mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
working on test
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@ -1,5 +1,5 @@
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# RHF UHF GHF ROHF
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T F F F
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T F F T
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# MP2 MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -66,7 +66,7 @@ program QuAcK
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logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
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logical :: doACFDT,exchange_kernel,doXBS
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logical :: doRtest,doUtest,doGtest
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logical :: dotest,doRtest,doUtest,doGtest
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!-------------!
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! Hello World !
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@ -183,6 +183,14 @@ program QuAcK
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doGQuAcK = .false.
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if(doGHF) doGQuAcK = .true.
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!-----------------!
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! Initialize Test !
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!-----------------!
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dotest = doRtest .or. doUtest .or. doGtest
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if(dotest) call init_test(doRtest,doUtest,doGtest)
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!-------------------------!
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! Restricted QuAcK branch !
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!-------------------------!
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@ -226,6 +234,18 @@ program QuAcK
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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!-----------!
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! Stop Test !
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!-----------!
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if(dotest) call stop_test(doRtest,doUtest,doGtest)
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!--------------!
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! Running Test !
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!--------------!
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if(dotest) call run_test(doRtest,doUtest,doGtest)
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!--------------!
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! End of QuAcK !
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!--------------!
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@ -1,19 +0,0 @@
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subroutine Gtest()
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implicit none
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! Input variables
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! Local variables
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! Output variables
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write(*,*) '*****************************************'
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write(*,*) '* Testing Generalized Branch of QuAcK...*'
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write(*,*) '*****************************************'
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write(*,*) '***************************'
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write(*,*) '* End of Generalized Test *'
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write(*,*) '***************************'
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end subroutine
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@ -1,19 +0,0 @@
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subroutine Rtest()
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implicit none
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! Input variables
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! Local variables
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! Output variables
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write(*,*) '****************************************'
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write(*,*) '* Testing Restricted Branch of QuAcK...*'
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write(*,*) '****************************************'
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write(*,*) '**************************'
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write(*,*) '* End of Restricted Test *'
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write(*,*) '**************************'
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end subroutine
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@ -1,19 +0,0 @@
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subroutine Utest()
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implicit none
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! Input variables
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! Local variables
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! Output variables
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write(*,*) '******************************************'
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write(*,*) '* Testing Unrestricted Branch of QuAcK...*'
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write(*,*) '******************************************'
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write(*,*) '****************************'
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write(*,*) '* End of Unrestricted Test *'
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write(*,*) '****************************'
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end subroutine
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65
src/test/check_test_value.f90
Executable file
65
src/test/check_test_value.f90
Executable file
@ -0,0 +1,65 @@
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subroutine check_test_value(branch)
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implicit none
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! Input variables
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character(len=1),intent(in) :: branch
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! Local variables
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character(len=30) :: description
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double precision :: value
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double precision :: reference
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character(len=15) :: answer
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double precision,parameter :: cutoff = 1d-10
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! Output variables
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if(branch == 'R') then
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open(unit=11,file='test/Rtest.dat')
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open(unit=12,file='test/Rtest_ref.dat')
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elseif(branch == 'U') then
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open(unit=11,file='test/Utest.dat')
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open(unit=12,file='test/Utest_ref.dat')
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elseif(branch == 'G') then
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open(unit=11,file='test/Gtest.dat')
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open(unit=12,file='test/Gtest_ref.dat')
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else
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write(*,*) 'Wrong branch name in check_test_value'
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end if
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write(*,*) '----------------------------------------------------------------------------------------------------'
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do
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read(11,*,end=11) description
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read(11,'(F20.15)',end=11) value
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read(12,*,end=12)
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read(12,'(F20.15)',end=12) reference
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if(abs(value-reference) < cutoff) then
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answer = '..... [SUCCESS]'
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else
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answer = '..... [FAILED] '
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end if
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write(*,'(1X,A1,1X,A30,1X,A1,1X,3F15.10,1X,A1,1X,A15,1X,A1)') &
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'|',description,'|',value,reference,abs(value-reference),'|',answer,'|'
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enddo
