working on test

input/methods

@@ -1,5 +1,5 @@
 # RHF UHF GHF ROHF 
-  T   F   F   F   
+  T   F   F   T   
 # MP2 MP3 
   F   F   
 # CCD pCCD DCD CCSD CCSD(T) 

src/QuAcK/QuAcK.f90

@@ -66,7 +66,7 @@ program QuAcK
   logical                       :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
   logical                       :: doACFDT,exchange_kernel,doXBS
 
-  logical                       :: doRtest,doUtest,doGtest
+  logical                       :: dotest,doRtest,doUtest,doGtest
 
 !-------------!
 ! Hello World !
@@ -183,6 +183,14 @@ program QuAcK
   doGQuAcK = .false.
   if(doGHF) doGQuAcK = .true.
 
+!-----------------!
+! Initialize Test !
+!-----------------!
+
+  dotest = doRtest .or. doUtest .or. doGtest
+
+  if(dotest) call init_test(doRtest,doUtest,doGtest)
+
 !-------------------------!
 ! Restricted QuAcK branch !
 !-------------------------!
@@ -226,6 +234,18 @@ program QuAcK
                 maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW,                               &
                 dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
 
+!-----------!
+! Stop Test !
+!-----------!
+
+  if(dotest) call stop_test(doRtest,doUtest,doGtest)
+
+!--------------!
+! Running Test !
+!--------------!
+
+  if(dotest) call run_test(doRtest,doUtest,doGtest)
+
 !--------------!
 ! End of QuAcK !
 !--------------!

src/test/Gtest.f90

@@ -1,19 +0,0 @@
-subroutine Gtest()
-
-  implicit none
-
-! Input variables
-
-! Local variables
-
-! Output variables
-
-write(*,*) '*****************************************'
-write(*,*) '* Testing Generalized Branch of QuAcK...*'
-write(*,*) '*****************************************'
-
-write(*,*) '***************************'
-write(*,*) '* End of Generalized Test *'
-write(*,*) '***************************'
-
-end subroutine

src/test/Rtest.f90

@@ -1,19 +0,0 @@
-subroutine Rtest()
-
-  implicit none
-
-! Input variables
-
-! Local variables
-
-! Output variables
-
-write(*,*) '****************************************'
-write(*,*) '* Testing Restricted Branch of QuAcK...*'
-write(*,*) '****************************************'
-
-write(*,*) '**************************'
-write(*,*) '* End of Restricted Test *'
-write(*,*) '**************************'
-
-end subroutine

src/test/Utest.f90

@@ -1,19 +0,0 @@
-subroutine Utest()
-
-  implicit none
-
-! Input variables
-
-! Local variables
-
-! Output variables
-
-write(*,*) '******************************************'
-write(*,*) '* Testing Unrestricted Branch of QuAcK...*'
-write(*,*) '******************************************'
-
-write(*,*) '****************************'
-write(*,*) '* End of Unrestricted Test *'
-write(*,*) '****************************'
-
-end subroutine

src/test/check_test_value.f90

@@ -0,0 +1,65 @@
+subroutine check_test_value(branch)
+
+  implicit none
+
+! Input variables
+
+  character(len=1),intent(in)        :: branch
+ 
+! Local variables
+
+  character(len=30)                  :: description
+  double precision                   :: value
+  double precision                   :: reference
+  character(len=15)                  :: answer
+
+  double precision,parameter         :: cutoff = 1d-10
+
+! Output variables
+
+  if(branch == 'R') then 
+
+    open(unit=11,file='test/Rtest.dat')
+    open(unit=12,file='test/Rtest_ref.dat')
+
+  elseif(branch == 'U') then 
+
+    open(unit=11,file='test/Utest.dat')
+    open(unit=12,file='test/Utest_ref.dat')
+
+  elseif(branch == 'G') then
+
+    open(unit=11,file='test/Gtest.dat')
+    open(unit=12,file='test/Gtest_ref.dat')
+
+  else
+
+    write(*,*) 'Wrong branch name in check_test_value'
+
+  end if
+
+  write(*,*) '----------------------------------------------------------------------------------------------------'
+  do
+
+    read(11,*,end=11) description
+    read(11,'(F20.15)',end=11) value
+
+    read(12,*,end=12) 
+    read(12,'(F20.15)',end=12) reference
+
+    if(abs(value-reference) < cutoff) then
+      answer = '..... [SUCCESS]'
+    else
+      answer = '..... [FAILED] '
+    end if
+    write(*,'(1X,A1,1X,A30,1X,A1,1X,3F15.10,1X,A1,1X,A15,1X,A1)') & 
+      '|',description,'|',value,reference,abs(value-reference),'|',answer,'|'
+
+  enddo
+
+  11 close(unit=11)
+  12 close(unit=12)
+
+  write(*,*) '----------------------------------------------------------------------------------------------------'
+
+end subroutine

