Merge branch 'merge_develop_qe68' into 'master'

Final merge of develop before qe-6.8 release See merge request QEF/q-e!1508
QEF · Jul 19, 2021 · 03a7fa6 · 03a7fa6
2 parents 9140bc3 + 68e7d33
commit 03a7fa6
Show file tree

Hide file tree

Showing 11 changed files with 43 additions and 22 deletions.
diff --git a/CPV/src/gram.f90 b/CPV/src/gram.f90
@@ -74,8 +74,6 @@ SUBROUTINE gram_bgrp( betae, bec_bgrp, nkbx, cp_bgrp, ngwx )
             anorm = cscnorm( bec_bgrp, cp_bgrp, ibgrp_i, nbspx_bgrp )
             cp_bgrp(:,ibgrp_i) = cp_bgrp(:,ibgrp_i) / anorm
             bec_bgrp(:,ibgrp_i) = bec_bgrp(:,ibgrp_i) / anorm
-            !CALL dscal( 2*ngw, 1.0d0/anorm, cp_bgrp(1,ibgrp_i), 1 )
-            !CALL dscal( nkbx, 1.0d0/anorm, bec_bgrp(1,ibgrp_i), 1 )
          END IF
       END DO
       END DO
@@ -208,16 +206,11 @@ SUBROUTINE gracsc_bgrp( i, csc, iss, nk )
       IF(  ibgrp_i > 0 ) THEN
          DO ia = 1, nat
             is = ityp(ia)
-            IF( upf(is)%tvanp ) THEN
-               DO iv=1,nh(is)
-                  inl=ofsbeta(ia)+iv
-                  bec_tmp(inl) = 2.d0 * DDOT( 2*ngw, cp_bgrp(1,ibgrp_i), 1, betae(1,inl), 1) &
-                                 - g0 * DBLE(cp_bgrp(1,ibgrp_i) * CONJG(betae(1,inl)))
-               END DO
-            ELSE
-               inl= ofsbeta(ia)
-               bec_tmp( inl + 1: inl + nh(is) ) = 0.0d0
-            END IF
+            DO iv=1,nh(is)
+               inl=ofsbeta(ia)+iv
+               bec_tmp(inl) = 2.d0 * DDOT( 2*ngw, cp_bgrp(1,ibgrp_i), 1, betae(1,inl), 1) &
+                              - g0 * DBLE(cp_bgrp(1,ibgrp_i) * CONJG(betae(1,inl)))
+            END DO
          END DO
          CALL mp_sum( bec_tmp, intra_bgrp_comm )  ! parallel sum over G vectors within a band group
          bec_bgrp( : , ibgrp_i ) = bec_tmp( : )

diff --git a/Doc/user_guide.tex b/Doc/user_guide.tex
@@ -524,7 +524,7 @@ \subsection{Building with \make}
 \texttt{LIBDIRS}&     extra directories where to search for libraries\\
 \end{tabular}\\
 (note that \texttt{F90} is an ``historical'' name -- we actually use
-Fortran 2003 -- and that it should be used only together with option
+Fortran 2008 -- and that it should be used only together with option
 \texttt{--disable-parallel}. In fact, the value of F90 must be
 consistent with the parallel Fortran compiler which is determined by
 \configure\ and stored in the \texttt{MPIF90} variable).

diff --git a/LAXlib/CMakeLists.txt b/LAXlib/CMakeLists.txt
@@ -107,4 +107,6 @@ if(QE_ENABLE_TEST)
     add_unit_test(test_qe_lax-r1-t3 1 3 $<TARGET_FILE:qe_lax_test>)
     add_unit_test(test_qe_lax-r4-t1 4 1 $<TARGET_FILE:qe_lax_test>)
     add_unit_test(test_qe_lax-r9-t2 9 2 $<TARGET_FILE:qe_lax_test>)
+
+    add_subdirectory(tests)
 endif(QE_ENABLE_TEST)
diff --git a/LAXlib/tests/CMakeLists.txt b/LAXlib/tests/CMakeLists.txt
@@ -0,0 +1,12 @@
+qe_add_executable(test_qe_lax_lapack_zdotc test_lapack_zdotc.f90)
+set_target_properties(test_qe_lax_lapack_zdotc
+    PROPERTIES
+        OUTPUT_NAME test_qe_lax_lapack_zdotc.x
+        RUNTIME_OUTPUT_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/../bin)
+target_link_libraries(test_qe_lax_lapack_zdotc
+    PRIVATE
+        qe_openmp_fortran
+        qe_mpi_fortran
+        qe_lapack)
+
+add_unit_test(test_qe_lapack_zdotc 1 1 $<TARGET_FILE:test_qe_lax_lapack_zdotc>)
diff --git a/LAXlib/tests/test_lapack_zdotc.f90 b/LAXlib/tests/test_lapack_zdotc.f90
@@ -0,0 +1,18 @@
+program test
+  implicit none
+  complex*16 :: a(2), b(2)
+  complex*16 res
+  complex*16, external :: ZDOTC
+
+  a(1) = (-9.6224246089610388d-2, 3.2442340359108593d-3)
+  a(2) = (-0.9037769140058165, 3.2441868631152768d-3)
+
+  b(1) = (-0.9999890875238262, -5.3357405582201908d-7)
+  b(2) = (-0.9999998761616069, 4.3341267956954060d-8)
+
+  res = ZDOTC(2, a, 1, b, 1)
+  if (ABS(res - (1.0000000308637980,6.48839729724212839E-003)) >= 1.d-6) then
+     write(*,*) "zdotc check failed. Expected (1.0000000308637980,6.48839729724212839E-003) but got ", res
+     stop 1
+  endif
+end program
diff --git a/PP/src/pw2bgw.f90 b/PP/src/pw2bgw.f90
@@ -4891,7 +4891,6 @@ SUBROUTINE write_vhub_g (output_file_name, diag_nmin, diag_nmax, offdiag_nmin, o
   complex (DP), allocatable :: hc(:,:)
   integer :: nspin_
   integer :: kdim, kdmx
-  COMPLEX (DP) :: zdotc
   integer :: ldim, is1, ibnd, i, na, m1, nt
   character(LEN=20) :: ik_string, ib_string, is_string
 

