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moar clean up

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This commit is contained in:
Pierre-Francois Loos 2020-03-13 09:18:18 +01:00
parent fc73914faa
commit 24a6cfab90
17 changed files with 101 additions and 205 deletions
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2
examples/molecule.BF
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@ -2,4 +2,4 @@
2 7 7 0 0 2 7 7 0 0
# Znuc x y z # Znuc x y z
B 0. 0. 0. B 0. 0. 0.
F 0. 0. 2.39 F 0. 0. 2.385

2
examples/molecule.F2
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@ -2,4 +2,4 @@
2 9 9 0 0 2 9 9 0 0
# Znuc x y z # Znuc x y z
F 0. 0. 0. F 0. 0. 0.
F 0. 0. 2.622798396593 F 0. 0. 2.640

2
examples/molecule.H2
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@ -2,4 +2,4 @@
2 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 1.399 H 0. 0. 2.3

2
examples/molecule.HCl
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@ -2,4 +2,4 @@
2 9 9 0 0 2 9 9 0 0
# Znuc x y z # Znuc x y z
H 0. 0. 0. H 0. 0. 0.
Cl 0. 0. 2.37 Cl 0. 0. 2.399

2
examples/molecule.LiF
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@ -2,4 +2,4 @@
2 6 6 0 0 2 6 6 0 0
# Znuc x y z # Znuc x y z
Li 0. 0. 0. Li 0. 0. 0.
F 0. 0. 2.965 F 0. 0. 2.974

2
examples/molecule.LiH
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@ -2,4 +2,4 @@
2 2 2 0 0 2 2 2 0 0
# Znuc x y z # Znuc x y z
Li 0. 0. 0. Li 0. 0. 0.
H 0. 0. 3.017 H 0. 0. 3.018

2
examples/molecule.N2
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@ -2,4 +2,4 @@
2 7 7 0 0 2 7 7 0 0
# Znuc x y z # Znuc x y z
N 0. 0. 0. N 0. 0. 0.
N 0. 0. 2.0 N 0. 0. 2.065

108
input/basis
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@ -1,98 +1,46 @@
1 15 1 10
S 9 S 3
1 33980.0000000 0.0000910 1 82.6400000 0.0020060
2 5089.0000000 0.0007040 2 12.4100000 0.0153430
3 1157.0000000 0.0036930 3 2.8240000 0.0755790
4 326.6000000 0.0153600
5 106.1000000 0.0529290
6 38.1100000 0.1470430
7 14.7500000 0.3056310
8 6.0350000 0.3993450
9 2.5300000 0.2170510
S 9
1 33980.0000000 -0.0000190
2 5089.0000000 -0.0001510
3 1157.0000000 -0.0007850
4 326.6000000 -0.0033240
5 106.1000000 -0.0115120
6 38.1100000 -0.0341600
7 14.7500000 -0.0771730
8 6.0350000 -0.1414930
9 2.5300000 -0.1180190
S 1 S 1
1 0.7355000 1.0000000 1 0.7977000 1.0000000
S 1 S 1
1 0.2905000 1.0000000 1 0.2581000 1.0000000
S 1 S 1
1 0.1111000 1.0000000 1 0.0898900 1.0000000
P 3
1 34.5100000 0.0053780
2 7.9150000 0.0361320
3 2.3680000 0.1424930
P 1 P 1
1 0.8132000 1.0000000 1 2.2920000 1.0000000
P 1 P 1
1 0.2890000 1.0000000 1 0.8380000 1.0000000
P 1 P 1
1 0.1007000 1.0000000 1 0.2920000 1.0000000
D 1 D 1
1 1.8480000 1.0000000 1 2.0620000 1.0000000
D 1 D 1
1 0.6490000 1.0000000 1 0.6620000 1.0000000
D 1
1 0.2280000 1.0000000
F 1 F 1
1 1.4190000 1.0000000 1 1.3970000 1.0000000
F 1 2 10
1 0.4850000 1.0000000 S 3
G 1 1 82.6400000 0.0020060
1 1.0110000 1.0000000 2 12.4100000 0.0153430
2 15 3 2.8240000 0.0755790
S 9
1 61420.0000000 0.0000900
2 9199.0000000 0.0006980
3 2091.0000000 0.0036640
4 590.9000000 0.0152180
5 192.3000000 0.0524230
6 69.3200000 0.1459210
7 26.9700000 0.3052580
8 11.1000000 0.3985080
9 4.6820000 0.2169800
S 9
1 61420.0000000 -0.0000200
2 9199.0000000 -0.0001590
3 2091.0000000 -0.0008290
4 590.9000000 -0.0035080
5 192.3000000 -0.0121560
6 69.3200000 -0.0362610
7 26.9700000 -0.0829920
8 11.1000000 -0.1520900
9 4.6820000 -0.1153310
S 1 S 1
1 1.4280000 1.0000000 1 0.7977000 1.0000000
S 1 S 1
1 0.5547000 1.0000000 1 0.2581000 1.0000000
S 1 S 1
1 0.2067000 1.0000000 1 0.0898900 1.0000000
P 3
1 63.4200000 0.0060440
2 14.6600000 0.0417990
3 4.4590000 0.1611430
P 1 P 1
1 1.5310000 1.0000000 1 2.2920000 1.0000000
P 1 P 1
1 0.5302000 1.0000000 1 0.8380000 1.0000000
P 1 P 1
1 0.1750000 1.0000000 1 0.2920000 1.0000000
D 1 D 1
1 3.7750000 1.0000000 1 2.0620000 1.0000000
D 1 D 1
1 1.3000000 1.0000000 1 0.6620000 1.0000000
D 1
1 0.4440000 1.0000000
F 1 F 1
1 2.6660000 1.0000000 1 1.3970000 1.0000000
F 1
1 0.8590000 1.0000000
G 1
1 1.8460000 1.0000000

