PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-11-05 13:43:51 +01:00
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CCSD is working

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This commit is contained in:
Pierre-Francois Loos 2019-03-16 21:16:19 +01:00
parent b41fbba515
commit bc8d86eeaa
5 changed files with 63 additions and 45 deletions
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49
input/basis
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@ -1,20 +1,29 @@
1 5 1 6
S 6 1.00 S 8 1.00
1264.5857000 0.0019448 17880.0000000 0.0007380
189.9368100 0.0148351 2683.0000000 0.0056770
43.1590890 0.0720906 611.5000000 0.0288830
12.0986630 0.2371542 173.5000000 0.1085400
3.8063232 0.4691987 56.6400000 0.2909070
1.2728903 0.3565202 20.4200000 0.4483240
S 3 1.00 7.8100000 0.2580260
3.1964631 -0.1126487 1.6530000 0.0150630
0.7478133 -0.2295064 S 8 1.00
0.2199663 1.1869167 17880.0000000 -0.0001720
S 1 1.00 2683.0000000 -0.0013570
0.0823099 1.0000000 611.5000000 -0.0067370
P 3 1.00 173.5000000 -0.0276630
3.1964631 0.0559802 56.6400000 -0.0762080
0.7478133 0.2615506 20.4200000 -0.1752270
0.2199663 0.7939723 7.8100000 -0.1070380
P 1 1.00 1.6530000 0.5670500
0.0823099 1.0000000 S 1 1.00
0.4869000 1.0000000
P 3 1.00
28.3900000 0.0460870
6.2700000 0.2401810
1.6950000 0.5087440
P 1 1.00
0.4317000 1.0000000
D 1 1.00
2.2020000 1.0000000

2
input/methods
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@ -3,7 +3,7 @@
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
T F F T F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
F T F T T F
# CIS TDHF ADC # CIS TDHF ADC
F F F F F F
# GF2 GF3 # GF2 GF3

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEl nCore nRyd # nAt nEl nCore nRyd
1 4 0 0 1 10 0 0
# Znuc x y z # Znuc x y z
Be 0.0 0.0 0.0 Ne 0.0 0.0 0.0

49
input/weight
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@ -1,20 +1,29 @@
1 5 1 6
S 6 1.00 S 8 1.00
1264.5857000 0.0019448 17880.0000000 0.0007380
189.9368100 0.0148351 2683.0000000 0.0056770
43.1590890 0.0720906 611.5000000 0.0288830
12.0986630 0.2371542 173.5000000 0.1085400
3.8063232 0.4691987 56.6400000 0.2909070
1.2728903 0.3565202 20.4200000 0.4483240
S 3 1.00 7.8100000 0.2580260
3.1964631 -0.1126487 1.6530000 0.0150630
0.7478133 -0.2295064 S 8 1.00
0.2199663 1.1869167 17880.0000000 -0.0001720
S 1 1.00 2683.0000000 -0.0013570
0.0823099 1.0000000 611.5000000 -0.0067370
P 3 1.00 173.5000000 -0.0276630
3.1964631 0.0559802 56.6400000 -0.0762080
0.7478133 0.2615506 20.4200000 -0.1752270
0.2199663 0.7939723 7.8100000 -0.1070380
P 1 1.00 1.6530000 0.5670500
0.0823099 1.0000000 S 1 1.00
0.4869000 1.0000000
P 3 1.00
28.3900000 0.0460870
6.2700000 0.2401810
1.6950000 0.5087440
P 1 1.00
0.4317000 1.0000000
D 1 1.00
2.2020000 1.0000000

4
src/MCQC/MCQC.f90
View File

@ -262,7 +262,7 @@ program MCQC
if(doCCD) then if(doCCD) then
call cpu_time(start_CCD) 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) call cpu_time(end_CCD)
t_CCD = end_CCD - start_CCD t_CCD = end_CCD - start_CCD
@ -278,7 +278,7 @@ program MCQC
if(doCCSD) then if(doCCSD) then
call cpu_time(start_CCSD) 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) call cpu_time(end_CCSD)
t_CCSD = end_CCSD - start_CCSD t_CCSD = end_CCSD - start_CCSD