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XClib - small changes in test and libxc threshold refinements

This commit is contained in:
fabrizio22 2021-10-12 18:28:13 +02:00
parent 8a9d3751ff
commit e5d3914db6
9 changed files with 182 additions and 143 deletions
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53
XClib/README.TEST
View File

@ -13,7 +13,7 @@ cally if 'QE_ENABLE_TEST' is set to true (default).
---------------------- XC_INFO -----------------------------------
xc_info.x is a small serial program that provides infos on XC
xc_info is a small serial program that provides infos on XC
functionals, both the ones from internal QE library and the ones
from Libxc. Just run the command:
@ -27,16 +27,26 @@ tell if they are currently usable in QE or not.
--------------------- XCLIB_TEST ---------------------------------
xclib_test.x is a testing program for the XClib library routines.
xclib_test is a testing program for the XClib library routines.
Due to the high number of available dfts (including those from
the external library Libxc) and the different parallelization
schemes available already or in experimental phase, this program
is intended to be a tool that helps developers to maintain and
develop XClib by keeping an overview on the available options
in order not to neglect any of them (which is hard to do
by working with test-suite only).
The program generates an xml file with a set of output data produced
according to the test input options.
develop XClib by keeping an overview on all the available options
(which cannot be covered by test-suite only).
The program generates an xml file with a set of XC-output data
produced according to the input options and use it for later
comparison with other differently generated sets of XC-output data.
It first calculates averages of the XC-output data over a large
arbitrary grid (the number of points can be modified by changing the
'npoints' parameter in the code) -this is a 'naive' way to compare
outputs over a large number of points without storing a large amount
of data, however more sophisticated estimates than the arithmetic
averages can be replaced in a second time with minimal effort (and
the grid itself too). Then the same program calculates the XC output
data over a selected number of grid points, including threshold
points and perform the comparison between xml data and current ones.
You can run the program by using commands like:
./xclib_test.x < input_file [ serial ]
@ -47,45 +57,46 @@ different purposes.
An example of input file content is the following:
&INPUT_NAMELIST
test='gen-benchmark'
test='generate'
filename_xml='xctest_data.xml'
dft='pbe'
family='GGA'
nspin=1
polarization='unpolarized'
xc_derivative=.FALSE.
/
The following options have to be set:
The following input options have to be set (capital or lowercase is the same):
- test: 'gen-benchmark' generates the xml file with the benchmark set
of XClib output data. 'exe-benchmark' calculates a set of
XClib output data and compares it with the one in the xml file.
- test: The 'GENERATE' option generates the xml file with the benchmark set
of XClib output data. The 'EXECUTE' option calculates a set of
XClib output data and compares it with the one previously stored
in the xml file.
- filename_xml: the name of the xml file.
- dft: the input functional. Besides the specific functionals, three
other options are available:
- 'all_terms' spans all the available single term functionals
- 'ALL_TERMS' spans all the available single term functionals
of QE (e.g. LDA exchange, LDA correlation, GGA exchange, ...);
- 'all_short' spans all the full dfts (identified by the 'shortnames')
- 'ALL_SHORT' spans all the full dfts (identified by the 'shortnames')
available in XClib, e.g. LDA, PBESOL, PW86PBE, etc.
- 'all_libxc' spans all the available Libxc functionals. Those
- 'ALL_LIBXC' spans all the available Libxc functionals. Those
that are not usable in the current QE version will be skipped
with a notice.
- family: the dft family (needed in order to distinguish those few cases
where LDA terms have the same name of the GGA ones, e.g. B3LP).
If dft='all_...' then input family will be ignored.
If dft='ALL_...' then input family will be ignored.
- polarization: 'unpolarized', 'polarized', 'both'.
- polarization: 'UNPOLARIZED', 'POLARIZED', 'BOTH'.
- xc_derivative: if .TRUE. calculates the derivative terms (needed,
for example, by linear response code) instead of
the ordinary energy+potential output.
the ordinary energy&potential output.
- show_time: if .TRUE. stores WALL time spent by xc-routines during
'gen-' test and shows increment (in percentage) during
'exe-' test.
'GENERATE' test and shows increment (in percentage) during
'EXECUTE' test.
Obviously the program can be used to compare QE and Libxc functionals,
to check differences from one version to another or to check differences

2
XClib/dft_setting_routines.f90
View File

@ -1107,7 +1107,7 @@ CONTAINS
IF ( family==XC_FAMILY_HYB_GGA .OR. family==XC_FAMILY_HYB_MGGA ) THEN
exx_fraction = xc_f03_hyb_exx_coef( xc_func(iid) )
ishybrid = ( exx_fraction /= 0.d0 )
ENDIF
ENDIF
!
n_ext_params(iid) = xc_f03_func_info_get_n_ext_params( xc_info(iid) )
#if (XC_MAJOR_VERSION<=5)

