PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-11-05 05:33:50 +01:00
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more clean up

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This commit is contained in:
Pierre-Francois Loos 2020-03-11 17:55:42 +01:00
parent 63e6be3b2c
commit c8855d8aed
7 changed files with 56 additions and 108 deletions
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74
input/basis
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@ -1,53 +1,27 @@
1 15 1 10
S 9 S 3
1 6601.0000000 0.0001170 1 82.6400000 0.0020060
2 989.7000000 0.0009110 2 12.4100000 0.0153430
3 225.7000000 0.0047280 3 2.8240000 0.0755790
4 64.2900000 0.0191970 S 1
5 21.1800000 0.0630470 1 0.7977000 1.0000000
6 7.7240000 0.1632080 S 1
7 3.0030000 0.3148270 1 0.2581000 1.0000000
8 1.2120000 0.3939360 S 1
9 0.4930000 0.1969180 1 0.0898900 1.0000000
S 9 P 1
1 6601.0000000 -0.0000180 1 2.2920000 1.0000000
2 989.7000000 -0.0001420 P 1
3 225.7000000 -0.0007410 1 0.8380000 1.0000000
4 64.2900000 -0.0030200 P 1
5 21.1800000 -0.0101230 1 0.2920000 1.0000000
6 7.7240000 -0.0270940 D 1
7 3.0030000 -0.0573590 1 2.0620000 1.0000000
8 1.2120000 -0.0938950 D 1
9 0.4930000 -0.1210910 1 0.6620000 1.0000000
S 1 F 1
1 0.0951500 1.0000000 1 1.3970000 1.0000000
S 1 2 10
1 0.0479100 1.0000000
S 1
1 0.0222000 1.0000000
P 3
1 6.2500000 0.0033880
2 1.3700000 0.0193160
3 0.3672000 0.0791040
P 1
1 0.1192000 1.0000000
P 1
1 0.0447400 1.0000000
P 1
1 0.0179500 1.0000000
D 1
1 0.3440000 1.0000000
D 1
1 0.1530000 1.0000000
D 1
1 0.0680000 1.0000000
F 1
1 0.2460000 1.0000000
F 1
1 0.1292000 1.0000000
G 1
1 0.2380000 1.0000000
2 10
S 3 S 3
1 82.6400000 0.0020060 1 82.6400000 0.0020060
2 12.4100000 0.0153430 2 12.4100000 0.0153430

2
input/methods
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@ -5,7 +5,7 @@
# 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 F 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 2 2 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
Li 0. 0. 0. H 0. 0. 0.
H 0. 0. 3.017 H 0. 0. 1.399

4
input/molecule.xyz
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@ -1,4 +1,4 @@
2 2
Li 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.5965277602 H 0.0000000000 0.0000000000 0.7403189714

74
input/weight
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@ -1,53 +1,27 @@
1 15 1 10
S 9 S 3
1 6601.0000000 0.0001170 1 82.6400000 0.0020060
2 989.7000000 0.0009110 2 12.4100000 0.0153430
3 225.7000000 0.0047280 3 2.8240000 0.0755790
4 64.2900000 0.0191970 S 1
5 21.1800000 0.0630470 1 0.7977000 1.0000000
6 7.7240000 0.1632080 S 1
7 3.0030000 0.3148270 1 0.2581000 1.0000000
8 1.2120000 0.3939360 S 1
9 0.4930000 0.1969180 1 0.0898900 1.0000000
S 9 P 1
1 6601.0000000 -0.0000180 1 2.2920000 1.0000000
2 989.7000000 -0.0001420 P 1
3 225.7000000 -0.0007410 1 0.8380000 1.0000000
4 64.2900000 -0.0030200 P 1
5 21.1800000 -0.0101230 1 0.2920000 1.0000000
6 7.7240000 -0.0270940 D 1
7 3.0030000 -0.0573590 1 2.0620000 1.0000000
8 1.2120000 -0.0938950 D 1
9 0.4930000 -0.1210910 1 0.6620000 1.0000000
S 1 F 1
1 0.0951500 1.0000000 1 1.3970000 1.0000000
S 1 2 10
1 0.0479100 1.0000000
S 1
1 0.0222000 1.0000000
P 3
1 6.2500000 0.0033880
2 1.3700000 0.0193160
3 0.3672000 0.0791040
P 1
1 0.1192000 1.0000000
P 1
1 0.0447400 1.0000000
P 1
1 0.0179500 1.0000000
D 1
1 0.3440000 1.0000000
D 1
1 0.1530000 1.0000000
D 1
1 0.0680000 1.0000000
F 1
1 0.2460000 1.0000000
F 1
1 0.1292000 1.0000000
G 1
1 0.2380000 1.0000000
2 10
S 3 S 3
1 82.6400000 0.0020060 1 82.6400000 0.0020060
2 12.4100000 0.0153430 2 12.4100000 0.0153430

2
src/QuAcK/RPA.f90
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@ -104,7 +104,7 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
! 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,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
! !

2
src/QuAcK/RPAx.f90
View File

@ -103,7 +103,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
write(*,*) write(*,*)
call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, & call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,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