diff --git a/QEHeat/src/project.f90 b/QEHeat/src/project.f90
@@ -64,8 +64,6 @@ subroutine project(ipol, dvpsi_save, save_dvpsi)
       ! the desired convergence of linter
       logical :: conv_root
       ! true if convergence has been achieved
-      COMPLEX(DP), EXTERNAL :: zdotc
-      real(DP), EXTERNAL ::ddot
       real(DP) ::emme(nbnd, nbnd)
 !     logical ::l_test, exst
 

diff --git a/TDDFPT/src/lr_Opsi_magnons.f90 b/TDDFPT/src/lr_Opsi_magnons.f90
@@ -60,7 +60,6 @@ SUBROUTINE lr_Opsi_magnons (ik, ip, dOpsi)
   COMPLEX(DP) :: Tevc(npol*npwx,nbnd)       ! T-rev op. applied to u_{-k}
   COMPLEX(DP) :: Tevq(npol*npwx,nbnd)       ! T-rev op. applied to u_{-k-Q}
   !
-  COMPLEX(DP), EXTERNAL :: zdotc
   INTEGER :: ibnd1, ibnd2 
   !
   CALL start_clock ('lr_Opsi_magnons') 

diff --git a/XClib/xc_input_params_mod.f90 b/XClib/xc_input_params_mod.f90
@@ -101,14 +101,14 @@ MODULE dft_par_mod
     INTEGER :: beefvdw = 0
     !! Index for vdw term of BEEF
     !
-    INTEGER, PARAMETER :: nxc=8, ncc=10, ngcx=46, ngcc=13, nmeta=6
+    INTEGER, PARAMETER :: nxc=8, ncc=12, ngcx=46, ngcc=13, nmeta=6
     CHARACTER(LEN=4) :: exc, corr, gradx, gradc, meta
     DIMENSION :: exc(0:nxc), corr(0:ncc), gradx(0:ngcx), gradc(0:ngcc), &
                  meta(0:nmeta)
     !
     DATA exc  / 'NOX', 'SLA', 'SL1', 'RXC', 'OEP', 'HF', 'PB0X', 'B3LP', 'KZK' /
     DATA corr / 'NOC', 'PZ', 'VWN', 'LYP', 'PW', 'WIG', 'HL', 'OBZ', &
-                'OBW', 'GL' , 'KZK' /
+                'OBW', 'GL' , 'KZK', 'xxxx', 'B3LP' /
     !
     DATA gradx / 'NOGX', 'B88',  'GGX',  'PBX',  'REVX', 'HCTH', 'OPTX', &
                  'xxxx', 'PB0X', 'B3LP', 'PSX',  'WCX',  'HSE',  'RW86', 'PBE', &

diff --git a/test-suite/userconfig.tmp b/test-suite/userconfig.tmp
@@ -93,12 +93,12 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
               (1.0e-5, 1.0e-5, 'q1'),
               (1.0e-5, 1.0e-5, 'dos1'),
               (1.0e-3, 5.0e-3, 'e2'),
-              (1.5   , 2.0e-1, 'rsig'),
+              (5.0   , 2.0e-1, 'rsig'),
               (1.5   , 5.0e-1, 'isig'),
               (1.0e-2, 1.0e-2, 'rpi'),
               (1.0e-2, 1.0e-2, 'ipi'),
               (   100,   None, 'z1'),    # Unstable on unconverged grids.
-              (1.0e-2,   None, 'lam'),
+              (2.0e-2,   None, 'lam'),
               (1.0e-5, 1.0e-5, 'lambda'),
               (7.0e-1,   None, 'lambda_tr'),
               (1.0e-2,   None, 'gamma'),

diff --git a/upflib/ylmr2_gpu.f90 b/upflib/ylmr2_gpu.f90
@@ -6,7 +6,7 @@
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
 #define __PGI_1910_WORKAROUND
-! use the CUDA Kernel version insetad of the simple  CUF version
+! use the CUDA Kernel version instead of the simple  CUF version
 ! that for some obscure reason crashes on (obsolescent) PGI v.19.10
 
 module ylmr2_gpum