mirror of https://gitlab.com/QEF/q-e.git
XClib - input/output in benchmark test
This commit is contained in:
fabrizio22
parent
748952ba8a
commit
938c59211e
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@ -192,7 +192,14 @@ PROGRAM xclib_test
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!
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! ... get input from file
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!
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IF (mype==root) READ( stdin, input_namelist )
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IF (mype==root) THEN
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READ( stdin, input_namelist )
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IF ( test(1:4)=='gen-' ) THEN
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test = 'exe-benchmark'
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WRITE( stdout, input_namelist )
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test = 'gen-benchmark'
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ENDIF
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ENDIF
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!
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#if defined(__MPI)
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CALL MPI_BCAST( test, 30, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr )
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@ -215,7 +222,8 @@ PROGRAM xclib_test
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CALL MPI_Get_processor_name( proc_name(i), nlen, ierr )
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ENDIF
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CALL MPI_BCAST( nlen, 1, MPI_INT, i-1, MPI_COMM_WORLD, ierr )
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CALL MPI_BCAST( proc_name(i), MPI_MAX_PROCESSOR_NAME, MPI_CHARACTER, i-1, MPI_COMM_WORLD, ierr )
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CALL MPI_BCAST( proc_name(i), MPI_MAX_PROCESSOR_NAME, MPI_CHARACTER,&
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i-1, MPI_COMM_WORLD, ierr )
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#else
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proc_name(i) = 'localhost'
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#endif
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@ -353,11 +361,15 @@ PROGRAM xclib_test
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dvxcsr_aver_b = 0._DP
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dvxcss_aver_b = 0._DP
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!
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nnr_b = 1
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IF (GGA) nnr_b = 1 !5
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IF (MGGA) nnr_b = 1 !8
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IF (.NOT. POLARIZED) THEN
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nnr_b = 1
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ELSE
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IF (LDA .AND. .NOT. GGA) nnr_b = 2
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IF (GGA) nnr_b = 4 !5
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IF (MGGA) nnr_b = 5 !8
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ENDIF
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!
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IF (test=='xc-benchmark'.OR.test=='gen-benchmark') nnrb = nnr_b
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IF (test(5:13)=='benchmark') nnrb = nnr_b
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!
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!
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! ... initialize first DFT
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@ -387,7 +399,8 @@ PROGRAM xclib_test
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IF (ns == 2 .AND. icorr1/=0 .AND. icorr1/=1 .AND. icorr1/=2 .AND. &
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icorr1/=4 .AND. icorr1/=8 .AND. icorr1/=3 .AND. &
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icorr1/=7 .AND. icorr1/=13) THEN
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WRITE(stdout,*) CHAR(10)//" ERROR: icorr1 not available at these conditions"//CHAR(10)
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WRITE(stdout,*) CHAR(10)//" ERROR: icorr1 not available at these &
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&conditions"//CHAR(10)
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GO TO 10
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ENDIF
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!
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@ -416,7 +429,7 @@ PROGRAM xclib_test
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IF ( GGA .OR. MGGA ) ALLOCATE( grho(3,nnr+nthr,ns) )
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IF ( MGGA ) ALLOCATE( tau(nnr+nthr,ns) )
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!
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IF ( test == 'xc-benchmark' ) THEN
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IF ( test(5:13)=='benchmark' ) THEN
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ALLOCATE( rho_b(nnr_b+nthr,ns) )
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ALLOCATE( rhotz_b(nnr_b+nthr,ns) )
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IF ( GGA .OR. MGGA ) ALLOCATE( grho_b(3,nnr_b+nthr,ns) )
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@ -444,7 +457,7 @@ PROGRAM xclib_test
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ALLOCATE( v2c1(nnr+nthr,ns), v2c_ud1(nnr+nthr) )
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ELSE
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ALLOCATE( grh(nnr+nthr,3,ns) )
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IF ( test == 'xc-benchmark' ) ALLOCATE( grh_b(nnr+nthr,3,ns) )
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IF ( test(5:13)=='benchmark' ) ALLOCATE( grh_b(nnr+nthr,3,ns) )
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ALLOCATE( dvxcrr1(nnr+nthr,ns,ns), dvxcsr1(nnr+nthr,ns,ns), &
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dvxcss1(nnr+nthr,ns,ns) )
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ENDIF
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@ -498,91 +511,132 @@ PROGRAM xclib_test
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ALLOCATE( grho2(ns) )
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ENDIF
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!
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IF (test=='xc-benchmark' .AND. mype==root) THEN
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!
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OPEN( unit=21, file='benchmark_data.dat' )
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! ... PROVISIONAL INPUT GRID FOR BENCHMARK TEST:
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! ==========================
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! LDA
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! rho unpol 1p 0.6
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!
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! rho pol 2p 0.6 0.1
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! 0.1 0.6
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! ==========================
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! GGA
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! rho unpol 1p 0.6 grho 0.1 0.2 0.3
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!
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! rho pol 4p 0.6 0.1 grho 0.1 0.2 0.3 0.4 0.3 0.2
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! 0.1 0.6 0.1 0.2 0.3 0.4 0.3 0.2
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! 0.6 0.1 0.4 0.3 0.2 0.1 0.2 0.3
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! 0.1 0.6 0.4 0.3 0.2 0.3 0.2 0.1
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! ==========================
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! MGGA
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! rho unpol 1p 0.6 grho 0.1 0.2 0.3 tau 0.1
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!
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! rho pol 5p 0.6 0.1 grho 0.1 0.2 0.3 0.4 0.3 0.2 tau 0.1 0.2
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! 0.1 0.6 0.1 0.2 0.3 0.4 0.3 0.2 tau 0.1 0.2
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! 0.6 0.1 0.4 0.3 0.2 0.1 0.2 0.3 tau 0.1 0.2
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! 0.1 0.6 0.4 0.3 0.2 0.3 0.2 0.1 tau 0.1 0.2
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! 0.1 0.6 0.4 0.3 0.2 0.3 0.2 0.1 tau 0.2 0.1
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! ===========================
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!
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IF (family=='LDA') THEN
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IF ( POLARIZED ) READ(21,*)
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READ(21,*) rho_b(1:nnr_b,1:ns) ; READ(21,*)
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!
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IF (.NOT. DF_OK) THEN
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READ(21,*) ex_aver_b(1:1) ; READ(21,*)
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READ(21,*) ec_aver_b(1:1) ; READ(21,*)
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READ(21,*) vx_aver_b(1,1:ns) ; READ(21,*)
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READ(21,*) vc_aver_b(1,1:ns) ; READ(21,*)
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READ(21,*) ex2(1:nnr_b) ; READ(21,*)
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READ(21,*) ec2(1:nnr_b) ; READ(21,*)
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READ(21,*) vx2(1:nnr_b,1:ns) ; READ(21,*)
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READ(21,*) vc2(1:nnr_b,1:ns)
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!
