*nV
call read_molecule(nNuc,nEl,nO,nC,nR) call read_molecule(nNuc,nEl,nO,nC,nR)
allocate(ZNuc(nNuc),rNuc(nNuc,3)) allocate(ZNuc(nNuc),rNuc(nNuc,3))
@ -132,6 +134,7 @@ program MCQC
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell) call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell)
nS = nO*nV
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Read auxiliary basis set information ! Read auxiliary basis set information
@ -382,7 +385,7 @@ program MCQC
eG0W0(:) = eHF(:) eG0W0(:) = eHF(:)
if(doG0W0) then if(doG0W0) then
call cpu_time(start_G0W0) call cpu_time(start_G0W0)
call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, & call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,PHF,ERI_AO_basis,ERI_MO_basis,cHF,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,PHF,ERI_AO_basis,ERI_MO_basis,cHF,eHF,eG0W0)