mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
CCSD is working
This commit is contained in:
parent
b41fbba515
commit
bc8d86eeaa
43
input/basis
43
input/basis
@ -1,20 +1,29 @@
|
||||
1 5
|
||||
S 6 1.00
|
||||
1264.5857000 0.0019448
|
||||
189.9368100 0.0148351
|
||||
43.1590890 0.0720906
|
||||
12.0986630 0.2371542
|
||||
3.8063232 0.4691987
|
||||
1.2728903 0.3565202
|
||||
S 3 1.00
|
||||
3.1964631 -0.1126487
|
||||
0.7478133 -0.2295064
|
||||
0.2199663 1.1869167
|
||||
1 6
|
||||
S 8 1.00
|
||||
17880.0000000 0.0007380
|
||||
2683.0000000 0.0056770
|
||||
611.5000000 0.0288830
|
||||
173.5000000 0.1085400
|
||||
56.6400000 0.2909070
|
||||
20.4200000 0.4483240
|
||||
7.8100000 0.2580260
|
||||
1.6530000 0.0150630
|
||||
S 8 1.00
|
||||
17880.0000000 -0.0001720
|
||||
2683.0000000 -0.0013570
|
||||
611.5000000 -0.0067370
|
||||
173.5000000 -0.0276630
|
||||
56.6400000 -0.0762080
|
||||
20.4200000 -0.1752270
|
||||
7.8100000 -0.1070380
|
||||
1.6530000 0.5670500
|
||||
S 1 1.00
|
||||
0.0823099 1.0000000
|
||||
0.4869000 1.0000000
|
||||
P 3 1.00
|
||||
3.1964631 0.0559802
|
||||
0.7478133 0.2615506
|
||||
0.2199663 0.7939723
|
||||
28.3900000 0.0460870
|
||||
6.2700000 0.2401810
|
||||
1.6950000 0.5087440
|
||||
P 1 1.00
|
||||
0.0823099 1.0000000
|
||||
0.4317000 1.0000000
|
||||
D 1 1.00
|
||||
2.2020000 1.0000000
|
||||
|
@ -3,7 +3,7 @@
|
||||
# MP2 MP3 MP2-F12
|
||||
T F F
|
||||
# CCD CCSD CCSD(T)
|
||||
F T F
|
||||
T T F
|
||||
# CIS TDHF ADC
|
||||
F F F
|
||||
# GF2 GF3
|
||||
|
@ -1,4 +1,4 @@
|
||||
# nAt nEl nCore nRyd
|
||||
1 4 0 0
|
||||
1 10 0 0
|
||||
# Znuc x y z
|
||||
Be 0.0 0.0 0.0
|
||||
Ne 0.0 0.0 0.0
|
||||
|
43
input/weight
43
input/weight
@ -1,20 +1,29 @@
|
||||
1 5
|
||||
S 6 1.00
|
||||
1264.5857000 0.0019448
|
||||
189.9368100 0.0148351
|
||||
43.1590890 0.0720906
|
||||
12.0986630 0.2371542
|
||||
3.8063232 0.4691987
|
||||
1.2728903 0.3565202
|
||||
S 3 1.00
|
||||
3.1964631 -0.1126487
|
||||
0.7478133 -0.2295064
|
||||
0.2199663 1.1869167
|
||||
1 6
|
||||
S 8 1.00
|
||||
17880.0000000 0.0007380
|
||||
2683.0000000 0.0056770
|
||||
611.5000000 0.0288830
|
||||
173.5000000 0.1085400
|
||||
56.6400000 0.2909070
|
||||
20.4200000 0.4483240
|
||||
7.8100000 0.2580260
|
||||
1.6530000 0.0150630
|
||||
S 8 1.00
|
||||
17880.0000000 -0.0001720
|
||||
2683.0000000 -0.0013570
|
||||
611.5000000 -0.0067370
|
||||
173.5000000 -0.0276630
|
||||
56.6400000 -0.0762080
|
||||
20.4200000 -0.1752270
|
||||
7.8100000 -0.1070380
|
||||
1.6530000 0.5670500
|
||||
S 1 1.00
|
||||
0.0823099 1.0000000
|
||||
0.4869000 1.0000000
|
||||
P 3 1.00
|
||||
3.1964631 0.0559802
|
||||
0.7478133 0.2615506
|
||||
0.2199663 0.7939723
|
||||
28.3900000 0.0460870
|
||||
6.2700000 0.2401810
|
||||
1.6950000 0.5087440
|
||||
P 1 1.00
|
||||
0.0823099 1.0000000
|
||||
0.4317000 1.0000000
|
||||
D 1 1.00
|
||||
2.2020000 1.0000000
|
||||
|
@ -262,7 +262,7 @@ program MCQC
|
||||
if(doCCD) then
|
||||
|
||||
call cpu_time(start_CCD)
|
||||
call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
|
||||
call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
|
||||
call cpu_time(end_CCD)
|
||||
|
||||
t_CCD = end_CCD - start_CCD
|
||||
@ -278,7 +278,7 @@ program MCQC
|
||||
if(doCCSD) then
|
||||
|
||||
call cpu_time(start_CCSD)
|
||||
call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
|
||||
call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
|
||||
call cpu_time(end_CCSD)
|
||||
|
||||
t_CCSD = end_CCSD - start_CCSD
|
||||
|
Loading…
Reference in New Issue
Block a user