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IF (test(5:13)=='benchmark' .AND. mype==root) THEN
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IF (nspin == 1) THEN
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!nnr_b = 1
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rho_b(1,1) = 0.6_DP
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IF (family=='GGA') grho_b(1,:,1) = (/ 0.1_DP, 0.2_DP, 0.3_DP /)
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IF (family=='MGGA') tau_b(1,1) = 0.1_DP
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ELSE
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DO ii = 1, 16
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READ(21,*)
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!nnr_b = 4
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DO i = 1, nnr_b
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IF (MOD(i,2)==0) rho_b(i,:) = (/ 0.6_DP, 0.1_DP /)
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IF (MOD(i,2)/=0) rho_b(i,:) = (/ 0.1_DP, 0.6_DP /)
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IF ( family/='LDA') THEN
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IF (i<=2) THEN
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grho_b(i,:,1) = (/ 0.1_DP, 0.2_DP, 0.3_DP /)
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grho_b(i,:,2) = (/ 0.4_DP, 0.3_DP, 0.2_DP /)
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ELSE
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grho_b(i,:,1) = (/ 0.4_DP, 0.3_DP, 0.2_DP /)
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grho_b(i,:,2) = (/ 0.1_DP, 0.2_DP, 0.3_DP /)
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ENDIF
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ENDIF
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ENDDO
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READ(21,*) dv_aver_b(1:np) ; READ(21,*)
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READ(21,*) dmuxc2(1:nnr_b,1:ns,1:ns)
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ENDIF
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IF (family=='MGGA') THEN
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!nnr_b = 5
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rho_b(5,:) = (/ 0.1_DP, 0.6_DP /)
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grho_b(5,:,1) = (/ 0.4_DP, 0.3_DP, 0.2_DP /)
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grho_b(5,:,2) = (/ 0.1_DP, 0.2_DP, 0.3_DP /)
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tau_b(5,:) = (/ 0.2_DP, 0.1_DP /)
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ENDIF
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ENDIF
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!IF (TRIM(family)=='MGGA') THEN
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! fact = (3.d0/5.d0)*(3.d0*pi*pi)**(2.0/3.0)
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! DO ii = 1, ns
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! tau_b(1:nnr_b,ii) = fact*ABS(rho_b(1:nnr_b,ii)*ns)**(5.0/3.0)/ns
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! END DO
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!ENDIF
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ENDIF
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!
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!============================================================================
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! READ BENCHMARK INPUT DATA
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!============================================================================
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!
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IF (test=='exe-benchmark' .AND. mype==root) THEN
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!
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ELSEIF(family=='GGA'.OR.family=='MGGA') THEN
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!
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nskip=23 ; nps = np
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IF (family=='MGGA') then
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nskip=64 ; nps=ns
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endif
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!
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DO ii = 1, nskip
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READ(21,*)
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ENDDO
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!
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IF ( POLARIZED ) READ(21,*)
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READ(21,*) rho_b(1:nnr_b,1:ns) ; READ(21,*)
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READ(21,*) grho_b(1:3,1:nnr_b,1:ns) ; READ(21,*)
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!
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IF (.NOT. DF_OK) THEN
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READ(21,*) ex_aver_b(1:1) ; READ(21,*)
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READ(21,*) ec_aver_b(1:1) ; READ(21,*)
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READ(21,*) v1x_aver_b(1,1:ns) ; READ(21,*)
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READ(21,*) v2x_aver_b(1,1:ns) ; READ(21,*)
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READ(21,*) v1c_aver_b(1,1:ns) ; READ(21,*)
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READ(21,*) v2c_aver_b(1,1:nps) ; READ(21,*)
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READ(21,*) ex2(1:nnr_b) ; READ(21,*)
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READ(21,*) ec2(1:nnr_b) ; READ(21,*)
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READ(21,*) v1x2(1:nnr_b,1:ns) ; READ(21,*)
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READ(21,*) v2x2(1:nnr_b,1:ns) ; READ(21,*)
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READ(21,*) v1c2(1:nnr_b,1:ns) ; READ(21,*)
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READ(21,*) v2c2(1:nnr_b,1:nps) ; READ(21,*)
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READ(21,*) v3x_aver_b(1,1:ns) ; READ(21,*)
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READ(21,*) v3c_aver_b(1,1:ns) ; READ(21,*)
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READ(21,*) v3x2(1:nnr_b,1:ns) ; READ(21,*)
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READ(21,*) v3c2(1:nnr_b,1:ns)
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ELSE
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DO ii = 1, 24
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READ(21,*)
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ENDDO
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READ(21,*) dvxcrr_aver_b(1,1:np) ; READ(21,*)
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READ(21,*) dvxcsr_aver_b(1,1:np) ; READ(21,*)
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READ(21,*) dvxcss_aver_b(1,1:np) ; READ(21,*)
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READ(21,*) dvxcrr2(1:nnr_b,1:ns,1:ns) ; READ(21,*)
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READ(21,*) dvxcsr2(1:nnr_b,1:ns,1:ns) ; READ(21,*)
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READ(21,*) dvxcss2(1:nnr_b,1:ns,1:ns)
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IF (family=='LDA') THEN
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!
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IF (.NOT. DF_OK) THEN
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READ(stdin,*) ex_aver_b(1:1)
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READ(stdin,*) ec_aver_b(1:1)
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READ(stdin,*) vx_aver_b(1,1:ns)
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READ(stdin,*) vc_aver_b(1,1:ns)
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DO ii = 1, nnr_b+nthr
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READ(stdin,*) ex2(ii)
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READ(stdin,*) ec2(ii)
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READ(stdin,*) vx2(ii,1:ns)
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READ(stdin,*) vc2(ii,1:ns)
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ENDDO
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ELSE
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READ(stdin,*) dv_aver_b(1:np)
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DO ii = 1, nnr_b+nthr
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READ(stdin,*) dmuxc2(ii,1:ns,1:ns)
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ENDDO
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ENDIF
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!
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ELSEIF(family=='GGA'.OR.family=='MGGA') THEN
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!
