From dd2ee22779b48209de62bc94f617329fabb43344 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 24 Apr 2019 18:00:54 +0200 Subject: [PATCH] time QuAcK --- input/basis | 50 ++++++++++++++++++++++++++++++++++++++++++++- input/methods | 2 +- input/molecule | 2 +- run_sph.sh | 5 +++-- src/QuAcK/QuAcK.f90 | 10 +++++++++ 5 files changed, 64 insertions(+), 5 deletions(-) diff --git a/input/basis b/input/basis index e29e19f..81628dd 100644 --- a/input/basis +++ b/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 diff --git a/input/methods b/input/methods index b2232ca..ddba53e 100644 --- a/input/methods +++ b/input/methods @@ -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 diff --git a/input/molecule b/input/molecule index 39a84f4..16f7084 100644 --- a/input/molecule +++ b/input/molecule @@ -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 diff --git a/run_sph.sh b/run_sph.sh index f5af4fd..c9cedc6 100755 --- a/run_sph.sh +++ b/run_sph.sh @@ -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 diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 134dfed..4ec0c82 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -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