Merge pull request #22 from QuantumPackage/dev-stable

Dev stable

.github/workflows/compilation.yml

@@ -49,6 +49,7 @@ jobs:
               ./configure -i resultsFile || :
               ./configure -i bats || :
               ./configure -i trexio-nohdf5 || :
+              ./configure -i qmckl || :
               ./configure -c ./config/gfortran_debug.cfg
        - name: Compilation
          run: |

.github/workflows/configuration.yml

@@ -56,6 +56,9 @@ jobs:
        - name: trexio
          run: |
               ./configure -i trexio || echo OK
+       - name: qmckl
+         run: |
+              ./configure -i qmckl || echo OK
        - name: Final check
          run: |
               ./configure -c config/gfortran_debug.cfg

configure

@@ -191,7 +191,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl"
 fi
 
 
@@ -229,6 +229,17 @@ EOF
               ./configure --prefix=\${QP_ROOT}
               make -j 8 && make -j 8 check && make -j 8 install
 EOF
+    elif [[ ${PACKAGE} = qmckl ]] ; then
+
+            VERSION=0.5.2
+            execute << EOF
+              cd "\${QP_ROOT}"/external
+              wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
+              tar -zxf qmckl-${VERSION}.tar.gz
+              cd qmckl-${VERSION}
+              ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc
+              make -j 4 && make -j 4 check && make install
+EOF
  
 
     elif [[ ${PACKAGE} = gmp ]] ; then
@@ -371,6 +382,12 @@ if [[ ${TREXIO} = $(not_found) ]] ; then
         fail
 fi
 
+QMCKL=$(find_lib -lqmckl)
+if [[ ${QMCKL} = $(not_found) ]] ; then
+        error "QMCkl (qmckl) is not installed."
+        fail
+fi
+
 F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
 if [[ ${F77ZMQ} = $(not_found) ]] ; then
         error "Fortran binding of ZeroMQ (f77zmq) is not installed."

external/ezfio

@@ -1 +1 @@
-Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c
+Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93

external/irpf90

@@ -1 +1 @@
-Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271
+Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102

ocaml/tests/test_pub.py

@@ -1,4 +1,4 @@
-#!/usr/bin/python
+#!/usr/bin/env python3
 
 import zmq
 import sys, os

ocaml/tests/test_task_server.py

@@ -1,4 +1,4 @@
-#!/usr/bin/python
+#!/usr/bin/env python3
 
 import zmq
 import sys, os

scripts/Hn.py

@@ -1,4 +1,5 @@
-#!/usr/bin/env python                                                                                                     
+#!/usr/bin/env python3
+
 import sys
 from math import *
 arg = sys.argv

scripts/qp_exc_energy.py

@@ -1,4 +1,5 @@
-#!/usr/bin/env python
+#!/usr/bin/env python3
+
 # Computes the error on the excitation energy of a CIPSI run.
 
 def student(p,df):

scripts/qp_import_trexio.py

@@ -459,8 +459,9 @@ def write_ezfio(trexio_filename, filename):
     beta  = [ i for i in range(num_beta) ]
     if trexio.has_mo_spin(trexio_file):
        spin = trexio.read_mo_spin(trexio_file)
-       beta  = [ i for i in range(mo_num) if spin[i] == 1 ]
+       if max(spin) == 1:
-       beta  = [ beta[i] for i in range(num_beta) ]
+         beta  = [ i for i in range(mo_num) if spin[i] == 1 ]
+         beta  = [ beta[i] for i in range(num_beta) ]
 
     alpha = qp_bitmasks.BitMask(alpha)
     beta  = qp_bitmasks.BitMask(beta )

scripts/utility/qp_json.py

@@ -1,4 +1,5 @@
-#!/usr/bin/env python
+#!/usr/bin/env python3
+
 import os
 import json
 

src/casscf_tc_bi/NEED

@@ -0,0 +1,3 @@
+determinants
+tc_bi_ortho
+fci_tc_bi

src/nuclei/write_pt_charges.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python  
+#!/usr/bin/env python3
 import os
 import sys
 

src/scf_utils/roothaan_hall_scf.irp.f

@@ -199,6 +199,7 @@ END_DOC
   write(6,*)
   if (converged) then
     write(6,*) 'SCF converged'
+    call sleep(1)   ! When too fast, the MOs aren't saved.
   endif