34
XClib/qe_drivers_d_lda_lsda.f90
View File

@ -223,19 +223,25 @@ SUBROUTINE dmxc_lsda( length, rho_in, dmuxc )
!
IF (rhotot(ir) < small) CYCLE
zeta_s = (rho_in(ir,1) - rho_in(ir,2)) / rhotot(ir)
IF (ABS(zeta_s) > 1.0_DP) CYCLE
IF (ABS(zeta_s) >= 1.0_DP) CYCLE
!
! ... exchange
!
rs = ( pi34 / (2.0_DP * rho_in(ir,1)) )**third
CALL slater( rs, ex_s, vx_s )
IF ( rho_in(ir,1)>small ) THEN
rs = ( pi34 / (2.0_DP * rho_in(ir,1)) )**third
CALL slater( rs, ex_s, vx_s )
dmuxc(ir,1,1) = vx_s / (3.0_DP * rho_in(ir,1))
ELSE
ex_s=0.d0 ; vx_s=0.d0
ENDIF
!
dmuxc(ir,1,1) = vx_s / (3.0_DP * rho_in(ir,1))
!
rs = ( pi34 / (2.0_DP * rho_in(ir,2)) )**third
CALL slater( rs, ex_s, vx_s )
!
dmuxc(ir,2,2) = vx_s / (3.0_DP * rho_in(ir,2))
IF ( rho_in(ir,2)>small ) THEN
rs = ( pi34 / (2.0_DP * rho_in(ir,2)) )**third
CALL slater( rs, ex_s, vx_s )
dmuxc(ir,2,2) = vx_s / (3.0_DP * rho_in(ir,2))
ELSE
ex_s=0.d0 ; vx_s=0.d0
ENDIF
!
! ... correlation
!
@ -267,7 +273,7 @@ SUBROUTINE dmxc_lsda( length, rho_in, dmuxc )
(zeta_s**2 - 1.0_DP) * cc
dmuxc(ir,1,2) = dmuxc(ir,2,1)
dmuxc(ir,2,2) = dmuxc(ir,2,2) + aa - (1.0_DP + zeta_s) * bb + &
(1.0_DP + zeta_s)**2 * cc
(1.0_DP + zeta_s)**2 * cc
ENDDO
!
ELSE
@ -289,8 +295,8 @@ SUBROUTINE dmxc_lsda( length, rho_in, dmuxc )
!
! ... THRESHOLD STUFF AND dr(:)
dr(:) = 0.0_DP
zeta(:) = 0.0_dp
zeta_eff(:) = 0.0_dp
zeta(:) = 0.0_DP
zeta_eff(:) = 0.0_DP
DO ir = 1, length
IF (rhotot(ir) > small) THEN
zeta_s = (rho_in(ir,1) - rho_in(ir,2)) / rhotot(ir)
@ -299,8 +305,8 @@ SUBROUTINE dmxc_lsda( length, rho_in, dmuxc )
! smaller zeta
zeta_eff(ir) = SIGN( MIN( ABS(zeta_s), (1.0_DP-2.0_DP*dz(ir)) ), zeta_s )
dr(ir) = MIN( 1.E-6_DP, 1.E-4_DP * rhotot(ir) )
IF (ABS(zeta_s) > 1.0_DP) THEN
rhotot(ir) = 0.d0 ; dr(ir) = 0.d0 ! e.g. vx=vc=0.0
IF (ABS(zeta_s) >= 1.0_DP) THEN
rhotot(ir) = 0._DP ; dr(ir) = 0._DP ! e.g. vx=vc=0.0
ENDIF
ENDIF
ENDDO

4
XClib/test_input_files/exe_test.in
View File

@ -1,6 +1,6 @@
&INPUT_NAMELIST
test='exe-benchmark'
filename_xml='xctest.xml'
test='execute'
filename_xml='xctest_data.xml'
dft='all_terms'
family= ''
polarization='both'

4
XClib/test_input_files/gen_test.in
View File

@ -1,6 +1,6 @@
&INPUT_NAMELIST
test='gen-benchmark'
filename_xml='xctest.xml'
test='generate'
filename_xml='xctest_data.xml'
dft='all_terms'
family= ''
polarization= 'both'

