Merge branch 'master' into eric-features

.github/workflows/github_actions.yml

@@ -41,15 +41,22 @@ jobs:
             mpi_impl: mpich
             nwchem_modules: "qmandpw qmd"
         include:
-          - os: ubuntu-18.04
+          - os: ubuntu-latest
             experimental: true
             mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "all"
+            fc: gfortran
+            blas: "internal"
+          - os: ubuntu-18.04
+            experimental: false
+            mpi_impl: mpich
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: gfortran-11
             cc: gcc-11
           - os: ubuntu-20.04
-            experimental: true
+            experimental: false
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tce"
@@ -237,13 +244,6 @@ jobs:
             nwchem_modules: "qmandpw qmd"
             fc: ifort
             use_openmp: 2
-          - os: ubuntu-latest
-            experimental: true
-            mpi_impl: mpich
-            armci_network: MPI-TS
-            nwchem_modules: "tinyqmpw"
-            fc: gfortran
-            blas: "internal"
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}

.gitlab-ci.yml

@@ -96,6 +96,7 @@ variables:
     - export NWCHEM_TOP=$CI_PROJECT_DIR
     - source /opt/intel/oneapi/setvars.sh
     - export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_ifx
+    - export PYTHONVERSON=3.8
     - export FC=ifx
 
 .flang_template: &flang_sourcing

QA/doqmtests.mpi

@@ -81,13 +81,9 @@ np_small=$(get_limit $np 32)
 ./runtests.mpi.unix procs $np_small pspw
 ./runtests.mpi.unix procs $np pspw_SiC
 ./runtests.mpi.unix procs $np pspw_blyp_h2o
-./runtests.mpi.unix procs $np pspw_vs98_h2o
 ./runtests.mpi.unix procs $np pspw_revpbe_h2o
 ./runtests.mpi.unix procs $np pspw_pbesol_h2o
-./runtests.mpi.unix procs $np pspw_pbe0_h2o
-./runtests.mpi.unix procs $np pspw_hse_h2o
 ./runtests.mpi.unix procs $np pspw_tpss03_h2o
-./runtests.mpi.unix procs $np pspw_scan_h2o
 ./runtests.mpi.unix procs $np pspw_acm_h2o
 ./runtests.mpi.unix procs $np pspw_becke97_h2o
 ./runtests.mpi.unix procs $np pspw_becke98_h2o
@@ -98,8 +94,12 @@ np_small=$(get_limit $np 32)
 ./runtests.mpi.unix procs $np pspw_mpw1k_h2o 
 ./runtests.mpi.unix procs $np pspw_sogga_h2o
 ./runtests.mpi.unix procs $np pspw_sogga11-x_h2o
-./runtests.mpi.unix procs $np pspw_b3lyp_h2o
 ./runtests.mpi.unix procs $np pspw_beef_h2o
+./runtests.mpi.unix procs $np pspw_b3lyp_h2o
+./runtests.mpi.unix procs $np pspw_vs98_h2o
+./runtests.mpi.unix procs $np pspw_pbe0_h2o
+./runtests.mpi.unix procs $np pspw_hse_h2o
+./runtests.mpi.unix procs $np pspw_scan_h2o
 np_small=$(get_limit $np 64)
 ./runtests.mpi.unix procs $np_small pspw_md
 ./runtests.mpi.unix procs $np_small paw

QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw

@@ -1,8 +1,9 @@
 echo
+set int:cando_txs f
 
 start au2-sarc-zora-mp
 
-geometry noautoz units angstrom
+geometry
  Au   0.00000000     0.00000000    -1.25
  Au   0.00000000     0.00000000     1.25
 end
@@ -104,15 +105,11 @@ Au    F
       0.3738410000           1.0000000        
 end
 
-set dft:no_prune T
-set dft:job_grid_acc 1d-20
-set dft:tol_rho 1d-30
 
 dft
- grid lebedev Au 350 10
+grid fine
  xc b3lyp
- maxiter 100
- tolerances tight
+ convergence energy 1d-8
 end
 
 driver

QA/tests/dft_feco5/dft_feco5.nw

@@ -30,6 +30,7 @@ basis "cd basis"
 end
 
 dft
+convergence energy 1d-9
 end
 title  "case t19 --- Default DFT (energy)"
 task dft energy

src/NWints/api/int_1estv.F

@@ -978,7 +978,6 @@ c
       onw1e_ok = cando_nw_1e(i_basis,ish,0)
      &    .and. cando_nw_1e(j_basis,jsh,0)
 c
-      !write(*,*) " *** int_1eefc ",ohnd_ok,onw_ok,onw1e_ok
 
       if (orel) then
         call rel_onel (
@@ -1343,7 +1342,6 @@ c
       onw1e_ok = cando_nw_1e(i_basis,ish,0)
      &    .and. cando_nw_1e(j_basis,jsh,0)
 