4
input/methods
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@ -1,11 +1,11 @@
# RHF UHF MOM # RHF UHF MOM
T F F T F F
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
F F F T F F
# CCD CCSD CCSD(T) ringCCD ladderCCD # CCD CCSD CCSD(T) ringCCD ladderCCD
F F F F F F F F F F
# CIS RPA RPAx ppRPA ADC # CIS RPA RPAx ppRPA ADC
F F F F F T T T F F
# GF2 GF3 # GF2 GF3
F F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW

6
input/molecule
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
2 7 7 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
C 0. 0. 0. H 0. 0. 0.
O 0. 0. 2.134 H 0. 0. 2.3

4
input/molecule.xyz
View File

@ -1,4 +1,4 @@
2 2
C 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 1.1292642494 H 0.0000000000 0.0000000000 1.2171076727

2
input/options
View File

@ -7,7 +7,7 @@
# CIS/TDHF/BSE: singlet triplet # CIS/TDHF/BSE: singlet triplet
T T T T
# GF: maxSCF thresh DIIS n_diis renormalization # GF: maxSCF thresh DIIS n_diis renormalization
1 0.00001 T 5 3 256 0.00001 T 5 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
256 0.00001 T 5 F F T F F F F 0.000 256 0.00001 T 5 F F T F F F F 0.000
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS

108
input/weight
View File

@ -1,98 +1,46 @@
1 15 1 10
S 9 S 3
1 33980.0000000 0.0000910 1 82.6400000 0.0020060
2 5089.0000000 0.0007040 2 12.4100000 0.0153430
3 1157.0000000 0.0036930 3 2.8240000 0.0755790
4 326.6000000 0.0153600
5 106.1000000 0.0529290
6 38.1100000 0.1470430
7 14.7500000 0.3056310
8 6.0350000 0.3993450
9 2.5300000 0.2170510
S 9
1 33980.0000000 -0.0000190
2 5089.0000000 -0.0001510
3 1157.0000000 -0.0007850
4 326.6000000 -0.0033240
5 106.1000000 -0.0115120
6 38.1100000 -0.0341600
7 14.7500000 -0.0771730
8 6.0350000 -0.1414930
9 2.5300000 -0.1180190
S 1 S 1
1 0.7355000 1.0000000 1 0.7977000 1.0000000
S 1 S 1
1 0.2905000 1.0000000 1 0.2581000 1.0000000
S 1 S 1
1 0.1111000 1.0000000 1 0.0898900 1.0000000
P 3
1 34.5100000 0.0053780
2 7.9150000 0.0361320
3 2.3680000 0.1424930
P 1 P 1
1 0.8132000 1.0000000 1 2.2920000 1.0000000
P 1 P 1
1 0.2890000 1.0000000 1 0.8380000 1.0000000
P 1 P 1
1 0.1007000 1.0000000 1 0.2920000 1.0000000
D 1 D 1
1 1.8480000 1.0000000 1 2.0620000 1.0000000
D 1 D 1
1 0.6490000 1.0000000 1 0.6620000 1.0000000
D 1
1 0.2280000 1.0000000
F 1 F 1
1 1.4190000 1.0000000 1 1.3970000 1.0000000
F 1 2 10
1 0.4850000 1.0000000 S 3
G 1 1 82.6400000 0.0020060
1 1.0110000 1.0000000 2 12.4100000 0.0153430
2 15 3 2.8240000 0.0755790
S 9
1 61420.0000000 0.0000900
2 9199.0000000 0.0006980
3 2091.0000000 0.0036640
4 590.9000000 0.0152180
5 192.3000000 0.0524230
6 69.3200000 0.1459210
7 26.9700000 0.3052580
8 11.1000000 0.3985080
9 4.6820000 0.2169800
S 9
1 61420.0000000 -0.0000200
2 9199.0000000 -0.0001590
3 2091.0000000 -0.0008290
4 590.9000000 -0.0035080
5 192.3000000 -0.0121560
6 69.3200000 -0.0362610
7 26.9700000 -0.0829920
8 11.1000000 -0.1520900
9 4.6820000 -0.1153310
S 1 S 1
1 1.4280000 1.0000000 1 0.7977000 1.0000000
S 1 S 1
1 0.5547000 1.0000000 1 0.2581000 1.0000000
S 1 S 1
1 0.2067000 1.0000000 1 0.0898900 1.0000000
P 3
1 63.4200000 0.0060440
2 14.6600000 0.0417990
3 4.4590000 0.1611430
P 1 P 1
1 1.5310000 1.0000000 1 2.2920000 1.0000000
P 1 P 1
1 0.5302000 1.0000000 1 0.8380000 1.0000000
P 1 P 1
1 0.1750000 1.0000000 1 0.2920000 1.0000000
D 1 D 1
1 3.7750000 1.0000000 1 2.0620000 1.0000000
D 1 D 1
1 1.3000000 1.0000000 1 0.6620000 1.0000000
D 1
1 0.4440000 1.0000000
F 1 F 1
1 2.6660000 1.0000000 1 1.3970000 1.0000000
F 1
1 0.8590000 1.0000000
G 1
1 1.8460000 1.0000000

6
scan_H2.sh
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@ -2,9 +2,9 @@
MOL="H2" MOL="H2"
BASIS="cc-pvqz" BASIS="cc-pvqz"
R_START=1.397 R_START=1.0
R_END=1.400 R_END=2.4
DR=0.001 DR=0.1
for R in $(seq $R_START $DR $R_END) for R in $(seq $R_START $DR $R_END)
do do

4
scan_LiH.sh
View File

@ -2,8 +2,8 @@
MOL="LiH" MOL="LiH"
BASIS="cc-pvqz" BASIS="cc-pvqz"
R_START=3.013 R_START=3.016
R_END=3.013 R_END=3.018
DR=0.001 DR=0.001
for R in $(seq $R_START $DR $R_END) for R in $(seq $R_START $DR $R_END)

6
src/QuAcK/Bethe_Salpeter.f90
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@ -39,9 +39,9 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
ispin = 1 ispin = 1
EcBSE(ispin) = 0d0 EcBSE(ispin) = 0d0
! call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))

44
src/QuAcK/RPA.f90
View File

@ -96,33 +96,33 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
! Compute the correlation energy via the adiabatic connection ! Compute the correlation energy via the adiabatic connection
! Switch off ACFDT for RPA as the trace formula is equivalent ! Switch off ACFDT for RPA as the trace formula is equivalent
! if(doACFDT) then if(doACFDT) then
! write(*,*) '------------------------------------------------------' write(*,*) '------------------------------------------------------'
! write(*,*) 'Adiabatic connection version of RPA correlation energy' write(*,*) 'Adiabatic connection version of RPA correlation energy'
! write(*,*) '------------------------------------------------------' write(*,*) '------------------------------------------------------'
! write(*,*) write(*,*)
! call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
! nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC) nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
! if(exchange_kernel) then if(exchange_kernel) then
!
! EcAC(1) = 0.5d0*EcAC(1) EcAC(1) = 0.5d0*EcAC(1)
! EcAC(2) = 1.5d0*EcAC(1) EcAC(2) = 1.5d0*EcAC(1)
!
! end if end if
! write(*,*) write(*,*)
! write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1)
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2)
! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2)
! write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
! write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
! write(*,*) write(*,*)
! end if end if
end subroutine RPA end subroutine RPA