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IF (.NOT. DF_OK) THEN
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READ(stdin,*) ex_aver_b(1:1)
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READ(stdin,*) ec_aver_b(1:1)
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READ(stdin,*) v1x_aver_b(1,1:ns)
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READ(stdin,*) v2x_aver_b(1,1:ns)
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READ(stdin,*) v1c_aver_b(1,1:ns)
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READ(stdin,*) v2c_aver_b(1,1:nps)
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DO ii = 1, nnr_b+nthr
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READ(stdin,*) ex2(ii)
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READ(stdin,*) ec2(ii)
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READ(stdin,*) v1x2(ii,1:ns)
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READ(stdin,*) v2x2(ii,1:ns)
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READ(stdin,*) v1c2(ii,1:ns)
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READ(stdin,*) v2c2(ii,1:nps)
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READ(stdin,*) v3x_aver_b(1,1:ns)
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READ(stdin,*) v3c_aver_b(1,1:ns)
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READ(stdin,*) v3x2(ii,1:ns)
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READ(stdin,*) v3c2(ii,1:ns)
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ENDDO
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ELSE
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READ(stdin,*) dvxcrr_aver_b(1,1:np)
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READ(stdin,*) dvxcsr_aver_b(1,1:np)
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READ(stdin,*) dvxcss_aver_b(1,1:np)
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DO ii = 1, nnr_b+nthr
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READ(stdin,*) dvxcrr2(ii,1:ns,1:ns)
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READ(stdin,*) dvxcsr2(ii,1:ns,1:ns)
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READ(stdin,*) dvxcss2(ii,1:ns,1:ns)
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ENDDO
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ENDIF
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!
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ENDIF
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!
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ENDIF
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!
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CLOSE(21)
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!
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IF (TRIM(family)=='MGGA') THEN
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fact = (3.d0/5.d0)*(3.d0*pi*pi)**(2.0/3.0)
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DO ii = 1, ns
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tau_b(1:nnr_b,ii) = fact*ABS(rho_b(1:nnr_b,ii)*ns)**(5.0/3.0)/ns
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END DO
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ENDIF
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!
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ENDIF
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!
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!
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!============================================================================
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! BUILD ARBITRARY INPUT
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@ -802,7 +856,7 @@ ENDIF
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!=====================================================================================
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!
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!
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IF (mype==root) THEN
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IF (mype==root .AND. test(1:4)/='gen-') THEN
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WRITE(stdout,*) ' '
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WRITE(stdout,911) npoints
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ENDIF
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@ -830,7 +884,7 @@ ENDIF
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!
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! ... calculate values over a few benchmark points (nnr_b)
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!
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IF ( test=='xc-benchmark'.AND.mype==root) THEN
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IF ( test(5:13)=='benchmark'.AND.mype==root) THEN
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IF ( LDA ) THEN
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IF ( .NOT. DF_OK ) THEN
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CALL xc( nnr_b+nthr, ns, ns, rho_b(1:nnr_b+nthr,:), ex1(1:nnr_b+nthr), &
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@ -842,8 +896,8 @@ ENDIF
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ENDIF
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!
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!
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IF (test == 'xc-benchmark') THEN
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ex_is_out = .TRUE. ; ex_is_out = .TRUE.
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IF (test(5:13)=='benchmark') THEN
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ex_is_out = .TRUE. ; ec_is_out = .TRUE.
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vx_is_out = .TRUE. ; vc_is_out = .TRUE.
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something_out = .TRUE. ; dmuxc_is_out = .TRUE.
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ENDIF
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@ -878,20 +932,21 @@ ENDIF
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iout = iout + 1
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!
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IF (iout<=10) THEN
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WRITE(stdout,*) " "
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IF (test(1:4)/='gen-') WRITE(stdout,*) " "
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!
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IF ( test=='xc-benchmark' ) THEN
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IF ( test=='exe-benchmark' ) THEN
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rhoi(1:ns)=rho_b(ii,1:ns)
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WRITE(stdout,909) nrpe+ii, nnr_b
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ELSE
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ELSEIF ( test=='dft-comparison' ) THEN
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rhoi(1:ns) = rho(ii,1:ns)
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WRITE(stdout,909) nrpe+ii, npoints
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ENDIF
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!
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IF ( .NOT. POLARIZED ) WRITE(stdout, 401 ) rhoi(1)
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IF ( POLARIZED ) WRITE(stdout, 402 ) rhoi(1), rhoi(2)
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!
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WRITE(stdout,*) " "
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IF (test(1:4)/='gen-') THEN
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IF ( .NOT. POLARIZED ) WRITE(stdout, 401 ) rhoi(1)
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IF ( POLARIZED ) WRITE(stdout, 402 ) rhoi(1), rhoi(2)
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WRITE(stdout,*) " "
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ENDIF
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!
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IF (.NOT. DF_OK) THEN
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!
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@ -918,22 +973,27 @@ ENDIF
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! ... THRESHOLD TEST
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!
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IF (mype==root) THEN
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WRITE(stdout,*) " "
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WRITE(stdout,*) "--- INPUT THRESHOLD CHECK ---"
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WRITE(stdout,*) " "
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IF (test(1:4)/='gen-') THEN
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WRITE(stdout,*) " "
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WRITE(stdout,*) "--- INPUT THRESHOLD CHECK ---"
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WRITE(stdout,*) " "
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ENDIF
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!
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DO ithr = 1, nthr
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!
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WRITE(stdout,*) " "
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WRITE(stdout,910) ithr, nthr
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IF (test(1:4)/='gen-') THEN
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WRITE(stdout,*) " "
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WRITE(stdout,910) ithr, nthr
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ENDIF
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!
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rhoi(1:ns) = rho(nnrb+ithr,1:ns)
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IF ( TRIM(test)=='xc-benchmark' ) rhoi(1:ns)=rho_b(nnrb+ithr,1:ns)
|
||||
IF ( test(5:13)=='benchmark' ) rhoi(1:ns)=rho_b(nnrb+ithr,1:ns)
|
||||
!
|
||||
IF ( .NOT. POLARIZED ) WRITE(stdout, 401 ) rhoi(1)
|
||||
IF ( POLARIZED ) WRITE(stdout, 402 ) rhoi(1), rhoi(2)
|
||||
!
|
||||
WRITE(stdout,*) " "
|
||||
IF (test(1:4)/='gen-') THEN
|
||||
IF ( .NOT. POLARIZED ) WRITE(stdout, 401 ) rhoi(1)
|
||||
IF ( POLARIZED ) WRITE(stdout, 402 ) rhoi(1), rhoi(2)
|
||||
WRITE(stdout,*) " "
|
||||
ENDIF
|
||||
!
|
||||
IF (.NOT. DF_OK) THEN
|
||||
CALL print_diff( 'Ex', ex1(nnrb+ithr:nnrb+ithr), ex2(nnrb+ithr:nnrb+ithr) )
|
||||
|
|
@ -967,7 +1027,7 @@ ENDIF
|
|||
!
|
||||
! ... calculate values over a few benchmark points (nnr_b)
|
||||
!