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11 close(unit=11)
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12 close(unit=12)
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write(*,*) '----------------------------------------------------------------------------------------------------'
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end subroutine
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@ -14,18 +14,24 @@ subroutine dump_test_value(branch,description,value)
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! Output variables
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if(branch == 'R') then
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open(unit=11,file='test/Rtest.dat')
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elseif(branch == 'U') then
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open(unit=11,file='test/Utest.dat')
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elseif(branch == 'G') then
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open(unit=11,file='test/Gtest.dat')
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else
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write(*,*) 'Wrong branch name in dump_test_value'
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end if
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write(11,*) '# ',trim(description)
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write(11,*) trim(description)
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write(11,'(F20.15)') value
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close(unit=11)
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elseif(branch == 'U') then
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write(12,*) trim(description)
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write(12,'(F20.15)') value
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elseif(branch == 'G') then
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write(13,*) trim(description)
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write(13,'(F20.15)') value
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else
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write(*,*) 'Wrong branch name in dump_test_value'
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end if
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end subroutine
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21
src/test/init_test.f90
Executable file
21
src/test/init_test.f90
Executable file
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subroutine init_test(doRtest,doUtest,doGtest)
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implicit none
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! Input variables
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logical,intent(in) :: doRtest
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logical,intent(in) :: doUtest
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logical,intent(in) :: doGtest
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! Local variables
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! Output variables
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if(doRtest) open(unit=11,file='test/Rtest.dat')
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if(doUtest) open(unit=12,file='test/Utest.dat')
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if(doGtest) open(unit=13,file='test/Gtest.dat')
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end subroutine
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66
src/test/run_test.f90
Executable file
66
src/test/run_test.f90
Executable file
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subroutine run_test(doRtest,doUtest,doGtest)
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implicit none
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! Input variables
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logical,intent(in) :: doRtest
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logical,intent(in) :: doUtest
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logical,intent(in) :: doGtest
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! Local variables
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! Output variables
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if(doRtest) then
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write(*,*) '****************************************'
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write(*,*) '* Testing Restricted Branch of QuAcK...*'
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write(*,*) '****************************************'
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write(*,*)
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call check_test_value('R')
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write(*,*)
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write(*,*) '**************************'
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write(*,*) '* End of Restricted Test *'
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write(*,*) '**************************'
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write(*,*)
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end if
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if(doUtest) then
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write(*,*) '******************************************'
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write(*,*) '* Testing Unrestricted Branch of QuAcK...*'
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write(*,*) '******************************************'
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write(*,*)
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call check_test_value('U')
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write(*,*)
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write(*,*) '****************************'
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write(*,*) '* End of Unrestricted Test *'
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write(*,*) '****************************'
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write(*,*)
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end if
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if(doGtest) then
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write(*,*) '*****************************************'
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write(*,*) '* Testing Generalized Branch of QuAcK...*'
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write(*,*) '*****************************************'
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write(*,*)
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call check_test_value('G')
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write(*,*)
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write(*,*) '***************************'
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write(*,*) '* End of Generalized Test *'
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write(*,*) '***************************'
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write(*,*)
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end if
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end subroutine
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21
src/test/stop_test.f90
Executable file
21
src/test/stop_test.f90
Executable file
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subroutine stop_test(doRtest,doUtest,doGtest)
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implicit none
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! Input variables
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logical,intent(in) :: doRtest
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logical,intent(in) :: doUtest
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logical,intent(in) :: doGtest
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! Local variables
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! Output variables
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if(doRtest) close(unit=11)
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if(doUtest) close(unit=12)
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if(doGtest) close(unit=13)
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end subroutine
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2
test/Gtest_ref.dat
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2
test/Gtest_ref.dat
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# GHF energy
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-85.160473883160876
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4
test/Rtest_ref.dat
Normal file
4
test/Rtest_ref.dat
Normal file
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RHF energy
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-85.160473883160876
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ROHF energy
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-85.160473714509976
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2
test/Utest_ref.dat
Normal file
2
test/Utest_ref.dat
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# UHF energy
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-85.160473883160819
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