46
XClib/xc_wrapper_d_gga.f90
View File

@ -18,7 +18,7 @@ SUBROUTINE dgcxc( length, sp, r_in, g_in, dvxc_rr, dvxc_sr, dvxc_ss )
USE constants_l, ONLY: e2
USE kind_l, ONLY: DP
USE dft_setting_params, ONLY: igcx, igcc, is_libxc, rho_threshold_gga, &
grho_threshold_gga
grho_threshold_gga, rho_threshold_lda
USE qe_drivers_d_gga
#if defined(__LIBXC)
#include "xc_version.h"
@ -135,8 +135,6 @@ SUBROUTINE dgcxc( length, sp, r_in, g_in, dvxc_rr, dvxc_sr, dvxc_ss )
ENDIF
ENDIF
!
IF (ANY(is_libxc(3:4))) DEALLOCATE( rho_lbxc, sigma )
!
dvxc_rr = 0._DP
dvxc_sr = 0._DP
dvxc_ss = 0._DP
@ -149,14 +147,14 @@ SUBROUTINE dgcxc( length, sp, r_in, g_in, dvxc_rr, dvxc_sr, dvxc_ss )
!
IF ( sp == 1 ) THEN
!
ALLOCATE( sigma(length) )
sigma(:) = g_in(:,1,1)**2 + g_in(:,2,1)**2 + g_in(:,3,1)**2
IF (.NOT. ALLOCATED(sigma)) THEN
ALLOCATE( sigma(length) )
sigma(:) = g_in(:,1,1)**2 + g_in(:,2,1)**2 + g_in(:,3,1)**2
ENDIF
!
CALL dgcxc_unpol( length, r_in(:,1), sigma, vrrx(:,1), vsrx(:,1), vssx(:,1), &
vrrc(:,1), vsrc(:,1), vssc )
!
DEALLOCATE( sigma )
!
ELSEIF ( sp == 2 ) THEN
!
ALLOCATE( vrzc(length,sp) )
@ -180,17 +178,24 @@ SUBROUTINE dgcxc( length, sp, r_in, g_in, dvxc_rr, dvxc_sr, dvxc_ss )
!
ENDIF
!
IF ( is_libxc(3) ) THEN
dvxc_rr(:,1,1) = dvxc_rr(:,1,1) + e2 * v2rho2_x(:)
dvxc_sr(:,1,1) = dvxc_sr(:,1,1) + e2 * v2rhosigma_x(:)*2._DP
dvxc_ss(:,1,1) = dvxc_ss(:,1,1) + e2 * v2sigma2_x(:)*4._DP
ENDIF
!
IF ( is_libxc(4) ) THEN
dvxc_rr(:,1,1) = dvxc_rr(:,1,1) + e2 * v2rho2_c(:)
dvxc_sr(:,1,1) = dvxc_sr(:,1,1) + e2 * v2rhosigma_c(:)*2._DP
dvxc_ss(:,1,1) = dvxc_ss(:,1,1) + e2 * v2sigma2_c(:)*4._DP
ENDIF
DO k = 1, length
IF ( rho_lbxc(k) > small .AND. SQRT(ABS(sigma(k))) > small ) THEN
IF ( is_libxc(3) ) THEN
IF ( rho_lbxc(k)>rho_threshold_lda ) THEN
dvxc_rr(k,1,1) = dvxc_rr(k,1,1) + e2 * v2rho2_x(k)
dvxc_sr(k,1,1) = dvxc_sr(k,1,1) + e2 * v2rhosigma_x(k)*2._DP
ENDIF
dvxc_ss(k,1,1) = dvxc_ss(k,1,1) + e2 * v2sigma2_x(k)*4._DP
ENDIF
IF ( is_libxc(4) ) THEN
IF ( rho_lbxc(k)>rho_threshold_lda ) THEN
dvxc_rr(k,1,1) = dvxc_rr(k,1,1) + e2 * v2rho2_c(k)
dvxc_sr(k,1,1) = dvxc_sr(k,1,1) + e2 * v2rhosigma_c(k)*2._DP
ENDIF
dvxc_ss(k,1,1) = dvxc_ss(k,1,1) + e2 * v2sigma2_c(k)*4._DP
ENDIF
ENDIF
ENDDO
!
ELSEIF ( sp == 2 ) THEN
!
@ -270,7 +275,10 @@ SUBROUTINE dgcxc( length, sp, r_in, g_in, dvxc_rr, dvxc_sr, dvxc_ss )
!
DEALLOCATE( v2rho2_c, v2rhosigma_c, v2sigma2_c )
!
ENDIF
ENDIF
!
IF (ANY(is_libxc(3:4))) DEALLOCATE( rho_lbxc )
IF (ALLOCATED(sigma) ) DEALLOCATE( sigma )
!
ENDIF
!

