Merge branch 'dev-stable' into dev-stable-tc-scf

.travis.yml

@@ -1,52 +0,0 @@
-#sudo: true
-#before_script:
-#  - sudo apt-get update -q
-#  - sudo apt-get remove curl
-#  - sudo apt-get remove zlib1g-dev
-#  - sudo apt-get install autoconf
-#  - sudo rm /usr/local/bin/bats
-
-os: linux
-
-dist: bionic
-
-sudo: false
-
-compiler: gfortran
-
-addons:
-  apt:
-    packages:
-    - gfortran
-    - gcc
-    - libatlas-base-dev
-#    - liblapack-dev
-#    - libblas-dev
-    - wget
-
-env:
-  - OPAMROOT=$HOME/.opam
-
-cache:
-  directories:
-  - $HOME/.opam/
-  - $HOME/cache
-
-language: python
-python:
-    - "3.7"
-
-stages:
-  - configuration
-  - compilation
-  - testing
-
-jobs:
-  include:
-    - stage: configuration
-      script: travis/configuration.sh
-    - stage: compilation
-      script: travis/compilation.sh
-    - stage: testing
-      script: travis/testing.sh
-

RELEASE_NOTES.org

@@ -9,15 +9,23 @@
   - Configure adapted for ARM
   - Added many types of integrals
   - Accelerated four-index transformation
-
-*** TODO: take from dev
-  - [ ] Added GTOs with complex exponent
-  - Updated version of f77-zmq
   - Added transcorrelated SCF
   - Added transcorrelated CIPSI
+  - Added CCSD and CCSD(T)
+  - Added MO localization
+  - Changed coupling parameters for ROHF
+  - General Davidson algorithm
+  - Accelerated restore_symmetry
+  - Point charges in the Hamiltonian
+  - Removed cryptokit dependency in OCaml
+  - Using now standard convention in RDM
+  - Added molecular properties
+  - [ ] Added GTOs with complex exponent
+
+*** TODO: take from dev
+  - Updated version of f77-zmq
   - Started to introduce shells in AOs
   - Added ECMD UEG functional
-  - General Davidson algorithm
 
 * Version 2.2
 

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -52,7 +52,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
     %(test_null_size)s
     call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
     if (has) then
-      write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
+!      write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
       call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
     else
       print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
@@ -117,7 +117,7 @@ END_PROVIDER
         output = self.output
         name = self.name
         l_write = ["",
-                   "  call write_time(%(output)s)",
+                   "!  call write_time(%(output)s)",
                    ""]
 
         self.write = "\n".join(l_write) % locals()
@@ -129,7 +129,7 @@ END_PROVIDER
                 write = self.write_correspondance[self.type]
 
                 l_write = ["",
-                          "  call write_time(%(output)s)",
+                          "!  call write_time(%(output)s)",
                           "  call %(write)s(%(output)s, %(name)s, &",
                           "     '%(name)s')",
                           ""]

scripts/qp_extract_cipsi_data.py

@@ -0,0 +1,54 @@
+#!/usr/bin/env python3
+
+import re
+import sys
+
+# Read output file
+with open(sys.argv[1], 'r') as file:
+  output = file.read()
+
+
+def extract_data(output):
+    lines = output.split("\n")
+    data = []
+
+    n_det = None
+    e = None
+    pt2 = None
+    err_pt2 = None
+    rpt2 = None
+    err_rpt2 = None
+    e_ex = None
+
+
+    reading = False
+    for iline, line in enumerate(lines):
+        if not reading and line.startswith(" N_det "):
+            n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
+            reading = True
+
+        if reading:
+            if line.startswith(" E "):
+                e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1))
+            elif line.startswith(" PT2 "):
+                pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
+                err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
+            elif line.startswith(" rPT2 "):
+                rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
+                err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
+            elif "minimum PT2 Extrapolated energy" in line:
+                e_ex_line = lines[iline+2]
+                e_ex = float(e_ex_line.split()[1])
+                reading = False
+
+                data.append((n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex))
+                n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None
+
+    return data
+
+data = extract_data(output)
+
+for item in data:
+    print(" ".join(str(x) for x in item))
+
+

src/davidson/input.irp.f

@@ -30,10 +30,5 @@ BEGIN_PROVIDER [ integer, n_states_diag  ]
     endif
   IRP_ENDIF
 
-  call write_time(6)
-  if (mpi_master) then
-    write(6, *) 'Read  n_states_diag'
-  endif
-
 END_PROVIDER
 

src/mo_basis/mo_class.irp.f

@@ -1,8 +1,3 @@
-! DO NOT MODIFY BY HAND
-! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
-! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
-
-
 BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
   implicit none
   BEGIN_DOC
@@ -35,6 +30,4 @@ BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
     endif
   IRP_ENDIF
 
-  call write_time(6)
-
 END_PROVIDER

src/tools/save_natorb.irp.f

@@ -12,6 +12,7 @@ program save_natorb
 ! matrices of each state with the corresponding
 ! :option:`determinants state_average_weight`
   END_DOC
+  PROVIDE nucl_coord
   read_wf = .True.
   touch read_wf
   call save_natural_mos