PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
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This commit is contained in:
Pierre-Francois Loos 2020-04-13 22:56:49 +02:00
parent 57003acb75
commit 8433bf9281
7 changed files with 32 additions and 78 deletions
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45
input/basis
View File

@ -1,39 +1,16 @@
1 10
S 8
1 24350.0000000 0.0005020
2 3650.0000000 0.0038810
3 829.6000000 0.0199970
4 234.0000000 0.0784180
5 75.6100000 0.2296760
6 26.7300000 0.4327220
7 9.9270000 0.3506420
8 1.1020000 -0.0076450
S 8
1 24350.0000000 -0.0001180
2 3650.0000000 -0.0009150
3 829.6000000 -0.0047370
4 234.0000000 -0.0192330
5 75.6100000 -0.0603690
6 26.7300000 -0.1425080
7 9.9270000 -0.1777100
8 1.1020000 0.6058360
1 6
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 1
1 2.8360000 1.0000000
1 0.6669000 1.0000000
S 1
1 0.3782000 1.0000000
P 3
1 54.7000000 0.0171510
2 12.4300000 0.1076560
3 3.6790000 0.3216810
1 0.2089000 1.0000000
P 1
1 1.1430000 1.0000000
1 3.0440000 1.0000000
P 1
1 0.3300000 1.0000000
1 0.7580000 1.0000000
D 1
1 4.0140000 1.0000000
D 1
1 1.0960000 1.0000000
F 1
1 2.5440000 1.0000000
1 1.9650000 1.0000000

4
input/methods
View File

@ -11,8 +11,8 @@
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0 evGW qsGW
F F F
# G0T0 evGT qsGT
T F F
# G0T0 evGT qsGT
F F F
# MCMP2
F

4
input/molecule
View File

@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 5 5 0 0
1 1 1 0 0
# Znuc x y z
Ne 0.0 0.0 0.0
He 0.0 0.0 0.0

2
input/molecule.xyz
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@ -1,3 +1,3 @@
1
Ne 0.0000000000 0.0000000000 0.0000000000
He 0.0000000000 0.0000000000 0.0000000000

2
input/options
View File

@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin renorm
256 0.00001 T 5 T 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
256 0.00001 T 5 F F F F F F T 0.000
256 0.00001 T 5 F F T F F F T 0.000
# ACFDT: AC Kx XBS
T F T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

45
input/weight
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@ -1,39 +1,16 @@
1 10
S 8
1 24350.0000000 0.0005020
2 3650.0000000 0.0038810
3 829.6000000 0.0199970
4 234.0000000 0.0784180
5 75.6100000 0.2296760
6 26.7300000 0.4327220
7 9.9270000 0.3506420
8 1.1020000 -0.0076450
S 8
1 24350.0000000 -0.0001180
2 3650.0000000 -0.0009150
3 829.6000000 -0.0047370
4 234.0000000 -0.0192330
5 75.6100000 -0.0603690
6 26.7300000 -0.1425080
7 9.9270000 -0.1777100
8 1.1020000 0.6058360
1 6
S 4
1 234.0000000 0.0025870
2 35.1600000 0.0195330
3 7.9890000 0.0909980
4 2.2120000 0.2720500
S 1
1 2.8360000 1.0000000
1 0.6669000 1.0000000
S 1
1 0.3782000 1.0000000
P 3
1 54.7000000 0.0171510
2 12.4300000 0.1076560
3 3.6790000 0.3216810
1 0.2089000 1.0000000
P 1
1 1.1430000 1.0000000
1 3.0440000 1.0000000
P 1
1 0.3300000 1.0000000
1 0.7580000 1.0000000
D 1
1 4.0140000 1.0000000
D 1
1 1.0960000 1.0000000
F 1
1 2.5440000 1.0000000
1 1.9650000 1.0000000

8
src/QuAcK/G0T0.f90
View File

@ -197,10 +197,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (triplet) =',EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy =',EcRPA(1) + EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy (singlet) =',EcRPA(1)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy (triplet) =',EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2)
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)