20
XClib/xc_wrapper_gga.f90
View File

@ -62,7 +62,7 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
REAL(DP), PARAMETER :: pi34 = 0.6203504908994_DP
!
LOGICAL :: POLARIZED
INTEGER :: pol_unpol, eflag
INTEGER :: pol_unpol
#if (XC_MAJOR_VERSION > 4)
INTEGER(8) :: lengthxc
#else
@ -166,9 +166,12 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
!
IF (.NOT. POLARIZED) THEN
DO k = 1, length
ec(k) = ec_lxc(k) * rho_lxc(k) * SIGN(1.0_DP, rho(k,1))
v1c(k,1) = vc_rho(k)
v2c(k,1) = vc_sigma(k)*2.d0
IF ( rho_lxc(k) > rho_threshold_lda ) THEN
ec(k) = ec_lxc(k) * rho_lxc(k) * SIGN(1.0_DP, rho(k,1))
v1c(k,1) = vc_rho(k)
ENDIF
IF ( rho_lxc(k)>small .AND. SQRT(ABS(sigma(k)))>small ) &
v2c(k,1) = vc_sigma(k)*2.d0
ENDDO
ELSE
DO k = 1, length
@ -264,9 +267,12 @@ SUBROUTINE xc_gcx_( length, ns, rho, grho, ex, ec, v1x, v2x, v1c, v2c, v2c_ud )
!
IF (.NOT. POLARIZED) THEN
DO k = 1, length
ex(k) = ex_lxc(k) * rho_lxc(k) * SIGN(1.0_DP, rho(k,1))
v1x(k,1) = vx_rho(k)
v2x(k,1) = vx_sigma(k)*2.d0
xlda_up = 1.0_DP ; xgga_up = 1.0_DP
IF ( rho_lxc(k) <= rho_threshold_lda ) xlda_up = 0.0_DP
IF ( rho_lxc(k)<=small .OR. SQRT(ABS(sigma(k)))<=small ) xgga_up = 0.0_DP
ex(k) = ex_lxc(k) * rho_lxc(k) * SIGN(1.0_DP, rho(k,1)) *xlda_up
v1x(k,1) = vx_rho(k)*xlda_up
v2x(k,1) = vx_sigma(k)*2.d0*xgga_up
ENDDO
ELSE
DO k = 1, length

4
XClib/xc_wrapper_mgga.f90
View File

@ -207,10 +207,10 @@ SUBROUTINE xc_metagcx( length, ns, np, rho, grho, tau, ex, ec, v1x, v2x, v3x, v1
CALL xc_f03_func_set_dens_threshold( xc_func(6), rho_threshold_mgga )
IF (libxc_flags(6,0)==1) THEN
CALL xc_f03_mgga_exc_vxc( xc_func(6), lengthxc, rho_lxc(1), sigma(1), lapl_rho(1), tau_lxc(1), &
ec_lxc(1), vc_rho(1), vc_sigma(1), vlapl_rho(1), vc_tau(1) )
ec_lxc(1), vc_rho(1), vc_sigma(1), vlapl_rho(1), vc_tau(1) )
ELSE
CALL xc_f03_mgga_vxc( xc_func(6), lengthxc, rho_lxc(1), sigma(1), lapl_rho(1), tau_lxc(1), &
vc_rho(1), vc_sigma(1), vlapl_rho(1), vc_tau(1) )
vc_rho(1), vc_sigma(1), vlapl_rho(1), vc_tau(1) )
ec_lxc = 0.d0
ENDIF
!

