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time QuAcK

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This commit is contained in:
Pierre-Francois Loos 2019-04-24 18:00:54 +02:00
parent a03e011301
commit dd2ee22779
5 changed files with 64 additions and 5 deletions
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50
input/basis
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@ -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 S 1 1.00
1.0000000 1.0000000 1.0000000 1.0000000
S 1 1.00 S 1 1.00

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

2
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 4 4 0 0 1 72 72 0 0
# Znuc x y z # Znuc x y z
X 0.0 0.0 0.0 X 0.0 0.0 0.0

5
run_sph.sh
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@ -1,7 +1,7 @@
#! /bin/bash #! /bin/bash
Lmax=2 Lmax=6
Mmax=4 Mmax=6
rs=$1 rs=$1
if [ $# != 1 ] if [ $# != 1 ]
@ -30,6 +30,7 @@ else
echo "Number of basis functions = " $nb echo "Number of basis functions = " $nb
echo -e "# rs \n" $rs > input/sph echo -e "# rs \n" $rs > input/sph
./GoSph $ne $M > Sph_${ne}_${M}.out ./GoSph $ne $M > Sph_${ne}_${M}.out
grep "Total CPU time for QuAcK =" Sph_${ne}_${M}.out
done done

10
src/QuAcK/QuAcK.f90
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@ -31,6 +31,7 @@ program QuAcK
double precision,allocatable :: ERI_AO_basis(:,:,:,:),ERI_MO_basis(:,:,:,:) double precision,allocatable :: ERI_AO_basis(:,:,:,:),ERI_MO_basis(:,:,:,:)
double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:) 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_HF ,end_HF ,t_HF
double precision :: start_MOM ,end_MOM ,t_MOM double precision :: start_MOM ,end_MOM ,t_MOM
double precision :: start_CCD ,end_CCD ,t_CCD double precision :: start_CCD ,end_CCD ,t_CCD
@ -84,6 +85,8 @@ program QuAcK
write(*,*) '******************************************************************************************' write(*,*) '******************************************************************************************'
write(*,*) write(*,*)
call cpu_time(start_QuAcK)
! Which calculations do you want to do? ! Which calculations do you want to do?
call read_methods(doRHF,doUHF,doMOM, & call read_methods(doRHF,doUHF,doMOM, &
@ -540,4 +543,11 @@ program QuAcK
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! End of 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 end program QuAcK