src/test/dump_test_value.f90

@@ -14,18 +14,24 @@ subroutine dump_test_value(branch,description,value)
 ! Output variables
 
   if(branch == 'R') then 
-    open(unit=11,file='test/Rtest.dat')
-  elseif(branch == 'U') then 
-    open(unit=11,file='test/Utest.dat')
-  elseif(branch == 'G') then
-    open(unit=11,file='test/Gtest.dat')
-  else
-    write(*,*) 'Wrong branch name in dump_test_value'
-  end if
 
-  write(11,*) '# ',trim(description)
+    write(11,*) trim(description)
     write(11,'(F20.15)') value
 
-  close(unit=11)
+  elseif(branch == 'U') then 
+
+    write(12,*) trim(description)
+    write(12,'(F20.15)') value
+
+  elseif(branch == 'G') then
+
+    write(13,*) trim(description)
+    write(13,'(F20.15)') value
+
+  else
+
+    write(*,*) 'Wrong branch name in dump_test_value'
+
+  end if
 
 end subroutine

src/test/init_test.f90

@@ -0,0 +1,21 @@
+subroutine init_test(doRtest,doUtest,doGtest)
+
+  implicit none
+
+! Input variables
+
+  logical,intent(in)                 :: doRtest
+  logical,intent(in)                 :: doUtest
+  logical,intent(in)                 :: doGtest
+ 
+! Local variables
+
+! Output variables
+
+  if(doRtest) open(unit=11,file='test/Rtest.dat')
+
+  if(doUtest) open(unit=12,file='test/Utest.dat')
+
+  if(doGtest) open(unit=13,file='test/Gtest.dat')
+
+end subroutine

src/test/run_test.f90

@@ -0,0 +1,66 @@
+subroutine run_test(doRtest,doUtest,doGtest)
+
+  implicit none
+
+! Input variables
+
+  logical,intent(in)                 :: doRtest
+  logical,intent(in)                 :: doUtest
+  logical,intent(in)                 :: doGtest
+ 
+! Local variables
+
+! Output variables
+
+  if(doRtest) then 
+  
+    write(*,*) '****************************************'
+    write(*,*) '* Testing Restricted Branch of QuAcK...*'
+    write(*,*) '****************************************'
+    write(*,*) 
+
+    call check_test_value('R')
+
+    write(*,*) 
+    write(*,*) '**************************'
+    write(*,*) '* End of Restricted Test *'
+    write(*,*) '**************************'
+    write(*,*) 
+
+  end if
+
+  if(doUtest) then
+
+    write(*,*) '******************************************'
+    write(*,*) '* Testing Unrestricted Branch of QuAcK...*'
+    write(*,*) '******************************************'
+    write(*,*) 
+
+    call check_test_value('U')
+
+    write(*,*) 
+    write(*,*) '****************************'
+    write(*,*) '* End of Unrestricted Test *'
+    write(*,*) '****************************'
+    write(*,*) 
+
+  end if
+
+  if(doGtest) then 
+
+    write(*,*) '*****************************************'
+    write(*,*) '* Testing Generalized Branch of QuAcK...*'
+    write(*,*) '*****************************************'
+    write(*,*) 
+
+    call check_test_value('G')
+
+    write(*,*) 
+    write(*,*) '***************************'
+    write(*,*) '* End of Generalized Test *'
+    write(*,*) '***************************'
+    write(*,*) 
+
+  end if
+
+end subroutine

src/test/stop_test.f90

@@ -0,0 +1,21 @@
+subroutine stop_test(doRtest,doUtest,doGtest)
+
+  implicit none
+
+! Input variables
+
+  logical,intent(in)                 :: doRtest
+  logical,intent(in)                 :: doUtest
+  logical,intent(in)                 :: doGtest
+ 
+! Local variables
+
+! Output variables
+
+  if(doRtest) close(unit=11)
+
+  if(doUtest) close(unit=12)
+
+  if(doGtest) close(unit=13)
+
+end subroutine

test/Gtest_ref.dat

@@ -0,0 +1,2 @@
+ # GHF energy
+ -85.160473883160876

test/Rtest_ref.dat

@@ -0,0 +1,4 @@
+ RHF energy
+ -85.160473883160876
+ ROHF energy
+ -85.160473714509976

test/Utest_ref.dat

@@ -0,0 +1,2 @@
+ # UHF energy
+ -85.160473883160819