mirror of
https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev-stable' into dev-stable-tc-scf
This commit is contained in:
commit
65598f02d3
52
.travis.yml
52
.travis.yml
@ -1,52 +0,0 @@
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#sudo: true
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#before_script:
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# - sudo apt-get update -q
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# - sudo apt-get remove curl
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# - sudo apt-get remove zlib1g-dev
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# - sudo apt-get install autoconf
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# - sudo rm /usr/local/bin/bats
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os: linux
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dist: bionic
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sudo: false
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compiler: gfortran
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addons:
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apt:
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packages:
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- gfortran
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- gcc
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- libatlas-base-dev
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# - liblapack-dev
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# - libblas-dev
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- wget
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env:
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- OPAMROOT=$HOME/.opam
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cache:
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directories:
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- $HOME/.opam/
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- $HOME/cache
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language: python
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python:
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- "3.7"
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stages:
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- configuration
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- compilation
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- testing
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jobs:
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include:
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- stage: configuration
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script: travis/configuration.sh
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- stage: compilation
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script: travis/compilation.sh
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- stage: testing
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script: travis/testing.sh
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@ -9,15 +9,23 @@
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- Configure adapted for ARM
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- Added many types of integrals
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- Accelerated four-index transformation
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*** TODO: take from dev
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- [ ] Added GTOs with complex exponent
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- Updated version of f77-zmq
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- Added transcorrelated SCF
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- Added transcorrelated CIPSI
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- Added CCSD and CCSD(T)
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- Added MO localization
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- Changed coupling parameters for ROHF
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- General Davidson algorithm
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- Accelerated restore_symmetry
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- Point charges in the Hamiltonian
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- Removed cryptokit dependency in OCaml
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- Using now standard convention in RDM
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- Added molecular properties
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- [ ] Added GTOs with complex exponent
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*** TODO: take from dev
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- Updated version of f77-zmq
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- Started to introduce shells in AOs
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- Added ECMD UEG functional
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- General Davidson algorithm
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* Version 2.2
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@ -52,7 +52,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
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%(test_null_size)s
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call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
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if (has) then
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write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
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! write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
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call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
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else
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print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
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@ -117,7 +117,7 @@ END_PROVIDER
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output = self.output
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name = self.name
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l_write = ["",
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" call write_time(%(output)s)",
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"! call write_time(%(output)s)",
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""]
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self.write = "\n".join(l_write) % locals()
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@ -129,7 +129,7 @@ END_PROVIDER
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write = self.write_correspondance[self.type]
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l_write = ["",
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" call write_time(%(output)s)",
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"! call write_time(%(output)s)",
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" call %(write)s(%(output)s, %(name)s, &",
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" '%(name)s')",
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""]
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54
scripts/qp_extract_cipsi_data.py
Executable file
54
scripts/qp_extract_cipsi_data.py
Executable file
@ -0,0 +1,54 @@
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#!/usr/bin/env python3
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import re
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import sys
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# Read output file
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with open(sys.argv[1], 'r') as file:
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output = file.read()
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def extract_data(output):
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lines = output.split("\n")
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data = []
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n_det = None
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e = None
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pt2 = None
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err_pt2 = None
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rpt2 = None
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err_rpt2 = None
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e_ex = None
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reading = False
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for iline, line in enumerate(lines):
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if not reading and line.startswith(" N_det "):
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n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
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reading = True
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if reading:
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if line.startswith(" E "):
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e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1))
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elif line.startswith(" PT2 "):
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pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
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err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
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elif line.startswith(" rPT2 "):
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rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
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err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
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elif "minimum PT2 Extrapolated energy" in line:
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e_ex_line = lines[iline+2]
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e_ex = float(e_ex_line.split()[1])
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reading = False
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data.append((n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex))
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n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None
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return data
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data = extract_data(output)
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for item in data:
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print(" ".join(str(x) for x in item))
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@ -30,10 +30,5 @@ BEGIN_PROVIDER [ integer, n_states_diag ]
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endif
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IRP_ENDIF
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call write_time(6)
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if (mpi_master) then
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write(6, *) 'Read n_states_diag'
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endif
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END_PROVIDER
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@ -1,8 +1,3 @@
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! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
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BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
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implicit none
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BEGIN_DOC
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@ -35,6 +30,4 @@ BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
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endif
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IRP_ENDIF
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call write_time(6)
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END_PROVIDER
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@ -12,6 +12,7 @@ program save_natorb
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! matrices of each state with the corresponding
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! :option:`determinants state_average_weight`
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END_DOC
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PROVIDE nucl_coord
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read_wf = .True.
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touch read_wf
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call save_natural_mos
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