PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-01-03 18:16:03 +01:00
Code Releases Activity

lr from Toto

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-04-14 15:59:34 +02:00
parent 5441aa845a
commit cfc910fb26
7 changed files with 21 additions and 64 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
GoQCaml
View File

@ -2,3 +2,4 @@
cd int cd int
../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz ../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz
###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5

33
input/basis
View File

@ -1,30 +1,9 @@
1 6 1 3
S 3 S 3
1 33.8700000 0.0060680 1 38.3600000 0.0238090
2 5.0950000 0.0453080 2 5.7700000 0.1548910
3 1.1590000 0.2028220 3 1.2400000 0.4699870
S 1 S 1
1 0.3258000 1.0000000 1 0.2976000 1.0000000
S 1
1 0.1027000 1.0000000
P 1 P 1
1 1.4070000 1.0000000 1 1.2750000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000
2 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000

5
input/molecule
View File

@ -1,5 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
2 1 1 0 0 1 1 1 0 0
# Znuc x y z # Znuc x y z
H 0.0 0.0 0.0 He 0.0 0.0 0.0
H 0.0 0.0 1.4

5
input/molecule.xyz
View File

@ -1,4 +1,3 @@
2 1
H 0.0000000000 0.0000000000 0.0000000000 He 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486

33
input/weight
View File

@ -1,30 +1,9 @@
1 6 1 3
S 3 S 3
1 33.8700000 0.0060680 1 38.3600000 0.0238090
2 5.0950000 0.0453080 2 5.7700000 0.1548910
3 1.1590000 0.2028220 3 1.2400000 0.4699870
S 1 S 1
1 0.3258000 1.0000000 1 0.2976000 1.0000000
S 1
1 0.1027000 1.0000000
P 1 P 1
1 1.4070000 1.0000000 1 1.2750000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000
2 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000

2
src/QuAcK/QuAcK.f90
View File

@ -714,7 +714,6 @@ program QuAcK
end if end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Information for Monte Carlo calculations ! Information for Monte Carlo calculations
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -804,6 +803,7 @@ program QuAcK
write(*,*) write(*,*)
end if end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! End of QuAcK ! End of QuAcK
!------------------------------------------------------------------------ !------------------------------------------------------------------------