|
||||
IF ( test=='xc-benchmark' .AND. mype==root ) THEN
|
||||
IF ( test(5:13)=='benchmark' .AND. mype==root ) THEN
|
||||
IF ( .NOT. DF_OK ) THEN
|
||||
IF ( .NOT. LDA ) THEN
|
||||
ex2 = 0.d0 ; ec2 = 0.d0
|
||||
|
|
@ -993,7 +1053,7 @@ ENDIF
|
|||
ENDIF
|
||||
!
|
||||
!
|
||||
IF (test=='xc-benchmark') THEN
|
||||
IF (test(5:13)=='benchmark') THEN
|
||||
ex_is_out = .TRUE. ; ec_is_out = .TRUE.
|
||||
v1x_is_out = .TRUE. ; v2x_is_out = .TRUE.
|
||||
v1c_is_out = .TRUE. ; v2c_is_out = .TRUE.
|
||||
|
|
@ -1037,31 +1097,33 @@ ENDIF
|
|||
iout = iout + 1
|
||||
!
|
||||
IF (iout<=10) THEN
|
||||
WRITE(stdout,*) " "
|
||||
!
|
||||
IF ( test=='xc-benchmark' ) THEN
|
||||
!
|
||||
IF ( test=='exe-benchmark' ) THEN
|
||||
WRITE(stdout,*) " "
|
||||
rhoi(1:ns)=rho_b(ii,1:ns) ; grhoi(:,1:ns) = grho_b(:,ii,1:ns)
|
||||
WRITE(stdout,909) nrpe+ii, nnr_b
|
||||
ELSE
|
||||
rhoi(1:ns) = rho(ii,1:ns) ; grhoi(:,1:ns) = grho(:,ii,1:ns)
|
||||
ELSEIF ( test=='dft-comparison' ) THEN
|
||||
WRITE(stdout,*) " "
|
||||
rhoi(1:ns) = rho(ii,1:ns) ; grhoi(:,1:ns) = grho(:,ii,1:ns)
|
||||
WRITE(stdout,909) nrpe+ii, npoints
|
||||
ENDIF
|
||||
!
|
||||
IF (.NOT. POLARIZED ) THEN
|
||||
WRITE(stdout,401) rhoi(1)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
WRITE(stdout,501) grho2(1)
|
||||
ELSE
|
||||
WRITE(stdout,402) rhoi(1), rhoi(2)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
grho2(2) = grhoi(1,2)**2 + grhoi(2,2)**2 + grhoi(3,2)**2
|
||||
grho_ud = grhoi(1,1) * grhoi(1,2) + &
|
||||
grhoi(2,1) * grhoi(2,2) + &
|
||||
grhoi(3,1) * grhoi(3,2)
|
||||
WRITE(stdout,503) grho2(1), grho_ud, grho2(2)
|
||||
ENDIF
|
||||
!
|
||||
WRITE(stdout,*) " "
|
||||
!
|
||||
IF ( test/='gen-benchmark' ) THEN
|
||||
IF (.NOT. POLARIZED ) THEN
|
||||
WRITE(stdout,401) rhoi(1)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
WRITE(stdout,501) grho2(1)
|
||||
ELSE
|
||||
WRITE(stdout,402) rhoi(1), rhoi(2)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
grho2(2) = grhoi(1,2)**2 + grhoi(2,2)**2 + grhoi(3,2)**2
|
||||
grho_ud = grhoi(1,1) * grhoi(1,2) + &
|
||||
grhoi(2,1) * grhoi(2,2) + &
|
||||
grhoi(3,1) * grhoi(3,2)
|
||||
WRITE(stdout,503) grho2(1), grho_ud, grho2(2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " "
|
||||
ENDIF
|
||||
!
|
||||
!
|
||||
IF (.NOT. DF_OK) THEN
|
||||
|
|
@ -1081,7 +1143,7 @@ ENDIF
|
|||
!
|
||||
ELSE
|
||||
!
|
||||
WRITE(stdout,*) " "
|
||||
IF (test/='gen-benchmark') WRITE(stdout,*) " "
|
||||
!
|
||||
IF (dvxcrr_is_out) CALL print_diff2( 'dvxcrr', dvxcrr1(ii,:,:), dvxcrr2(ii,:,:) )
|
||||
IF (dvxcsr_is_out) CALL print_diff2( 'dvxcsr', dvxcsr1(ii,:,:), dvxcsr2(ii,:,:) )
|
||||
|
|
@ -1098,33 +1160,36 @@ ENDIF
|
|||
!
|
||||
! ... THRESHOLD TEST
|
||||
!
|
||||
IF (mype==root) THEN
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) "--- INPUT THRESHOLD CHECK ---"
|
||||
WRITE(stdout,*) " "
|
||||
IF (mype==root) THEN
|
||||
IF (test(1:4)/='gen-' ) THEN
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) "--- INPUT THRESHOLD CHECK ---"
|
||||
WRITE(stdout,*) " "
|
||||
ENDIF
|
||||
!
|
||||
DO ithr = 1, nthr
|
||||
!
|
||||
rhoi(1:ns) = rho(nnrb+ithr,1:ns) ; grhoi(:,1:ns) = grho(:,nnrb+ithr,1:ns)
|
||||
IF ( test=='xc-benchmark' ) THEN
|
||||
IF ( test=='exe-benchmark' ) THEN
|
||||
rhoi(1:ns)=rho_b(nnrb+ithr,1:ns) ; grhoi(:,1:ns) = grho_b(:,nnrb+ithr,1:ns)
|
||||
ENDIF
|
||||
!
|
||||
IF (.NOT. POLARIZED ) THEN
|
||||
WRITE(stdout,401) rhoi(1)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
WRITE(stdout,501) grho2(1)
|
||||
ELSE
|
||||
WRITE(stdout,402) rhoi(1), rhoi(2)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
grho2(2) = grhoi(1,2)**2 + grhoi(2,2)**2 + grhoi(3,2)**2
|
||||
grho_ud = grhoi(1,1) * grhoi(1,2) + &
|
||||
grhoi(2,1) * grhoi(2,2) + &
|
||||
grhoi(3,1) * grhoi(3,2)
|
||||
WRITE(stdout,503) grho2(1), grho_ud, grho2(2)
|
||||
ENDIF
|
||||
!
|
||||
WRITE(stdout,*) " "
|
||||
IF (test/='gen-benchmark') THEN
|
||||
IF (.NOT. POLARIZED ) THEN
|
||||
WRITE(stdout,401) rhoi(1)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
WRITE(stdout,501) grho2(1)
|
||||
ELSE
|
||||
WRITE(stdout,402) rhoi(1), rhoi(2)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
grho2(2) = grhoi(1,2)**2 + grhoi(2,2)**2 + grhoi(3,2)**2
|
||||
grho_ud = grhoi(1,1) * grhoi(1,2) + &
|
||||
grhoi(2,1) * grhoi(2,2) + &
|
||||
grhoi(3,1) * grhoi(3,2)
|
||||
WRITE(stdout,503) grho2(1), grho_ud, grho2(2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " "
|
||||
ENDIF
|
||||
!
