mirror of
https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
time QuAcK
This commit is contained in:
parent
a03e011301
commit
dd2ee22779
50
input/basis
50
input/basis
@ -1,4 +1,52 @@
|
||||
1 25
|
||||
1 49
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
1.0000000 1.0000000
|
||||
S 1 1.00
|
||||
|
@ -3,7 +3,7 @@
|
||||
# MP2 MP3 MP2-F12
|
||||
F F F
|
||||
# CCD CCSD CCSD(T)
|
||||
F T T
|
||||
F F F
|
||||
# CIS TDHF ADC
|
||||
T T F
|
||||
# GF2 GF3
|
||||
|
@ -1,4 +1,4 @@
|
||||
# nAt nEla nElb nCore nRyd
|
||||
1 4 4 0 0
|
||||
1 72 72 0 0
|
||||
# Znuc x y z
|
||||
X 0.0 0.0 0.0
|
||||
|
@ -1,7 +1,7 @@
|
||||
#! /bin/bash
|
||||
|
||||
Lmax=2
|
||||
Mmax=4
|
||||
Lmax=6
|
||||
Mmax=6
|
||||
rs=$1
|
||||
|
||||
if [ $# != 1 ]
|
||||
@ -30,6 +30,7 @@ else
|
||||
echo "Number of basis functions = " $nb
|
||||
echo -e "# rs \n" $rs > input/sph
|
||||
./GoSph $ne $M > Sph_${ne}_${M}.out
|
||||
grep "Total CPU time for QuAcK =" Sph_${ne}_${M}.out
|
||||
|
||||
done
|
||||
|
||||
|
@ -31,6 +31,7 @@ program QuAcK
|
||||
double precision,allocatable :: ERI_AO_basis(:,:,:,:),ERI_MO_basis(:,:,:,:)
|
||||
double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
|
||||
|
||||
double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
|
||||
double precision :: start_HF ,end_HF ,t_HF
|
||||
double precision :: start_MOM ,end_MOM ,t_MOM
|
||||
double precision :: start_CCD ,end_CCD ,t_CCD
|
||||
@ -84,6 +85,8 @@ program QuAcK
|
||||
write(*,*) '******************************************************************************************'
|
||||
write(*,*)
|
||||
|
||||
call cpu_time(start_QuAcK)
|
||||
|
||||
! Which calculations do you want to do?
|
||||
|
||||
call read_methods(doRHF,doUHF,doMOM, &
|
||||
@ -540,4 +543,11 @@ program QuAcK
|
||||
!------------------------------------------------------------------------
|
||||
! End of QuAcK
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call cpu_time(end_QuAcK)
|
||||
|
||||
t_QuAcK = end_QuAcK - start_QuAcK
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for QuAcK = ',t_QuAcK,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end program QuAcK
|
||||
|
Loading…
Reference in New Issue
Block a user