158
XClib/xclib_test.f90
View File

@ -11,9 +11,9 @@ PROGRAM xclib_test
!==========================================================================
!! Testing program for xc\_lib library in QE:
!
!! * gen-benchmark: stores a set of dft benchmark data on xml file;
!! * exe-benchmark: runs XClib to calculate data and compare them
!! to benchamrk data in xml file.
!! * generate: stores a set of dft benchmark data on xml file;
!! * execute: runs XClib to calculate data and compare them
!! to benchamrk data in xml file.
!
!! Choices:
!
@ -46,9 +46,9 @@ PROGRAM xclib_test
#if defined(__LIBXC)
#include "xc_version.h"
USE xc_f03_lib_m
USE dft_setting_params, ONLY: xc_func, xc_info, xc_kind_error, libxc_flags
USE dft_setting_params, ONLY: xc_info, xc_kind_error, libxc_flags
#endif
USE dft_setting_params, ONLY: is_libxc, exx_fraction
USE dft_setting_params, ONLY: is_libxc
USE dft_setting_routines, ONLY: capital
!
USE qe_dft_list, ONLY: nxc, ncc, ngcx, ngcc, nmeta, n_dft, &
@ -66,7 +66,7 @@ PROGRAM xclib_test
#endif
!
#if defined(__LIBXC)
INTEGER :: major, minor, micro, fkind, n_ext
INTEGER :: major, minor, micro, fkind
#endif
!
INTEGER :: mype, npes, comm, ntgs, root
@ -79,15 +79,15 @@ PROGRAM xclib_test
!
!-------- Grid dim vars --------------------
INTEGER, PARAMETER :: npoints=90000
INTEGER :: nr, nnr, nrpe, nnr_b, nnr_int, nnrbt
INTEGER :: nnrit, nnrbit, nskip
INTEGER :: nr, nnr, nrpe, nnr_b, nnrbt
INTEGER :: is, is_min, is_max
!
!-------- Input vars -----------------------
CHARACTER(LEN=30) :: test, family, fam_init, xc_kind
CHARACTER(LEN=30) :: dft, dft_init, xmldft, xmlfamily
CHARACTER(LEN=15) :: test, family, fam_init
CHARACTER(LEN=30) :: dft, dft_init, xc_kind, xmldft, xmlfamily
CHARACTER(LEN=30) :: polarization, xmlpolarization
CHARACTER(LEN=15) :: input_err=''
CHARACTER(LEN=15) :: input_err_where=''
CHARACTER(LEN=40) :: input_err=''
LOGICAL :: xc_derivative, xmlxc_derivative, show_time
!
!---------- DFT infos -------------------------
@ -112,11 +112,10 @@ PROGRAM xclib_test
REAL(DP) :: fact
REAL(DP) :: aver_thresh = 10.E-8 !^^--- to optimize
!
!---------- Indexes ---------------------------
INTEGER :: id, ii, ns, np, ipol, ithr, nthr, iip, iout, &
iaverout, iavernull, l
!---------- Loop indexes ---------------------------
INTEGER :: id, ii, ns, np, nthr, iip, iout, iaverout, iavernull, l
!
!---------- XClib input vars ------------------
!---------- XC-input vars ------------------
REAL(DP), ALLOCATABLE :: rho(:,:), rho_tz(:,:)
REAL(DP), ALLOCATABLE :: grho(:,:,:), grh(:,:,:)
REAL(DP), ALLOCATABLE :: tau(:,:)
@ -240,6 +239,9 @@ PROGRAM xclib_test
!
READ( stdin, input_namelist )
!
DO i = 1, LEN_TRIM(test)
test(i:i) = capital( test(i:i) )
ENDDO
DO i = 1, LEN_TRIM(dft)
dft(i:i) = capital( dft(i:i) )
ENDDO
@ -251,7 +253,7 @@ PROGRAM xclib_test
ENDDO
IF ( dft(1:4)=='ALL_' ) family = 'ALL'
!
IF ( test(1:4)=='gen-' ) THEN
IF ( test=='GENERATE' ) THEN
!
iunpun = xml_open_file( "./"//TRIM(filename_xml) )
IF ( iunpun == -1 ) RETURN
@ -263,18 +265,18 @@ PROGRAM xclib_test
CALL add_attr( "SPIN", polarization )
CALL xmlw_writetag( "HEADER", "" )
!
ELSEIF ( test(1:4)=='exe-' ) THEN
ELSEIF ( TRIM(test)=='EXECUTE' ) THEN
!
INQUIRE( FILE = filename_xml, exist=found )
IF (.NOT. found ) THEN
ierr=1
CALL xclib_infomsg( 'xclib_test', 'xml data file not found' )
CALL xclib_error( 'xclib_test', 'xml data file not found' )
ENDIF
!
iun = xml_open_file( filename_xml )
IF ( iun==-1 ) THEN
ierr=2
CALL xclib_infomsg( 'xclib_test', 'xml data file not readable' )
CALL xclib_error( 'xclib_test', 'xml data file not readable' )
ENDIF
!
CALL xmlr_opentag( "XCTEST-DATA-SET" )
@ -285,20 +287,25 @@ PROGRAM xclib_test