|
||||
IF (.NOT. DF_OK) THEN
|
||||
CALL print_diff( 'Ex', ex1(nnrb+ithr:nnrb+ithr), ex2(nnrb+ithr:nnrb+ithr) )
|
||||
|
|
@ -1152,18 +1217,18 @@ ENDIF
|
|||
!
|
||||
! ... calculate statistics over a large number of points (npoints)
|
||||
!
|
||||
CALL evxc_stats( 'V1x', diff_thr_v_mgga, v1x1, v1x2, aver=v1x_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V2x', diff_thr_v_mgga, v2x1, v2x2, aver=v2x_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V3x', diff_thr_v_mgga, v3x1, v3x2, aver=v3x_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V1c', diff_thr_v_mgga, v1c1, v1c2, aver=v1c_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V2c', diff_thr_v_mgga, v2c1, v2c2, aver=v2c_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V3c', diff_thr_v_mgga, v3c1, v3c2, aver=v3c_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V1x', diff_thr_v_mgga, v1x1, v1x2, v1x_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V2x', diff_thr_v_mgga, v2x1, v2x2, v2x_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V3x', diff_thr_v_mgga, v3x1, v3x2, v3x_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V1c', diff_thr_v_mgga, v1c1, v1c2, v1c_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V2c', diff_thr_v_mgga, v2c1, v2c2, v2c_aver_b(1,:) )
|
||||
CALL evxc_stats( 'V3c', diff_thr_v_mgga, v3c1, v3c2, v3c_aver_b(1,:) )
|
||||
!
|
||||
! ... calculate values over a few benchmark points (nnr_b)
|
||||
!
|
||||
IF (mype == root) THEN
|
||||
!
|
||||
IF ( test=='xc-benchmark') THEN
|
||||
IF ( test=='exe-benchmark') THEN
|
||||
ALLOCATE( v2cm(np,nnr+nthr,ns) )
|
||||
CALL xc_metagcx( nnr_b+nthr, ns, np, rho_b, grho, tau, ex1, &
|
||||
ec1, v1x1, v2x1, v3x1, v1c1, v2cm, v3c1 )
|
||||
|
|
@ -1204,9 +1269,9 @@ ENDIF
|
|||
iout = iout + 1
|
||||
!
|
||||
IF (iout<=10) THEN
|
||||
WRITE(stdout,*) " "
|
||||
IF (test(1:4)/='gen-') WRITE(stdout,*) " "
|
||||
!
|
||||
IF ( test=='xc-benchmark' ) THEN
|
||||
IF ( test=='exe-benchmark' ) THEN
|
||||
WRITE(stdout,909) ii, nnr_b
|
||||
rhoi(1:ns) = rho_b(ii,1:ns) ; grhoi(:,1:ns) = grho_b(:,ii,1:ns)
|
||||
taui(1:ns) = tau_b(ii,1:ns)
|
||||
|
|
@ -1216,21 +1281,23 @@ ENDIF
|
|||
taui(1:ns) = tau(ii,1:ns)
|
||||
ENDIF
|
||||
!
|
||||
IF (.NOT. POLARIZED ) THEN
|
||||
WRITE(stdout,401) rhoi(1)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
WRITE(stdout,501) grho2(1)
|
||||
WRITE(stdout,601) taui(1)
|
||||
ELSE
|
||||
WRITE(stdout,402) rhoi(1), rhoi(2)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
grho2(2) = grhoi(1,2)**2 + grhoi(2,2)**2 + grhoi(3,2)**2
|
||||
grho_ud = grhoi(1,1) * grhoi(1,2) + &
|
||||
grhoi(2,1) * grhoi(2,2) + &
|
||||
grhoi(3,1) * grhoi(3,2)
|
||||
WRITE(stdout,503) grho2(1), grho_ud, grho2(2)
|
||||
WRITE(stdout,602) taui(1), taui(2)
|
||||
ENDIF
|
||||
IF (test/='gen-benchmark') THEN
|
||||
IF (.NOT. POLARIZED ) THEN
|
||||
WRITE(stdout,401) rhoi(1)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
WRITE(stdout,501) grho2(1)
|
||||
WRITE(stdout,601) taui(1)
|
||||
ELSE
|
||||
WRITE(stdout,402) rhoi(1), rhoi(2)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
grho2(2) = grhoi(1,2)**2 + grhoi(2,2)**2 + grhoi(3,2)**2
|
||||
grho_ud = grhoi(1,1) * grhoi(1,2) + &
|
||||
grhoi(2,1) * grhoi(2,2) + &
|
||||
grhoi(3,1) * grhoi(3,2)
|
||||
WRITE(stdout,503) grho2(1), grho_ud, grho2(2)
|
||||
WRITE(stdout,602) taui(1), taui(2)
|
||||
ENDIF
|
||||
ENDIF
|
||||
!
|
||||
IF ( ex_is_out ) CALL print_diff( 'Ex', ex1(ii:ii), ex2(ii:ii) )
|
||||
IF ( ec_is_out ) CALL print_diff( 'Ec', ec1(ii:ii), ec2(ii:ii) )
|
||||
|
|
@ -1254,38 +1321,42 @@ ENDIF
|
|||
! ... THRESHOLD TEST
|
||||
!
|
||||
IF ( mype/=root ) THEN
|
||||
!
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) "--- INPUT THRESHOLD CHECK ---"
|
||||
WRITE(stdout,*) " "
|
||||
!
|
||||
IF (test/='gen-benchmark') THEN
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) "--- INPUT THRESHOLD CHECK ---"
|
||||
WRITE(stdout,*) " "
|
||||
ENDIF
|
||||
!
|
||||
DO ithr = 1, nthr
|
||||
!
|
||||
rhoi(1:ns) = rho(nnrb+ithr,1:ns) ; grhoi(:,1:ns) = grho(:,nnr+ithr,1:ns)
|
||||
taui(1:ns) = tau(nnrb+ithr,1:ns)
|
||||
IF ( test=='xc-benchmark' ) THEN
|
||||
IF ( test=='exe-benchmark' ) THEN
|
||||
rhoi(1:ns) = rho_b(nnrb+ithr,1:ns) ; grhoi(:,1:ns) = grho_b(:,nnrb+ithr,1:ns)
|
||||
taui(1:ns) = tau_b(nnrb+ithr,1:ns)
|
||||
ENDIF
|
||||
!
