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spinorbital G0T0 OK

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This commit is contained in:
Pierre-Francois Loos 2020-03-24 14:55:22 +01:00
parent 5ef788cbc9
commit 08a4d4e4e9
7 changed files with 102 additions and 56 deletions
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2
examples/molecule.LiH
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@ -2,4 +2,4 @@
2 2 2 0 0
# Znuc x y z
Li 0. 0. 0.
H 0. 0. 3.051018991463
H 0. 0. 3.099

65
input/basis
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@ -1,30 +1,49 @@
1 6
1 9
S 8
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 0.4869000 1.0000000
1 0.0280500 1.0000000
S 1
1 0.0086400 1.0000000
P 3
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 0.4317000 1.0000000
1 0.0240300 1.0000000
P 1
1 0.0057900 1.0000000
D 1
1 2.2020000 1.0000000
1 0.1239000 1.0000000
D 1
1 0.0725000 1.0000000
2 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

10
input/methods
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@ -2,15 +2,17 @@
T F F
# MP2 MP3 MP2-F12
T F F
# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
F F F F F F T
# CCD CCSD CCSD(T)
F F F
# drCCD rCCD lCCD pCCD
F F F F
# CIS RPA RPAx ppRPA ADC
F F F F F
# G0F2 evGF2 G0F3 evGF3
F F F F
T F F F
# G0W0 evGW qsGW
F F F
# G0T0 evGT qsGT
F F F
T F F
# MCMP2
F

5
input/molecule
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@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd
1 5 5 0 0
2 2 2 0 0
# Znuc x y z
Ne 0.0 0.0 0.0
Li 0. 0. 0.
H 0. 0. 3.099

5
input/molecule.xyz
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@ -1,3 +1,4 @@
1
2
Ne 0.0000000000 0.0000000000 0.0000000000
Li 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.6399202947

65
input/weight
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@ -1,30 +1,49 @@
1 6
1 9
S 8
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 0.4869000 1.0000000
1 0.0280500 1.0000000
S 1
1 0.0086400 1.0000000
P 3
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 0.4317000 1.0000000
1 0.0240300 1.0000000
P 1
1 0.0057900 1.0000000
D 1
1 2.2020000 1.0000000
1 0.1239000 1.0000000
D 1
1 0.0725000 1.0000000
2 5
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

6
src/QuAcK/read_methods.f90
View File

@ -92,10 +92,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
! Read CC methods
read(1,*)
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6,answer7
read(1,*) answer1,answer2,answer3
if(answer1 == 'T') doCCD = .true.
if(answer2 == 'T') doCCSD = .true.
if(answer3 == 'T') doCCSDT = .true.
! Read weird CC methods
read(1,*)
read(1,*) answer1,answer2,answer3,answer4
if(answer4 == 'T') do_drCCD = .true.
if(answer5 == 'T') do_rCCD = .true.
if(answer6 == 'T') do_lCCD = .true.