CALL get_attr( "VXC_DERIVATIVE", xmlxc_derivative )
CALL get_attr( "SPIN", xmlpolarization )
!
IF ( dft(1:4)=='all_' .AND. TRIM(dft) /= TRIM(xmldft) ) input_err = 'dft'
IF ( xmlxc_derivative .NEQV. xc_derivative ) input_err = 'xc_derivative'
IF ( TRIM(xmlpolarization) /= 'BOTH'.AND.polarization /= xmlpolarization ) &
input_err = 'polarization'
IF ( TRIM(input_err) /= '' ) THEN
WRITE(stdout,*) 'ERROR: input mismatch in: ', TRIM(input_err)
STOP
IF ( dft(1:4)=='ALL_' .AND. TRIM(dft)/=TRIM(xmldft) ) input_err_where = 'dft'
IF ( TRIM(xmlpolarization)/='BOTH' .AND. polarization/=xmlpolarization ) &
input_err_where = 'polarization'
IF ( xmlxc_derivative .NEQV. xc_derivative ) input_err_where = 'xc_derivative'
IF ( TRIM(input_err_where) /= '' ) THEN
input_err = 'Input mismatch in: '
WRITE(input_err(20:35), '(a)') input_err_where
CALL xclib_error( 'xclib_test', input_err, 1 )
ENDIF
IF ( TRIM(family) /= TRIM(xmlfamily) ) THEN
WRITE(stdout,*) 'WARNING: input mismatch in FAMILY. The one in the xml file&
&will be considered only.'
WRITE(stdout,*) 'WARNING: input mismatch in FAMILY. The one in the xml &
&file will be considered only.'
family = xmlfamily
ENDIF
!
ELSE
!
CALL xclib_error( 'xclib_test', 'Wrong input test.', 2 )
!
ENDIF
ENDIF
!
@ -347,7 +354,7 @@ PROGRAM xclib_test
proc2node(i) = ii
ENDDO
!
IF ( mype == root .AND. test/='gen-benchmark' ) THEN
IF ( mype == root .AND. test/='GENERATE' ) THEN
WRITE(stdout,*) ; WRITE(stdout,*) ' --- XC_LIB TESTING PROGRAM --- '
WRITE(stdout,*)
WRITE(stdout,*) 'Node list:'
@ -378,17 +385,16 @@ PROGRAM xclib_test
ELSEIF (TRIM(polarization)=='BOTH' ) THEN
is_min = 1 ; is_max = 2
ELSE
WRITE(stdout,*) 'ERROR: unrecognized input polarization.'
STOP
CALL xclib_error( 'xclib_test', 'Wrong input polarization.', 3 )
ENDIF
!
fam_init = family
dft_init = dft
!
n_qe_func = 1
IF (dft=='ALL_TERMS') n_qe_func = nxc+ncc+ngcx+ngcc+nmeta+5
IF (dft=='ALL_SHORT') n_qe_func = n_dft
IF (dft=='ALL_LIBXC') n_qe_func = 999
IF (TRIM(dft)=='ALL_TERMS') n_qe_func = nxc+ncc+ngcx+ngcc+nmeta+5
IF (TRIM(dft)=='ALL_SHORT') n_qe_func = n_dft
IF (TRIM(dft)=='ALL_LIBXC') n_qe_func = 999
!
! ... check QE and Libxc versions used for storing and the current ones
!
@ -400,17 +406,14 @@ PROGRAM xclib_test
WRITE(libxc_version(3:3), '(i1)') minor
WRITE(libxc_version(5:5), '(i1)') micro
#else
IF (dft=='ALL_LIBXC') THEN
WRITE(stdout,*) 'ERROR: Libxc library not linked.'
STOP
ENDIF
IF (dft=='ALL_LIBXC') CALL xclib_error( 'xclib_test','Libxc library not linked.',4 )
#endif
IF ( test=='gen-benchmark' ) THEN
IF ( TRIM(test)=='GENERATE' ) THEN
CALL xmlw_opentag( "QE_Libxc_VERSION_TEST" )
CALL xmlw_writetag( "QE_version", version_number )
CALL xmlw_writetag( "Libxc_version", libxc_version )
CALL xmlw_closetag()
ELSEIF ( test=='exe-benchmark' ) THEN
ELSEIF ( TRIM(test)=='EXECUTE' ) THEN
CALL xmlr_opentag( "QE_Libxc_VERSION_TEST" )
CALL xmlr_readtag( "QE_version", gen_version )
CALL xmlr_readtag( "Libxc_version", libxc_gen_version )
@ -428,7 +431,7 @@ PROGRAM xclib_test
! ... main loop over functionals to test
!
DO id = 1, n_qe_func
DO is = is_min, is_max
DO is = is_min, is_max
!
time = 0.d0
ns = is
@ -473,12 +476,14 @@ PROGRAM xclib_test
!
! ... skipped cases (some need further checks)
!
IF ( TRIM(dft)=='xxxx' .OR. &
TRIM(dft)=='NONE' .OR. &
TRIM(dft)=='META' .OR. &
IF ( TRIM(dft)=='xxxx' .OR. TRIM(dft)=='NONE' ) THEN
IF (mype==root) CALL print_test_status( skipped )
CYCLE
ENDIF
IF ( TRIM(dft)=='META' .OR. &
TRIM(dft)=='PZ+META' .OR. &
TRIM(dft)=='PBE+META' ) THEN
IF (mype==root) CALL print_test_status( skipped )
IF (mype==root .AND. .NOT.xc_derivative) CALL print_test_status( skipped )