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,910) ithr, nthr
|
||||
IF (.NOT. POLARIZED ) THEN
|
||||
WRITE(stdout,401) rhoi(1)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
WRITE(stdout,501) grho2(1)
|
||||
WRITE(stdout,601) taui(1)
|
||||
ELSE
|
||||
WRITE(stdout,402) rhoi(1), rhoi(2)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
grho2(2) = grhoi(1,2)**2 + grhoi(2,2)**2 + grhoi(3,2)**2
|
||||
grho_ud = grhoi(1,1) * grhoi(1,2) + &
|
||||
grhoi(2,1) * grhoi(2,2) + &
|
||||
grhoi(3,1) * grhoi(3,2)
|
||||
WRITE(stdout,503) grho2(1), grho_ud, grho2(2)
|
||||
WRITE(stdout,602) taui(1), taui(2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " "
|
||||
!
|
||||
IF (test/='gen-benchmark') THEN
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,910) ithr, nthr
|
||||
IF (.NOT. POLARIZED ) THEN
|
||||
WRITE(stdout,401) rhoi(1)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
WRITE(stdout,501) grho2(1)
|
||||
WRITE(stdout,601) taui(1)
|
||||
ELSE
|
||||
WRITE(stdout,402) rhoi(1), rhoi(2)
|
||||
grho2(1) = grhoi(1,1)**2 + grhoi(2,1)**2 + grhoi(3,1)**2
|
||||
grho2(2) = grhoi(1,2)**2 + grhoi(2,2)**2 + grhoi(3,2)**2
|
||||
grho_ud = grhoi(1,1) * grhoi(1,2) + &
|
||||
grhoi(2,1) * grhoi(2,2) + &
|
||||
grhoi(3,1) * grhoi(3,2)
|
||||
WRITE(stdout,503) grho2(1), grho_ud, grho2(2)
|
||||
WRITE(stdout,602) taui(1), taui(2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " "
|
||||
ENDIF
|
||||
!
|
||||
CALL print_diff( 'Ex', ex1(nnrb+ithr:nnrb+ithr), ex2(nnrb+ithr:nnrb+ithr) )
|
||||
CALL print_diff( 'Ec', ec1(nnrb+ithr:nnrb+ithr), ec2(nnrb+ithr:nnrb+ithr) )
|
||||
|
|
@ -1476,8 +1547,6 @@ SUBROUTINE diff_max( thr, x_qe, x_lxc, max_abs_perc )
|
|||
DO i = 1, nnr
|
||||
!
|
||||
abs_diff = ABS(x_qe(i) - x_lxc(i))
|
||||
!print*, 'dddfe',x_qe(i), x_lxc(i), abs_diff
|
||||
|
||||
perc_diff = calc_perc_diff( thr, x_qe(i), x_lxc(i) )
|
||||
!
|
||||
IF ( abs_diff > abs_diff_prev ) THEN
|
||||
|
|
@ -1550,20 +1619,20 @@ SUBROUTINE print_stat( what, vaver, vmax, vmin, averref )
|
|||
REAL(DP), INTENT(IN) :: vaver(2), vmax(2), vmin(2)
|
||||
REAL(DP), OPTIONAL :: averref
|
||||
!
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) " ", TRIM(what)
|
||||
IF (test=='dft-comparison') THEN
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) " ", TRIM(what)
|
||||
WRITE(stdout,*) "AVR abs: ", vaver(1), " AVR %: ", vaver(2)
|
||||
WRITE(stdout,*) "MAX abs: ", vmax(1), " MAX %: ", vmax(2)
|
||||
WRITE(stdout,*) "MIN abs: ", vmin(1), " MIN %: ", vmin(2)
|
||||
ELSEIF (test=='xc-benchmark') THEN
|
||||
ELSEIF (test=='exe-benchmark') THEN
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) " ", TRIM(what)
|
||||
WRITE(stdout,*) "AVR test: ", vaver(1)
|
||||
WRITE(stdout,*) "AVR ref : ", averref
|
||||
WRITE(stdout,*) "diff : ", vaver(1)-averref
|
||||
ELSEIF (test=='gen-benchmark') THEN
|
||||
WRITE(stdout,*) vaver(1)
|
||||
WRITE(stdout,*) averref
|
||||
WRITE(stdout,*) vaver(1)-averref
|
||||
WRITE(stdout,*) vaver(1)
|
||||
ENDIF
|
||||
!
|
||||
END SUBROUTINE print_stat
|
||||
|
|
@ -1578,43 +1647,59 @@ SUBROUTINE print_diff( what, x_qe, x_lxc, x_ud_qe, x_ud_lxc )
|
|||
REAL(DP), INTENT(IN) :: x_qe(ns), x_lxc(ns)
|
||||
REAL(DP), INTENT(IN), OPTIONAL :: x_ud_qe, x_ud_lxc
|
||||
!
|
||||
WRITE(stdout,*)" "
|
||||
WRITE(stdout,*) what
|
||||
IF (test/='gen-benchmark') THEN
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) what
|
||||
ENDIF
|
||||
!