-      write(*,*) " *** int_1eefc1",ohnd_ok, onw_ok, onw1e_ok
 c
 c     get external charges here (MV)
 c     ------------------------------

src/ddscf/rohf_fock.F

@@ -19,6 +19,7 @@
 #include "zora.fh"
 #include "crohf.fh"
 #include "frozemb.fh"
+#include "inp.fh"
 c     
 c     Build fock matrices and energies for ROHF wavefunction
 c     
@@ -67,7 +68,7 @@ c
 c     JEM DIM/QM
       integer g_vdim
       logical ldimqm
-      logical noskew_uhf
+      character*32 theory
 c
 c     Initialise
 c     
@@ -148,12 +149,14 @@ c     One-electron integrals and energies
 c     
       call ga_zero(g_hcore)
       call int_1e_ga(basis, basis, g_hcore, 'kinetic', oskel) ! kinetic
+      if (.not. rtdb_cget(rtdb, 'task:theory', 1, theory))
+     $     call errquit('rohf_fock: theory not specified',555,
+     &     INPUT_ERR)
       if (do_zora .and. .not. (do_NonRel)) then
-c     is rohf() called from cphf_solve2 (say from hnd_hyperfine_zora)?
-c     hack: use 'cphf:skew' to check this condition
-         if (.not. rtdb_get(rtdb, 'cphf:skew', mt_log, 1,
-     $        noskew_uhf)) then
-            call errquit('ZORA not available yet for SCF ',0,CAPMIS_ERR)
+         if (theory(1:inp_strlen(theory)).ne.'dft') then
+            if (ga_nodeid().eq.0) write(luout,*)' theory is ',
+     T           theory(1:inp_strlen(theory)),'!'
+            call errquit('ZORA available only for DFT ',0,CAPMIS_ERR)
          endif
         call ga_dadd(1.d0,g_hcore,1.d0,g_zora_Kinetic(1),g_hcore) ! zora kinetic
       endif

src/ddscf/uhf.F

@@ -652,6 +652,8 @@ c
 #include "zora.fh"
 #include "frozemb.fh"
 #include "cosmo.fh"
+#include "inp.fh"
+#include "stdio.fh"
 c     
 c     $Id$
 c
@@ -1042,11 +1044,13 @@ c      call ga_zero(g_hcore)
 c
       call int_1e_ga(basis, basis, g_a_hcore, 'kinetic', oskel)  ! kinetic
       if (do_zora .and. .not.(do_NonRel)) then
-c     is uhf() called from cphf_solve2 (say from hnd_hyperfine_zora)?
-c     hack: use 'cphf:skew' to check this condition
-         if (.not. rtdb_get(rtdb, 'cphf:skew', mt_log, 1,
-     $        noskew_uhf)) then
-            call errquit('ZORA not available yet for SCF ',0,CAPMIS_ERR)
+         if (.not. rtdb_cget(rtdb, 'task:theory', 1, theory))
+     $        call errquit('uhf: theory not specified',555,
+     &        INPUT_ERR)
+         if (theory(1:inp_strlen(theory)).ne.'dft') then
+            if (ga_nodeid().eq.0) write(luout,*)' theory is ',
+     T           theory(1:inp_strlen(theory)),'!'
+            call errquit('ZORA available only for DFT ',0,CAPMIS_ERR)
          endif
         call ga_dadd(1.d0,g_a_hcore,1.d0,g_zora_Kinetic(1),g_a_hcore) ! zora kinetic
       endif

src/optim/mepgs/mepgs_drv.F

@@ -982,6 +982,7 @@ c
       stpang = mepgs_cosang(abvec, bcvec, .true.)
 c
       grms = 0d0
+c      ogrms = 0d0
       srms = 0d0
       gmax  = 0d0
       smax  = 0d0

src/util/util_gpu_affinity.F

@@ -21,7 +21,7 @@
       ! user prescribes how many to use
       call util_getenv('NWCHEM_OPENACC_USE_NGPUS',char_use_ngpus)
       if (me.eq.0) then
-        print*,'CU NWCHEM_OPENACC_USE_NGPUS=',trim(char_use_ngpus)
+        write(6,701) 'CU NWCHEM_OPENACC_USE_NGPUS=',trim(char_use_ngpus)
       endif
       if (len(trim(char_use_ngpus)).gt.0) then
         read(char_use_ngpus,'(i255)') use_ngpus
@@ -48,6 +48,7 @@
         write(6,700) 'ga_nodeid',me
         write(6,700) 'my_gpu   ',my_gpu
   700   format('CU ',a12,'=',i5)
+  701   format('CU ',a30,'=',a10)
       endif
       err = cudaSetDevice(my_gpu)
       if (err.ne.0) call errquit('cudaSetDevice',my_gpu,UNKNOWN_ERR)

travis/nwchem.bashrc

@@ -113,7 +113,8 @@ if [[ "$DISTR" == "fedora" ]] || [[ "$DISTR" == "centos" ]]; then
 fi
 if [[ "$BLAS_ENV" == "internal" ]]; then
     export USE_INTERNALBLAS=1
-    export BLAS_SIZE=8
+    export BLAS_SIZE=4
+    export USE_64TO32=y
     export SCALAPACK_ENV="off"
 elif [[ "$BLAS_ENV" == "build_openblas" ]]; then
     export BUILD_OPENBLAS="y"

travis/run_qas.sh

@@ -142,6 +142,7 @@ fi
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_smear
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2p_wb97
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_pyridine
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp
 	   if [[ ! -z "$USE_LIBXC" ]]; then
 	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+
 	   fi