CYCLE
ENDIF
#if !defined(__LIBXC)
@ -500,7 +505,7 @@ PROGRAM xclib_test
!
CALL xclib_set_dft_from_name( dft )
!
LDA = .FALSE. ; GGA = .FALSE. ; MGGA= .FALSE.
LDA = .FALSE. ; GGA = .FALSE. ; MGGA = .FALSE.
!
iexch1 = xclib_get_ID('LDA','EXCH')
icorr1 = xclib_get_ID('LDA','CORR')
@ -524,6 +529,11 @@ PROGRAM xclib_test
CALL xclib_finalize_libxc()
CYCLE
ENDIF
IF ( xc_derivative .AND. ANY(libxc_flags(:,2)==0) ) THEN
CALL print_test_status( skipped )
CALL xclib_finalize_libxc()
CYCLE
ENDIF
!
IF (dft_init=='ALL_LIBXC') THEN
fkind=-10
@ -540,7 +550,7 @@ PROGRAM xclib_test
ENDIF
ENDIF
#else
IF (xclib_dft_is_libxc('ANY')) THEN
IF (xclib_dft_is_libxc( 'ANY' )) THEN
CALL print_test_status( skipped3 )
CYCLE
ENDIF
@ -618,13 +628,14 @@ PROGRAM xclib_test
np = 1
IF (ns==2) np = 3
!
! ... number of averages to calculate
IF (.NOT.xc_derivative) THEN
IF ( LDA ) naver = ns+1
IF ( LDA .AND. TRIM(xc_kind)=='XC') naver = 2*ns+2
IF ( GGA .AND. TRIM(xc_kind)=='X') naver = 2*ns+1
IF ( GGA .AND. TRIM(xc_kind)=='C') naver = 3*ns+np
IF ( GGA .AND. TRIM(xc_kind)=='X' ) naver = 2*ns+1
IF ( GGA .AND. TRIM(xc_kind)=='C' ) naver = 3*ns+np
IF ( GGA .AND. TRIM(xc_kind)=='XC') naver = 4*ns+np
IF ( MGGA ) naver = 8
IF ( MGGA ) naver = 6*ns+2
ELSE
IF ( LDA ) naver = np
IF ( GGA ) naver = 3*np
@ -670,7 +681,7 @@ PROGRAM xclib_test
!
! ... dft2 output / benchmark data arrays
!
IF ( test == 'exe-benchmark' ) THEN
IF ( TRIM(test)=='EXECUTE' ) THEN
IF (.NOT. xc_derivative) ALLOCATE( ex2(nnrbt), ec2(nnrbt) )
!
IF ( LDA .OR. GGA ) THEN
@ -703,7 +714,7 @@ PROGRAM xclib_test
!
nlen1 = LEN(TRIM(dft))
nlen2 = LEN(TRIM(family))
IF ( dft_init=='ALL_TERMS' .OR. dft_init(1:4)/='ALL_') THEN
IF ( dft_init=='ALL_TERMS' .OR. dft_init(1:4)/='ALL_' ) THEN
WRITE(xc_data(9:8+nlen1),'(a)') dft(1:nlen1)
WRITE(xc_data(14:13+nlen2),'(a)') family(1:nlen2)
IF (is==1) WRITE(xc_data(18:30),'(a)') 'UNP'
@ -716,7 +727,7 @@ PROGRAM xclib_test
!
! ... read data set from xml file
!
IF (test=='exe-benchmark' .AND. mype==root) THEN
IF (test=='EXECUTE' .AND. mype==root) THEN
CALL xmlr_opentag( TRIM(xc_data), tag_err )
IF (tag_err==0) THEN
CALL xmlr_readtag( "time_tot", time_tot2 )
@ -888,7 +899,7 @@ PROGRAM xclib_test
!
! --- THRESHOLD POINTS ---
!
IF (mype==root .AND. test(5:13)=='benchmark') THEN
IF (mype==root) THEN
rho(nnr_b+1,1) = thresh_lda/3.0_DP
IF (.NOT. POLARIZED) rho_tz(nnr_b+1,1) = rho(nnr_b+1,1)
IF ( POLARIZED ) THEN
@ -1028,7 +1039,7 @@ PROGRAM xclib_test
!
! ... store data set in xml file
!
IF (test=='gen-benchmark' .AND. mype==root) THEN
IF (TRIM(test)=='GENERATE' .AND. mype==root) THEN
CALL xmlw_opentag( TRIM(xc_data) )
CALL xmlw_writetag( "time_tot", time_tot1 )
IF (.NOT. xc_derivative) THEN
@ -1284,7 +1295,7 @@ PROGRAM xclib_test
ENDDO
ENDIF
!
IF ( test(1:4)=='exe-' ) THEN
IF ( TRIM(test)=='EXECUTE' ) THEN
IF (iout+iaverout/=0) CALL print_test_status( failed )
IF (iout+iaverout==0) THEN
IF (iavernull/=naver) CALL print_test_status( passed )
@ -1336,7 +1347,7 @@ PROGRAM xclib_test
!
! ... set2 output / benchmark data arrays
!
IF ( test == 'exe-benchmark' ) THEN
IF ( TRIM(test)=='EXECUTE' ) THEN
IF (.NOT. xc_derivative) DEALLOCATE( ex2, ec2 )
!
IF ( LDA .OR. GGA ) THEN
@ -1365,8 +1376,8 @@ PROGRAM xclib_test
ENDDO ! end of main loop over dfts
!
IF (mype==root) THEN
IF (test(1:4)=='exe-') CALL xmlr_closetag()
IF (test(1:4)=='gen-') CALL xmlw_closetag()
IF (TRIM(test)=='EXECUTE' ) CALL xmlr_closetag()
IF (TRIM(test)=='GENERATE') CALL xmlw_closetag()
!
CALL xml_closefile( )
ENDIF
@ -1375,15 +1386,12 @@ PROGRAM xclib_test
402 FORMAT('rho(up,down): ',F17.14,4x,F17.14)
!
501 FORMAT('grho2: ',F17.14)
502 FORMAT('grho2(uu,dd): ',F17.14,4x,F17.14)
503 FORMAT('grho2(uu,ud,dd): ',F17.14,4x,F17.14,4x,F17.14)
!
601 FORMAT('tau: ',F17.14)
602 FORMAT('tau(up,down): ',F17.14,4x,F17.14)
!
909 FORMAT('grid-point: ',I5,' of ',I5)
910 FORMAT('threshold-point: ',I4,' of ',I4)
911 FORMAT(' TOTAL VALUES OVER ',I5,' POINTS')
!
DEALLOCATE( proc_name )
DEALLOCATE( node_name )
@ -1513,10 +1521,10 @@ PROGRAM xclib_test
!-------------------------------------------------------------------------
SUBROUTINE evxc_stats( what, xc_1, aver )
!------------------------------------------------------------------------
!! If test=exe-benchmark calculates difference between total energy
!! If test=execute calculates difference between total energy
!! and potential calculated over npoints k-points and values taken from
!! benchmark data file.
!! If test=gen-benchmark calculates the total energy and potential
!! If test=generate calculates the total energy and potential
!! over npoints k-points.
!
IMPLICIT NONE
@ -1541,7 +1549,7 @@ PROGRAM xclib_test
IF (what(1:1)=='V') thr = diff_thr_vmgga
ENDIF
!
!IF (mype==root .AND. TRIM(test)=='exe-benchmark') THEN
!IF (mype==root .AND. TRIM(test)=='EXECUTE') THEN
! WRITE(stdout,*) " "
! IF ( POLARIZED .AND. what(1:1)/='E' ) WRITE(stdout,*) TRIM(what)
!ENDIF
@ -1558,7 +1566,7 @@ PROGRAM xclib_test
#endif
!
IF ( .NOT. POLARIZED .OR. what(1:1)=='E' ) THEN
IF (mype==root .AND. test(1:4)=='exe-') CALL print_aver( what, xc_aver(:,1), aver(1) )
IF (mype==root .AND. TRIM(test)=='EXECUTE') CALL print_aver( what, xc_aver(:,1), aver(1) )
ELSE
xc_aver(1,2) = SUM(xc_1(1:nnr,2))/npoints
!
@ -1579,18 +1587,18 @@ PROGRAM xclib_test
v2c_ud1_aver(1) = aver_recu
#endif
!
IF (mype==root .AND. test(1:4)=='exe-') CALL print_aver( what, &
IF (mype==root .AND. TRIM(test)=='EXECUTE') CALL print_aver( what, &
v2c_ud1_aver, v2c_aver(1,3), 'cross' )
ENDIF
!
IF (mype==root .AND. test(1:4)=='exe-') THEN
IF (mype==root .AND. TRIM(test)=='EXECUTE') THEN
CALL print_aver( what, xc_aver(:,1), aver(1), 'up' )
CALL print_aver( what, xc_aver(:,2), aver(2), 'down' )
ENDIF
!
ENDIF
!
IF (test=='gen-benchmark') THEN
IF (TRIM(test)=='GENERATE') THEN
aver = xc_aver(1,:)
IF (TRIM(what)=='V2c'.AND.GGA.AND.ns==2) v2c_aver(1,3)=v2c_ud1_aver(1)
ENDIF
@ -1630,8 +1638,8 @@ PROGRAM xclib_test
#endif
!
IF ( .NOT. POLARIZED ) THEN
IF (mype==root .AND. test(1:4)=='exe-') CALL print_aver( what, &
dxc_aver(1:nnr_b,1), aver(1) )
IF (mype==root .AND. TRIM(test)=='EXECUTE') CALL print_aver( what, &
dxc_aver(1:nnr_b,1), aver(1) )
ELSE
dxc_aver(1,2) = SUM(dxc_qe(1:nnr,1,2))/DBLE(npoints)
!
@ -1650,7 +1658,7 @@ PROGRAM xclib_test
dxc_aver(1:1,3) = aver_rec
#endif
!
IF (mype==root .AND. test(1:4)=='exe-') THEN
IF (mype==root .AND. TRIM(test)=='EXECUTE') THEN
CALL print_aver( what, dxc_aver(:,1), aver(1), 'up-up' )
CALL print_aver( what, dxc_aver(:,2), aver(2), 'up-down' )
CALL print_aver( what, dxc_aver(:,3), aver(3), 'down-down' )
@ -1658,7 +1666,7 @@ PROGRAM xclib_test
!
ENDIF
!
IF (test=='gen-benchmark') aver(1:np) = dxc_aver(1,:)
IF (TRIM(test)=='GENERATE') aver(1:np) = dxc_aver(1,:)
!
RETURN
!
@ -1735,7 +1743,7 @@ PROGRAM xclib_test
CHARACTER(LEN=115) :: test_output_exe
INTEGER :: j, id_term
!
IF (test=='gen-benchmark') THEN
IF (TRIM(test)=='GENERATE') THEN
test_output_gen = ''
IF (dft_init=='ALL_TERMS') THEN
DO j = 1, 6
@ -1752,7 +1760,7 @@ PROGRAM xclib_test
WRITE(test_output_gen(19:54), '(a)') TRIM(dft)
WRITE(test_output_gen(56:),'(a)') TRIM(status)
WRITE(stdout,*) test_output_gen
ELSEIF (test=='exe-benchmark') THEN
ELSEIF (TRIM(test)=='EXECUTE') THEN
test_output_exe = ''
IF (dft_init=='ALL_TERMS') THEN
DO j = 1, 6