|
||||
IF ( .NOT. POLARIZED .OR. what(1:1)=='E' ) THEN
|
||||
IF (test=='dft-comparison') THEN
|
||||
WRITE(stdout,101) x_qe(1)
|
||||
WRITE(stdout,201) x_lxc(1)
|
||||
ELSEIF (test=='xc-benchmark') THEN
|
||||
WRITE(stdout,111) x_qe(1)
|
||||
WRITE(stdout,211) x_lxc(1)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,301) ABS(x_qe(1)-x_lxc(1))
|
||||
ELSEIF ( POLARIZED ) THEN
|
||||
IF ( .NOT. PRESENT(x_ud_qe) ) THEN
|
||||
IF ( test=='dft-comparison' ) THEN
|
||||
WRITE(stdout,102) x_qe(1), x_qe(2)
|
||||
WRITE(stdout,202) x_lxc(1), x_lxc(2)
|
||||
ELSEIF (test=='xc-benchmark') THEN
|
||||
WRITE(stdout,112) x_qe(1), x_qe(2)
|
||||
WRITE(stdout,212) x_lxc(1), x_lxc(2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,302) ABS(x_qe(1)-x_lxc(1)), &
|
||||
ABS(x_qe(2)-x_lxc(2))
|
||||
ELSE
|
||||
IF ( test=='dft-comparison' ) THEN
|
||||
WRITE(stdout,103) x_qe(1), x_ud_qe, x_qe(2)
|
||||
WRITE(stdout,203) x_lxc(1), x_ud_lxc, x_lxc(2)
|
||||
ELSEIF (test=='xc-benchmark') THEN
|
||||
WRITE(stdout,113) x_qe(1), x_ud_qe, x_qe(2)
|
||||
WRITE(stdout,213) x_lxc(1), x_ud_lxc, x_lxc(2)
|
||||
IF (test/='gen-benchmark') THEN
|
||||
IF (test=='dft-comparison') THEN
|
||||
WRITE(stdout,101) x_qe(1)
|
||||
WRITE(stdout,201) x_lxc(1)
|
||||
ELSEIF (test=='exe-benchmark') THEN
|
||||
WRITE(stdout,111) x_qe(1)
|
||||
WRITE(stdout,211) x_lxc(1)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,303) ABS(x_qe(1)-x_lxc(1)), &
|
||||
ABS(x_ud_qe-x_ud_lxc), &
|
||||
ABS(x_qe(2)-x_lxc(2))
|
||||
WRITE(stdout,301) ABS(x_qe(1)-x_lxc(1))
|
||||
ELSE
|
||||
WRITE(stdout,*) x_qe(1)
|
||||
ENDIF
|
||||
ELSEIF ( POLARIZED ) THEN
|
||||
IF ( .NOT. PRESENT(x_ud_qe) ) THEN
|
||||
IF (test/='gen-benchmark') THEN
|
||||
IF ( test=='dft-comparison' ) THEN
|
||||
WRITE(stdout,102) x_qe(1), x_qe(2)
|
||||
WRITE(stdout,202) x_lxc(1), x_lxc(2)
|
||||
ELSEIF (test=='exe-benchmark') THEN
|
||||
WRITE(stdout,112) x_qe(1), x_qe(2)
|
||||
WRITE(stdout,212) x_lxc(1), x_lxc(2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,302) ABS(x_qe(1)-x_lxc(1)), ABS(x_qe(2)-x_lxc(2))
|
||||
ELSE
|
||||
WRITE(stdout,*) x_qe(1), x_qe(2)
|
||||
ENDIF
|
||||
ELSE
|
||||
IF (test/='gen-benchmark') THEN
|
||||
IF ( test=='dft-comparison' ) THEN
|
||||
WRITE(stdout,103) x_qe(1), x_ud_qe, x_qe(2)
|
||||
WRITE(stdout,203) x_lxc(1), x_ud_lxc, x_lxc(2)
|
||||
ELSEIF (test=='exe-benchmark') THEN
|
||||
WRITE(stdout,113) x_qe(1), x_ud_qe, x_qe(2)
|
||||
WRITE(stdout,213) x_lxc(1), x_ud_lxc, x_lxc(2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,303) ABS(x_qe(1)-x_lxc(1)), ABS(x_ud_qe-x_ud_lxc), &
|
||||
ABS(x_qe(2)-x_lxc(2))
|
||||
ELSE
|
||||
IF (.NOT.present(x_ud_qe)) THEN
|
||||
WRITE(stdout,*) x_qe(1), x_qe(2)
|
||||
ELSE
|
||||
WRITE(stdout,*) x_qe(1), x_ud_qe, x_qe(2)
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDIF
|
||||
!
|
||||
|
|
@ -1645,32 +1730,40 @@ SUBROUTINE print_diff2( what, dxc_qe, dxc_lxc )
|
|||
CHARACTER(len=*), INTENT(IN) :: what
|
||||
REAL(DP), INTENT(IN) :: dxc_qe(ns,ns), dxc_lxc(ns,ns)
|
||||
!
|
||||
WRITE(stdout,*) " "
|
||||
IF (test/='gen-benchmark') THEN
|
||||
WRITE(stdout,*) " "
|
||||
WRITE(stdout,*) what
|
||||
ENDIF
|
||||
!
|
||||
WRITE(stdout,*) what
|
||||
!
|
||||
IF ( .NOT. POLARIZED ) THEN
|
||||
IF (test=='dft-comparison') THEN
|
||||
WRITE(stdout,101) dxc_qe(1,1)
|
||||
WRITE(stdout,201) dxc_lxc(1,1)
|
||||
IF ( .NOT. POLARIZED ) THEN
|
||||
IF (test/='gen-benchmark') THEN
|
||||
IF (test=='dft-comparison') THEN
|
||||
WRITE(stdout,101) dxc_qe(1,1)
|
||||
WRITE(stdout,201) dxc_lxc(1,1)
|
||||
ELSE
|
||||
WRITE(stdout,111) dxc_qe(1,1)
|
||||
WRITE(stdout,211) dxc_lxc(1,1)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,301) dxc_qe(1,1)-dxc_lxc(1,1)
|
||||
ELSE
|
||||
WRITE(stdout,111) dxc_qe(1,1)
|
||||
WRITE(stdout,211) dxc_lxc(1,1)
|
||||
WRITE(stdout,*) dxc_qe(1,1)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,301) dxc_qe(1,1)-dxc_lxc(1,1)
|
||||
ELSE
|
||||
IF (test=='dft-comparison') THEN
|
||||
WRITE(stdout,103) dxc_qe(1,1), dxc_qe(2,1), dxc_qe(2,2) !, dxc_qe(1,2)
|
||||
WRITE(stdout,203) dxc_lxc(1,1), dxc_lxc(2,1), dxc_lxc(2,2)
|
||||
IF (test/='gen-benchmark') THEN
|
||||
IF (test=='dft-comparison') THEN
|
||||
WRITE(stdout,103) dxc_qe(1,1), dxc_qe(2,1), dxc_qe(2,2) !, dxc_qe(1,2)
|
||||
WRITE(stdout,203) dxc_lxc(1,1), dxc_lxc(2,1), dxc_lxc(2,2)
|
||||
ELSE
|
||||
WRITE(stdout,113) dxc_qe(1,1), dxc_qe(2,1), dxc_qe(2,2) !, dxc_qe(1,2)
|
||||
WRITE(stdout,213) dxc_lxc(1,1), dxc_lxc(2,1), dxc_lxc(2,2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,303) dxc_qe(1,1)-dxc_lxc(1,1), dxc_qe(2,1)-dxc_lxc(2,1), &
|
||||
dxc_qe(2,2)-dxc_lxc(2,2)
|
||||
ELSE
|
||||
WRITE(stdout,113) dxc_qe(1,1), dxc_qe(2,1), dxc_qe(2,2) !, dxc_qe(1,2)
|
||||
WRITE(stdout,213) dxc_lxc(1,1), dxc_lxc(2,1), dxc_lxc(2,2)
|
||||
WRITE(stdout,*) dxc_qe(1,1), dxc_qe(2,1), dxc_qe(2,2)
|
||||
ENDIF
|
||||
WRITE(stdout,*) " --- "
|
||||
WRITE(stdout,303) dxc_qe(1,1)-dxc_lxc(1,1), &
|
||||
dxc_qe(2,1)-dxc_lxc(2,1), &
|
||||
dxc_qe(2,2)-dxc_lxc(2,2)
|
||||
ENDIF
|
||||
!
|
||||
101 FORMAT('dft1: ',F17.14)
|
||||
|
|
@ -1686,25 +1779,6 @@ SUBROUTINE print_diff2( what, dxc_qe, dxc_lxc )
|
|||
!
|
||||
END SUBROUTINE print_diff2
|
||||
!
|
||||
! !---------------------------------------------------------------------
|
||||
! SUBROUTINE calc_stats( thr, x_qe, x_lxc, x_aver, x_max, x_min, nnr_int )
|
||||
! !-------------------------------------------------------------------
|
||||
! !
|
||||
! IMPLICIT NONE
|
||||
! !
|
||||
! REAL(DP), INTENT(IN) :: thr
|
||||
! REAL(DP), INTENT(IN) :: x_qe(nnr), x_lxc(nnr)
|
||||
! REAL(DP), INTENT(OUT) :: x_aver(2), x_max(2), x_min(2)
|
||||
! INTEGER, INTENT(OUT) :: nnr_int
|
||||
! !
|
||||
! CALL diff_average( thr, x_qe, x_lxc, x_aver, nnr_int )
|
||||
! CALL diff_max( thr, x_qe, x_lxc, x_max )
|
||||
! CALL diff_min( thr, x_qe, x_lxc, x_min )
|
||||
! !
|
||||
! RETURN
|
||||
! !
|
||||
! END SUBROUTINE calc_stats
|
||||
!
|
||||
!
|
||||
SUBROUTINE evxc_stats( what, thr, xc_qe, xc_lxc, aver )
|
||||
!
|
||||
|
|
@ -1712,21 +1786,22 @@ SUBROUTINE evxc_stats( what, thr, xc_qe, xc_lxc, aver )
|
|||
!
|
||||
CHARACTER(len=*) :: what
|
||||
REAL(DP), INTENT(IN) :: thr, xc_qe(nnr+nthr,ns)
|
||||
REAL(DP), INTENT(IN), OPTIONAL :: xc_lxc(nnr+nthr,ns), aver(2)
|
||||
REAL(DP), INTENT(IN) :: xc_lxc(nnr+nthr,ns), aver(2)
|
||||
!
|
||||
REAL(DP) :: xc_aver(2,2), xc_max(2,2), xc_min(2,2)
|
||||
!
|
||||
real(dp) :: aver_snd(1), aver_rec(1)
|
||||
integer :: ierr2
|
||||
|
||||
WRITE(stdout,*) " "
|
||||
!
|
||||
IF (test/='gen-benchmark') THEN
|
||||
WRITE(stdout,*) " "
|
||||
IF ( POLARIZED .AND. what(1:1)/='E' ) WRITE(stdout,*) what
|
||||
ENDIF
|
||||
!
|
||||
xc_aver=0.d0
|
||||
xc_max=0.d0
|
||||
xc_min=0.d0
|
||||
!
|
||||
IF ( POLARIZED .AND. what(1:1)/='E' ) WRITE(stdout,*) what
|
||||
!
|
||||
IF ( test=='dft-comparison' ) THEN
|
||||
CALL diff_average( thr, xc_qe(1:nnr,1), xc_lxc(1:nnr,1), xc_aver(:,1), nnr_int )
|
||||
CALL diff_max( thr, xc_qe(1:nnr,1), xc_lxc(1:nnr,1), xc_max(:,1) )
|
||||
|
|
@ -1744,8 +1819,8 @@ SUBROUTINE evxc_stats( what, thr, xc_qe, xc_lxc, aver )
|
|||
!
|
||||
IF ( .NOT. POLARIZED .OR. what(1:1)=='E' ) THEN
|
||||
IF (mype==root) THEN
|
||||
IF (test=='dft-comparison') CALL print_stat( what, xc_aver(:,1), xc_max(:,1), xc_min(:,1) )
|
||||
IF (test=='xc-benchmark') CALL print_stat( what, xc_aver(:,1), xc_max(:,1), xc_min(:,1), aver(1) )
|
||||
IF (test=='dft-comparison') CALL print_stat( what, xc_aver(:,1), xc_max(:,1), xc_min(:,1) )
|
||||
IF (test(5:13)=='benchmark') CALL print_stat( what, xc_aver(:,1), xc_max(:,1), xc_min(:,1), aver(1) )
|
||||
ENDIF
|
||||
ELSE
|
||||
IF ( test=='dft-comparison' ) THEN
|
||||
|
|
@ -1812,14 +1887,15 @@ SUBROUTINE derivxc_stats( what, thr, dxc_qe, dxc_lxc, aver )
|
|||
REAL(DP) :: aver_snd(1), aver_rec(1)
|
||||
INTEGER :: ierr2
|
||||
!
|
||||
WRITE(stdout,*)" "
|
||||
WRITE(stdout,*) what
|
||||
IF (test/='gen-benchmark') THEN
|
||||
WRITE(stdout,*)" "
|
||||
WRITE(stdout,*) what
|
||||
ENDIF
|
||||
!
|
||||
dxc_aver = 0.d0
|
||||
dxc_min=0.d0
|
||||
dxc_max=0.d0
|
||||
|
||||
|
||||
!
|
||||
IF ( test=='dft-comparison' ) THEN
|
||||
CALL diff_average( thr, dxc_qe(1:nnr,1,1), dxc_lxc(1:nnr,1,1), dxc_aver(1:nnr,1), nnr_int )
|
||||
CALL diff_max( thr, dxc_qe(1:nnr,1,1), dxc_lxc(1:nnr,1,1), dxc_max(1:nnr,1) )
|
||||
|
|
@ -1837,7 +1913,7 @@ SUBROUTINE derivxc_stats( what, thr, dxc_qe, dxc_lxc, aver )
|
|||
IF ( .NOT. POLARIZED ) THEN
|
||||
IF (mype==root) THEN
|
||||
IF (test=='dft-comparison') CALL print_stat( what, dxc_aver(1:nnr,1), dxc_max(1:nnr,1), dxc_min(1:nnr,1) )
|
||||
IF (test=='xc-benchmark') CALL print_stat( what, dxc_aver(1:nnrb,1), dxc_max(1:nnrb,1), dxc_min(1:nnrb,1), aver(1) )
|
||||
IF (test(5:13)=='benchmark') CALL print_stat( what, dxc_aver(1:nnrb,1), dxc_max(1:nnrb,1), dxc_min(1:nnrb,1), aver(1) )
|
||||
ENDIF
|
||||
ELSE
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue