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https://github.com/LCPQ/quantum_package
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scripts/generate_h_apply.py
Executable file
65
scripts/generate_h_apply.py
Executable file
@ -0,0 +1,65 @@
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#!/usr/bin/env python
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import os
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file = open(os.environ["QPACKAGE_ROOT"]+'/src/Dets/H_apply_template.f','r')
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template = file.read()
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file.close()
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keywords = """
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subroutine
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parameters
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initialization
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declarations
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keys_work
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finalization
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""".split()
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def new_dict(openmp=True):
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s ={}
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for k in keywords:
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s[k] = ""
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#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
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s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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!$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
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!$OMP hole_save,ispin,jj,l_a,hij_elec,hij_tab, &
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!$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
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!$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
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!$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
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!$OMP N_elec_in_key_hole_2,ia_ja_pairs) &
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!$OMP SHARED(key_in,N_int,elec_num_tab, &
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!$OMP hole_1, particl_1, hole_2, particl_2, &
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!$OMP lck,thresh,elec_alpha_num,E_ref)"""
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s["omp_init_lock"] = "call omp_init_lock(lck)"
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s["omp_set_lock"] = "call omp_set_lock(lck)"
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s["omp_unset_lock"] = "call omp_unset_lock(lck)"
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s["omp_test_lock"] = "omp_test_lock(lck)"
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s["omp_destroy_lock"] = "call omp_destroy_lock(lck)"
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s["omp_end_parallel"] = "!$OMP END PARALLEL"
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s["omp_master"] = "!$OMP MASTER"
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s["omp_end_master"] = "!$OMP END MASTER"
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s["omp_barrier"] = "!$OMP BARRIER"
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s["omp_do"] = "!$OMP DO SCHEDULE (static)"
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s["omp_enddo"] = "!$OMP ENDDO NOWAIT"
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if not openmp:
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for k in s:
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s[k] = ""
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s["omp_test_lock"] = ".False."
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s["size_max"] = str(1024*128)
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s["set_i_H_j_threshold"] = """
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thresh = H_apply_threshold
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"""
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return s
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def create_h_apply(s):
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buffer = template
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for key in s:
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buffer = buffer.replace('$'+key, s[key])
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print buffer
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@ -8,14 +8,30 @@ __author__ = "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
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README="README.rst"
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Assum_key="Assumptions\n===========\n"
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Needed_key="Needed Modules\n==============\n"
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Doc_key="Documentation\n=============\n"
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Sentinel="@@$%&@@"
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URL="http://github.com/LCPQ/quantum_package/tree/master/src/"
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import os
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import subprocess
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header = """
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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"""
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try:
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subprocess.check_output("git status".split())
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has_git = True
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except OSError:
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has_git = False
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def fetch_splitted_data():
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"""Read the README.rst file and split it in 3 strings:
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"""Read the README.rst file and split it in strings:
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* The description
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* The assumptions
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* The documentation
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* The needed modules
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The result is given as a list of strings
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"""
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@ -26,6 +42,7 @@ def fetch_splitted_data():
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# Place sentinels
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data = data.replace(Assum_key,Sentinel+Assum_key)
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data = data.replace(Doc_key,Sentinel+Doc_key)
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data = data.replace(Needed_key,Sentinel+Needed_key)
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# Now Split data using the sentinels
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@ -46,11 +63,6 @@ def update_assumptions(data):
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assumptions = file.read()
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file.close()
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header = """
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.. Do not edit this section. It was auto-generated from the
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.. ASSUMPTIONS.rst file.
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"""
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if assumptions.strip() != "":
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assumptions = Assum_key + header + assumptions + '\n\n'
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@ -74,11 +86,6 @@ def update_needed(data):
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modules = file.read()
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file.close()
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header = """
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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"""
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if modules.strip() != "":
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modules = [ '* `%s <%s%s>`_'%(x,URL,x) for x in modules.split() ]
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modules = "\n".join(modules)
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@ -95,7 +102,77 @@ def update_needed(data):
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return data
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import os
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def update_documentation(data):
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"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
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# If the file does not exist, don't do anything
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try:
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file = open('tags','r')
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except:
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return
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tags = file.readlines()
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file.close()
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def extract_doc(item):
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"""Extracts the documentation contained in IRPF90_man file"""
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file = open("IRPF90_man/%s.l"%(item),'r')
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lines = file.readlines()
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file.close()
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result = []
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inside = False
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for line in lines:
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if not inside:
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inside = line.startswith(".SH Description")
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else:
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if line.startswith(".SH"):
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return "".join(result)
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result.append(" "+line.strip()+"\n")
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items = []
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command = "git ls-tree --full-tree --name-only HEAD:src/%s"
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command = command%(os.path.basename(os.getcwd()))
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try:
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tracked_files = subprocess.check_output(command.split())
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tracked_files = tracked_files.splitlines()
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except:
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tracked_files = []
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for filename in tracked_files:
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if filename.endswith('.irp.f'):
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# Search for providers, subroutines and functions in each file using
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# the tags file
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search = "\t"+filename+"\t"
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tmp = filter(lambda line: search in line, tags)
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# Search for the documentation in the IRPF90_man directory
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for item in tmp :
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item, _, line = item.split('\t')
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doc = extract_doc(item)
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items.append( (item, filename, doc, line) )
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dirname = os.path.basename(os.getcwd())
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# Write the documentation in the README
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template = "`%(item)s <%(url)s%(dirname)s/%(filename)s#L%(line)s>`_\n%(doc)s\n"
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documentation = Doc_key + header
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url = URL
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for item, filename, doc, line in items:
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documentation += template%locals()
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documentation += '\n\n'
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has_doc = False
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for i in range(len(data)):
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if data[i].startswith(Doc_key):
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has_doc = True
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data[i] = documentation
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if not has_doc:
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data.append(documentation)
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return data
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def git_add():
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"""Executes:
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@ -106,8 +183,11 @@ def git_add():
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def main():
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if not has_git:
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return
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data = fetch_splitted_data()
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data = update_assumptions(data)
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data = update_documentation(data)
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data = update_needed(data)
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output = ''.join(data)
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@ -22,6 +22,7 @@ fi
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cat << EOF > quantum_package.rc
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export IRPF90=${IRPF90}
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export QPACKAGE_ROOT=${QPACKAGE_ROOT}
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export PYTHONPATH+=:\${QPACKAGE_ROOT}/scripts
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export PATH+=:\${QPACKAGE_ROOT}/scripts
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export PATH+=:\${QPACKAGE_ROOT}/bin
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export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache"
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@ -21,7 +21,7 @@ Assumptions
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===========
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.. Do not edit this section. It was auto-generated from the
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.. ASSUMPTIONS.rst file.
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.. NEEDED_MODULES file.
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* The atomic orbitals are normalized:
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@ -43,3 +43,61 @@ Needed Modules
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]/;"
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>`_
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coefficient of the primitives on the AO basis
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ double precision, ao_coef_transp, (ao_prim_num_max_align,ao_num) ]/;"
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>`_
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Transposed ao_coef and ao_expo
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]/;"
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>`_
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coefficient of the primitives on the AO basis
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ double precision, ao_expo_transp, (ao_prim_num_max_align,ao_num) ]/;"
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>`_
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Transposed ao_coef and ao_expo
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`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)]/;"
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>`_
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Index of the nuclei on which the ao is centered
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`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_num ]/;"
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>`_
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Number of atomic orbitals
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`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ integer, ao_num_align ]/;"
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>`_
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Number of atomic orbitals
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`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ double precision, ao_overlap, (ao_num_align,ao_num) ]/;"
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>`_
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matrix of the overlap for tha AOs
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S(i,j) = overlap between the ith and the jth atomic basis function
|
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|
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`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]/;"
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>`_
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coefficient of the primitives on the AO basis
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ]/;"
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>`_
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Number of primitives per atomic orbital
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`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/BEGIN_PROVIDER [ integer, ao_prim_num_max ]/;"
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>`_
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None
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`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L/&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]/;"
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>`_
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None
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@ -26,3 +26,211 @@ Needed Modules
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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|
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Documentation
|
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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|
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`ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L1
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||||
>`_
|
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integral of the AO basis <ik|jl> or (ij|kl)
|
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i(r1) j(r1) 1/r12 k(r2) l(r2)
|
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|
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`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L331
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>`_
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Needed to compuet Schwartz inequalities
|
||||
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`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L192
|
||||
>`_
|
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Map of Atomic integrals
|
||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
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||||
|
||||
`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L148
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>`_
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Compute AO 1/r12 integrals for all i and fixed j,k,l
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|
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`eri <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L492
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>`_
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ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
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primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
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primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
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primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
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primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
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|
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`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L357
|
||||
>`_
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L637
|
||||
>`_
|
||||
subroutine that returns the explicit polynom in term of the "t"
|
||||
variable of the following polynomw :
|
||||
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
||||
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L581
|
||||
>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L700
|
||||
>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L820
|
||||
>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L874
|
||||
>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L734
|
||||
>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L604
|
||||
>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L936
|
||||
>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L536
|
||||
>`_
|
||||
calculate the integral of the polynom ::
|
||||
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
|
||||
between ( 0 ; 1)
|
||||
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/ao_bi_integrals.irp.f#L623
|
||||
>`_
|
||||
Returns the upper boundary of the degree of the polynom involved in the
|
||||
bielctronic integral :
|
||||
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
||||
|
||||
`gauleg <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L20
|
||||
>`_
|
||||
Gauss-Legendre
|
||||
|
||||
`gauleg_t2 <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L1
|
||||
>`_
|
||||
t_w(i,1,k) = w(i)
|
||||
t_w(i,2,k) = t(i)
|
||||
|
||||
`gauleg_w <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/gauss_legendre.irp.f#L2
|
||||
>`_
|
||||
t_w(i,1,k) = w(i)
|
||||
t_w(i,2,k) = t(i)
|
||||
|
||||
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L6
|
||||
>`_
|
||||
AO integrals
|
||||
|
||||
`bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L17
|
||||
>`_
|
||||
None
|
||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L128
|
||||
>`_
|
||||
Frees the memory of the AO map
|
||||
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L243
|
||||
>`_
|
||||
Frees the memory of the MO map
|
||||
|
||||
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L33
|
||||
>`_
|
||||
Gets one AO bi-electronic integral from the AO map
|
||||
|
||||
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L51
|
||||
>`_
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All i are retrieved for j,k,l fixed.
|
||||
|
||||
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L84
|
||||
>`_
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L120
|
||||
>`_
|
||||
Returns the number of elements in the AO map
|
||||
|
||||
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L184
|
||||
>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L213
|
||||
>`_
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||
i for j,k,l fixed.
|
||||
|
||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L235
|
||||
>`_
|
||||
Return the number of elements in the MO map
|
||||
|
||||
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L153
|
||||
>`_
|
||||
Create new entry into AO map
|
||||
|
||||
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L168
|
||||
>`_
|
||||
Create new entry into MO map, or accumulate in an existing entry
|
||||
|
||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L201
|
||||
>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/map_integrals.irp.f#L142
|
||||
>`_
|
||||
MO integrals
|
||||
|
||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L40
|
||||
>`_
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L300
|
||||
>`_
|
||||
Transform Bi-electronic integrals <ij|ij> and <ij|ji>
|
||||
|
||||
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L302
|
||||
>`_
|
||||
Transform Bi-electronic integrals <ij|ij> and <ij|ji>
|
||||
|
||||
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L301
|
||||
>`_
|
||||
Transform Bi-electronic integrals <ij|ij> and <ij|ji>
|
||||
|
||||
`mo_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L21
|
||||
>`_
|
||||
If True, the map of MO bielectronic integrals is provided
|
||||
|
||||
`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L1
|
||||
>`_
|
||||
Computes an unique index for i,j,k,l integrals
|
||||
|
||||
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L73
|
||||
>`_
|
||||
If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0
|
||||
|
||||
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L92
|
||||
>`_
|
||||
If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0
|
||||
|
||||
`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L55
|
||||
>`_
|
||||
If true, read AO integrals in EZFIO
|
||||
|
||||
`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L37
|
||||
>`_
|
||||
If true, read MO integrals in EZFIO
|
||||
|
||||
`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L19
|
||||
>`_
|
||||
If true, write AO integrals in EZFIO
|
||||
|
||||
`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L1
|
||||
>`_
|
||||
If true, write MO integrals in EZFIO
|
||||
|
||||
|
||||
|
||||
|
||||
@ -330,5 +330,5 @@ end
|
||||
|
||||
SUBST [ ao_integrals_map, ao_integrals, ao_num , get_ao_bielec_integral ]
|
||||
ao_integrals_map ; ao_integrals ; ao_num ; get_ao_bielec_integral ;;
|
||||
mo_integrals_map ; mo_integrals ; n_act ; get_mo_bielec_integral ;;
|
||||
mo_integrals_map ; mo_integrals ; mo_tot_num ; get_mo_bielec_integral ;;
|
||||
END_TEMPLATE
|
||||
|
||||
@ -22,7 +22,7 @@ Assumptions
|
||||
===========
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. ASSUMPTIONS.rst file.
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent:
|
||||
|
||||
@ -48,3 +48,50 @@ Needed Modules
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`full_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int,4) ]/;"
|
||||
>`_
|
||||
Bitmask to include all possible MOs
|
||||
|
||||
`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]/;"
|
||||
>`_
|
||||
Hartree Fock bit mask
|
||||
|
||||
`n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_int ]/;"
|
||||
>`_
|
||||
Number of 64-bit integers needed to represent determinants as binary strings
|
||||
|
||||
`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]/;"
|
||||
>`_
|
||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
||||
|
||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine bitstring_to_hexa( output, string, Nint )/;"
|
||||
>`_
|
||||
Transform a bit string to a string in hexadecimal format for printing
|
||||
|
||||
`bitstring_to_list <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine bitstring_to_list( string, list, n_elements, Nint)/;"
|
||||
>`_
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
|
||||
`bitstring_to_str <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine bitstring_to_str( output, string, Nint )/;"
|
||||
>`_
|
||||
Transform a bit string to a string for printing
|
||||
|
||||
`list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L/subroutine list_to_bitstring( string, list, n_elements, Nint)/;"
|
||||
>`_
|
||||
return the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2)
|
||||
list
|
||||
<== ipos ==>
|
||||
|
|
||||
v
|
||||
string :|------------------------|-------------------------|------------------------|
|
||||
<==== bit_kind_size ====> <==== bit_kind_size ====> <==== bit_kind_size ====>
|
||||
{ iint } { iint } { iint }
|
||||
|
||||
|
||||
|
||||
|
||||
@ -55,3 +55,4 @@ BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
|
||||
ref_bitmask = HF_bitmask
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
@ -114,4 +114,18 @@ subroutine bitstring_to_hexa( output, string, Nint )
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine debug_det(string,Nint)
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: string(Nint,2)
|
||||
character*(512) :: output(2)
|
||||
call bitstring_to_hexa( output(1), string(1,1), Nint )
|
||||
call bitstring_to_hexa( output(2), string(1,2), Nint )
|
||||
print *, trim(output(1)) , '|', trim(output(2))
|
||||
|
||||
call bitstring_to_str( output(1), string(1,1), N_int )
|
||||
call bitstring_to_str( output(2), string(1,2), N_int )
|
||||
print *, trim(output(1))
|
||||
print *, trim(output(2))
|
||||
|
||||
end
|
||||
|
||||
0
src/CISD/ASSUMPTIONS.rst
Normal file
0
src/CISD/ASSUMPTIONS.rst
Normal file
67
src/CISD/H_apply.irp.f
Normal file
67
src/CISD/H_apply.irp.f
Normal file
@ -0,0 +1,67 @@
|
||||
BEGIN_SHELL [ /bin/bash ]
|
||||
./h_apply.py
|
||||
END_SHELL
|
||||
|
||||
|
||||
subroutine fill_H_apply_buffer_cisd(n_selected,det_buffer,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fill the H_apply buffer with determiants for CISD
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: n_selected, Nint
|
||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||
integer :: i,j,k
|
||||
integer :: new_size
|
||||
new_size = H_apply_buffer_N_det + n_selected
|
||||
if (new_size > h_apply_buffer_size) then
|
||||
call resize_h_apply_buffer_det(max(h_apply_buffer_size*2,new_size))
|
||||
endif
|
||||
do i=1,H_apply_buffer_N_det
|
||||
ASSERT (sum(popcnt(h_apply_buffer_det(:,1,i)) )== elec_alpha_num)
|
||||
ASSERT (sum(popcnt(h_apply_buffer_det(:,2,i))) == elec_beta_num)
|
||||
enddo
|
||||
do i=1,n_selected
|
||||
do j=1,N_int
|
||||
h_apply_buffer_det(j,1,i+H_apply_buffer_N_det) = det_buffer(j,1,i)
|
||||
h_apply_buffer_det(j,2,i+H_apply_buffer_N_det) = det_buffer(j,2,i)
|
||||
enddo
|
||||
ASSERT (sum(popcnt(h_apply_buffer_det(:,1,i+H_apply_buffer_N_det)) )== elec_alpha_num)
|
||||
ASSERT (sum(popcnt(h_apply_buffer_det(:,2,i+H_apply_buffer_N_det))) == elec_beta_num)
|
||||
H_apply_buffer_coef(i,:) = 0.d0
|
||||
enddo
|
||||
H_apply_buffer_N_det = new_size
|
||||
do i=1,H_apply_buffer_N_det
|
||||
ASSERT (sum(popcnt(h_apply_buffer_det(:,1,i)) )== elec_alpha_num)
|
||||
ASSERT (sum(popcnt(h_apply_buffer_det(:,2,i))) == elec_beta_num)
|
||||
enddo
|
||||
SOFT_TOUCH H_apply_buffer_det H_apply_buffer_coef H_apply_buffer_N_det
|
||||
end
|
||||
|
||||
|
||||
subroutine H_apply_cisd
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Calls H_apply on the HF determinant and selects all connected single and double
|
||||
! excitations (of the same symmetry).
|
||||
END_DOC
|
||||
|
||||
integer(bit_kind) :: hole_mask(N_int,2)
|
||||
integer(bit_kind) :: particle_mask(N_int,2)
|
||||
hole_mask(:,1) = HF_bitmask(:,1)
|
||||
hole_mask(:,2) = HF_bitmask(:,2)
|
||||
particle_mask(:,1) = iand(not(HF_bitmask(:,1)),full_ijkl_bitmask(:,1))
|
||||
particle_mask(:,2) = iand(not(HF_bitmask(:,2)),full_ijkl_bitmask(:,2))
|
||||
|
||||
call H_apply_cisd_monoexc(HF_bitmask, &
|
||||
hole_mask, particle_mask)
|
||||
call H_apply_cisd_diexc(HF_bitmask, &
|
||||
hole_mask, particle_mask, &
|
||||
hole_mask, particle_mask )
|
||||
|
||||
call copy_H_apply_buffer_to_wf
|
||||
|
||||
end
|
||||
|
||||
|
||||
8
src/CISD/Makefile
Normal file
8
src/CISD/Makefile
Normal file
@ -0,0 +1,8 @@
|
||||
default: all
|
||||
|
||||
# Define here all new external source files and objects.Don't forget to prefix the
|
||||
# object files with IRPF90_temp/
|
||||
SRC=
|
||||
OBJ=
|
||||
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
||||
1
src/CISD/NEEDED_MODULES
Normal file
1
src/CISD/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
||||
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
|
||||
27
src/CISD/README.rst
Normal file
27
src/CISD/README.rst
Normal file
@ -0,0 +1,27 @@
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
|
||||
|
||||
19
src/CISD/cisd.irp.f
Normal file
19
src/CISD/cisd.irp.f
Normal file
@ -0,0 +1,19 @@
|
||||
program cisd
|
||||
implicit none
|
||||
integer :: i
|
||||
call H_apply_cisd
|
||||
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
|
||||
allocate(eigvalues(n_det),eigvectors(n_det,n_det))
|
||||
print *, 'N_det = ', N_det
|
||||
call lapack_diag(eigvalues,eigvectors,H_matrix_all_dets,n_det,n_det)
|
||||
|
||||
! print *, H_matrix_all_dets
|
||||
print *, '---'
|
||||
print *, 'HF:', HF_energy
|
||||
print *, '---'
|
||||
do i = 1,3
|
||||
print *, 'energy(i) = ',eigvalues(i) + nuclear_repulsion
|
||||
enddo
|
||||
! print *, eigvectors(:,1)
|
||||
deallocate(eigvalues,eigvectors)
|
||||
end
|
||||
11
src/CISD/h_apply.py
Executable file
11
src/CISD/h_apply.py
Executable file
@ -0,0 +1,11 @@
|
||||
#!/usr/bin/env python
|
||||
|
||||
import generate_h_apply
|
||||
|
||||
# H_apply
|
||||
s = generate_h_apply.new_dict(openmp=True)
|
||||
s["subroutine"] = "H_apply_cisd"
|
||||
s["keys_work"] = "call fill_H_apply_buffer_cisd(key_idx,keys_out,N_int)"
|
||||
generate_h_apply.create_h_apply(s)
|
||||
|
||||
|
||||
33
src/CISD/tests/Makefile
Normal file
33
src/CISD/tests/Makefile
Normal file
@ -0,0 +1,33 @@
|
||||
OPENMP =1
|
||||
PROFILE =0
|
||||
DEBUG = 0
|
||||
|
||||
IRPF90+= -I tests
|
||||
|
||||
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
|
||||
|
||||
.PHONY: clean executables serial_tests parallel_tests
|
||||
|
||||
all: clean executables serial_tests parallel_tests
|
||||
|
||||
parallel_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running parallel tests ----" ; echo
|
||||
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
serial_tests: $(REF_FILES)
|
||||
@echo ; echo " ---- Running serial tests ----" ; echo
|
||||
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
|
||||
|
||||
executables: $(wildcard *.irp.f) veryclean
|
||||
$(MAKE) -C ..
|
||||
|
||||
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
|
||||
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
|
||||
|
||||
clean:
|
||||
$(MAKE) -C .. clean
|
||||
|
||||
veryclean:
|
||||
$(MAKE) -C .. veryclean
|
||||
|
||||
|
||||
7
src/Dets/ASSUMPTIONS.rst
Normal file
7
src/Dets/ASSUMPTIONS.rst
Normal file
@ -0,0 +1,7 @@
|
||||
* The MOs are orthonormal
|
||||
* All the determinants have the same number of electrons
|
||||
* The determinants are orthonormal
|
||||
* The number of generator determinants <= the number of determinants
|
||||
* All the determinants in the H_apply buffer are supposed to be different from the
|
||||
wave function determinants
|
||||
* All the determinants in the H_apply buffer are supposed to be unique
|
||||
157
src/Dets/H_apply.irp.f
Normal file
157
src/Dets/H_apply.irp.f
Normal file
@ -0,0 +1,157 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ double precision, H_apply_threshold ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Theshold on | <Di|H|Dj> |
|
||||
END_DOC
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_determinants_H_apply_threshold(has)
|
||||
if (has) then
|
||||
call ezfio_get_determinants_H_apply_threshold(H_apply_threshold)
|
||||
else
|
||||
H_apply_threshold = 1.d-10
|
||||
call ezfio_set_determinants_H_apply_threshold(H_apply_threshold)
|
||||
endif
|
||||
call write_time(output_Dets)
|
||||
call write_double(output_Dets, H_apply_threshold, &
|
||||
'H_apply_threshold')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer*8, H_apply_buffer_size ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Size of the H_apply buffer.
|
||||
END_DOC
|
||||
H_apply_buffer_size = 1000
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine resize_H_apply_buffer_det(new_size)
|
||||
implicit none
|
||||
integer, intent(in) :: new_size
|
||||
integer(bit_kind), allocatable :: buffer_det(:,:,:)
|
||||
double precision, allocatable :: buffer_coef(:,:)
|
||||
integer :: i,j,k
|
||||
integer :: Ndet
|
||||
|
||||
ASSERT (new_size > 0)
|
||||
allocate ( buffer_det(N_int,2,new_size), buffer_coef(new_size,N_states) )
|
||||
|
||||
do i=1,min(new_size,H_apply_buffer_N_det)
|
||||
do k=1,N_int
|
||||
buffer_det(k,1,i) = H_apply_buffer_det(k,1,i)
|
||||
buffer_det(k,2,i) = H_apply_buffer_det(k,2,i)
|
||||
enddo
|
||||
ASSERT (sum(popcnt(H_apply_buffer_det(:,1,i))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(H_apply_buffer_det(:,2,i))) == elec_beta_num )
|
||||
enddo
|
||||
do k=1,N_states
|
||||
do i=1,min(new_size,H_apply_buffer_N_det)
|
||||
buffer_coef(i,k) = H_apply_buffer_coef(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
H_apply_buffer_size = new_size
|
||||
Ndet = min(new_size,H_apply_buffer_N_det)
|
||||
TOUCH H_apply_buffer_size
|
||||
|
||||
H_apply_buffer_N_det = Ndet
|
||||
|
||||
do i=1,H_apply_buffer_N_det
|
||||
do k=1,N_int
|
||||
H_apply_buffer_det(k,1,i) = buffer_det(k,1,i)
|
||||
H_apply_buffer_det(k,2,i) = buffer_det(k,2,i)
|
||||
enddo
|
||||
ASSERT (sum(popcnt(H_apply_buffer_det(:,1,i))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(H_apply_buffer_det(:,2,i))) == elec_beta_num )
|
||||
enddo
|
||||
do k=1,N_states
|
||||
do i=1,H_apply_buffer_N_det
|
||||
H_apply_buffer_coef(i,k) = buffer_coef(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate (buffer_det, buffer_coef)
|
||||
SOFT_TOUCH H_apply_buffer_det H_apply_buffer_coef H_apply_buffer_N_det
|
||||
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), H_apply_buffer_det,(N_int,2,H_apply_buffer_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, H_apply_buffer_coef,(H_apply_buffer_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, H_apply_buffer_N_det ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Buffer of determinants/coefficients for H_apply. Uninitialized. Filled by H_apply subroutines.
|
||||
END_DOC
|
||||
H_apply_buffer_N_det = 0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine copy_H_apply_buffer_to_wf
|
||||
implicit none
|
||||
integer(bit_kind), allocatable :: buffer_det(:,:,:)
|
||||
double precision, allocatable :: buffer_coef(:,:)
|
||||
integer :: i,j,k
|
||||
integer :: N_det_old
|
||||
|
||||
ASSERT (N_int > 0)
|
||||
ASSERT (N_det > 0)
|
||||
|
||||
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
|
||||
|
||||
do i=1,N_det
|
||||
do k=1,N_int
|
||||
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
|
||||
buffer_det(k,1,i) = psi_det(k,1,i)
|
||||
buffer_det(k,2,i) = psi_det(k,2,i)
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_states
|
||||
do i=1,N_det
|
||||
buffer_coef(i,k) = psi_coef(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
N_det_old = N_det
|
||||
N_det = N_det + H_apply_buffer_N_det
|
||||
TOUCH N_det
|
||||
|
||||
do i=1,N_det_old
|
||||
do k=1,N_int
|
||||
psi_det(k,1,i) = buffer_det(k,1,i)
|
||||
psi_det(k,2,i) = buffer_det(k,2,i)
|
||||
enddo
|
||||
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
|
||||
enddo
|
||||
do i=1,H_apply_buffer_N_det
|
||||
do k=1,N_int
|
||||
psi_det(k,1,i+N_det_old) = H_apply_buffer_det(k,1,i)
|
||||
psi_det(k,2,i+N_det_old) = H_apply_buffer_det(k,2,i)
|
||||
enddo
|
||||
ASSERT (sum(popcnt(psi_det(:,1,i+N_det_old))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num )
|
||||
enddo
|
||||
do k=1,N_states
|
||||
do i=1,N_det_old
|
||||
psi_coef(i,k) = buffer_coef(i,k)
|
||||
enddo
|
||||
do i=1,H_apply_buffer_N_det
|
||||
psi_coef(i+N_det_old,k) = H_apply_buffer_coef(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
SOFT_TOUCH psi_det psi_coef
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
356
src/Dets/H_apply_template.f
Normal file
356
src/Dets/H_apply_template.f
Normal file
@ -0,0 +1,356 @@
|
||||
subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parameters )
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
implicit none
|
||||
$declarations
|
||||
integer(omp_lock_kind) :: lck
|
||||
integer(bit_kind),intent(in) :: key_in(N_int,2)
|
||||
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
||||
double precision, allocatable :: hij_tab(:)
|
||||
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
|
||||
integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
|
||||
integer(bit_kind) :: hole_save(N_int,2)
|
||||
integer(bit_kind) :: key(N_int,2),hole(N_int,2), particle(N_int,2)
|
||||
integer(bit_kind) :: hole_tmp(N_int,2), particle_tmp(N_int,2)
|
||||
integer :: ii,i,jj,j,k,ispin,l
|
||||
integer :: occ_particle(N_int*bit_kind_size,2)
|
||||
integer :: occ_hole(N_int*bit_kind_size,2)
|
||||
integer :: occ_particle_tmp(N_int*bit_kind_size,2)
|
||||
integer :: occ_hole_tmp(N_int*bit_kind_size,2)
|
||||
integer :: kk,pp,other_spin,key_idx
|
||||
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
|
||||
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
|
||||
|
||||
integer,parameter :: size_max = $size_max
|
||||
double precision :: hij_elec, mo_bielec_integral, thresh
|
||||
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||||
double precision :: diag_H_mat_elem, E_ref
|
||||
|
||||
PROVIDE mo_integrals_map
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
|
||||
$set_i_H_j_threshold
|
||||
|
||||
$omp_init_lock
|
||||
|
||||
|
||||
E_ref = diag_H_mat_elem(key_in,N_int)
|
||||
|
||||
$initialization
|
||||
|
||||
$omp_parallel
|
||||
allocate (keys_out(N_int,2,size_max),hij_tab(size_max))
|
||||
|
||||
!print*,'key_in !!'
|
||||
!call print_key(key_in)
|
||||
!print*,'hole_1, particl_1'
|
||||
!call print_key(hole_1)
|
||||
!call print_key(particl_1)
|
||||
!print*,'hole_2, particl_2'
|
||||
!call print_key(hole_2)
|
||||
!call print_key(particl_2)
|
||||
|
||||
|
||||
!!!! First couple hole particle
|
||||
do j = 1, N_int
|
||||
hole(j,1) = iand(hole_1(j,1),key_in(j,1))
|
||||
hole(j,2) = iand(hole_1(j,2),key_in(j,2))
|
||||
particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
|
||||
particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
|
||||
enddo
|
||||
call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int)
|
||||
call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
|
||||
call bitstring_to_list(hole(1,1),occ_hole(1,1),N_elec_in_key_hole_1(1),N_int)
|
||||
call bitstring_to_list(hole(1,2),occ_hole(1,2),N_elec_in_key_hole_1(2),N_int)
|
||||
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
|
||||
|
||||
do ispin=1,2
|
||||
i=0
|
||||
do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
|
||||
i_a = occ_hole(ii,ispin)
|
||||
ASSERT (i_a > 0)
|
||||
ASSERT (i_a <= mo_tot_num)
|
||||
|
||||
do jj=1,N_elec_in_key_part_1(ispin) !particle
|
||||
j_a = occ_particle(jj,ispin)
|
||||
ASSERT (j_a > 0)
|
||||
ASSERT (j_a <= mo_tot_num)
|
||||
i += 1
|
||||
ia_ja_pairs(1,i,ispin) = i_a
|
||||
ia_ja_pairs(2,i,ispin) = j_a
|
||||
enddo
|
||||
enddo
|
||||
ia_ja_pairs(1,0,ispin) = i
|
||||
enddo
|
||||
|
||||
key_idx = 0
|
||||
|
||||
integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
|
||||
integer(bit_kind) :: test(N_int,2)
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
hij_elec = 0.d0
|
||||
do ispin=1,2
|
||||
other_spin = iand(ispin,1)+1
|
||||
$omp_do
|
||||
do ii=1,ia_ja_pairs(1,0,ispin)
|
||||
i_a = ia_ja_pairs(1,ii,ispin)
|
||||
ASSERT (i_a > 0)
|
||||
ASSERT (i_a <= mo_tot_num)
|
||||
j_a = ia_ja_pairs(2,ii,ispin)
|
||||
ASSERT (j_a > 0)
|
||||
ASSERT (j_a <= mo_tot_num)
|
||||
hole = key_in
|
||||
k = ishft(i_a-1,-bit_kind_shift)+1
|
||||
j = i_a-ishft(k-1,bit_kind_shift)-1
|
||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
||||
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
|
||||
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
||||
|
||||
!!!! Second couple hole particle
|
||||
do j = 1, N_int
|
||||
hole_tmp(j,1) = iand(hole_2(j,1),hole(j,1))
|
||||
hole_tmp(j,2) = iand(hole_2(j,2),hole(j,2))
|
||||
particle_tmp(j,1) = iand(xor(particl_2(j,1),hole(j,1)),particl_2(j,1))
|
||||
particle_tmp(j,2) = iand(xor(particl_2(j,2),hole(j,2)),particl_2(j,2))
|
||||
enddo
|
||||
|
||||
call bitstring_to_list(particle_tmp(1,1),occ_particle_tmp(1,1),N_elec_in_key_part_2(1),N_int)
|
||||
call bitstring_to_list(particle_tmp(1,2),occ_particle_tmp(1,2),N_elec_in_key_part_2(2),N_int)
|
||||
call bitstring_to_list(hole_tmp (1,1),occ_hole_tmp (1,1),N_elec_in_key_hole_2(1),N_int)
|
||||
call bitstring_to_list(hole_tmp (1,2),occ_hole_tmp (1,2),N_elec_in_key_hole_2(2),N_int)
|
||||
|
||||
! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin)
|
||||
hole_save = hole
|
||||
if (ispin == 1) then
|
||||
integer :: jjj
|
||||
|
||||
do kk = 1,N_elec_in_key_hole_2(other_spin)
|
||||
hole = hole_save
|
||||
i_b = occ_hole_tmp(kk,other_spin)
|
||||
ASSERT (i_b > 0)
|
||||
ASSERT (i_b <= mo_tot_num)
|
||||
k = ishft(i_b-1,-bit_kind_shift)+1
|
||||
j = i_b-ishft(k-1,bit_kind_shift)-1
|
||||
hole(k,other_spin) = ibclr(hole(k,other_spin),j)
|
||||
do jjj=1,N_elec_in_key_part_2(other_spin) ! particule
|
||||
j_b = occ_particle_tmp(jjj,other_spin)
|
||||
ASSERT (j_b > 0)
|
||||
ASSERT (j_b <= mo_tot_num)
|
||||
if(dabs( mo_bielec_integral(j_a,j_b,i_a,i_b))<thresh)cycle
|
||||
key = hole
|
||||
k = ishft(j_b-1,-bit_kind_shift)+1
|
||||
l = j_b-ishft(k-1,bit_kind_shift)-1
|
||||
key(k,other_spin) = ibset(key(k,other_spin),l)
|
||||
call i_H_j(key,key_in,N_int,hij_elec)
|
||||
if(dabs(hij_elec)>=thresh) then
|
||||
key_idx += 1
|
||||
do k=1,N_int
|
||||
keys_out(k,1,key_idx) = key(k,1)
|
||||
keys_out(k,2,key_idx) = key(k,2)
|
||||
enddo
|
||||
hij_tab(key_idx) = hij_elec
|
||||
ASSERT (key_idx <= size_max)
|
||||
if (key_idx == size_max) then
|
||||
$omp_set_lock
|
||||
$keys_work
|
||||
$omp_unset_lock
|
||||
key_idx = 0
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
if (key_idx > ishft(size_max,-5)) then
|
||||
if ($omp_test_lock) then
|
||||
$keys_work
|
||||
$omp_unset_lock
|
||||
key_idx = 0
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
! does all the mono excitations of the same spin
|
||||
do kk = 1,N_elec_in_key_hole_2(ispin)
|
||||
i_b = occ_hole_tmp(kk,ispin)
|
||||
ASSERT (i_b > 0)
|
||||
ASSERT (i_b <= mo_tot_num)
|
||||
if (i_b <= i_a.or.i_b == j_a) cycle
|
||||
hole = hole_save
|
||||
k = ishft(i_b-1,-bit_kind_shift)+1
|
||||
j = i_b-ishft(k-1,bit_kind_shift)-1
|
||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||
do jjj=1,N_elec_in_key_part_2(ispin)
|
||||
j_b = occ_particle_tmp(jjj,ispin)
|
||||
ASSERT (j_b > 0)
|
||||
ASSERT (j_b <= mo_tot_num)
|
||||
if (j_b <= j_a) cycle
|
||||
if(dabs( mo_bielec_integral(j_a,j_b,i_b,i_a))<thresh)cycle
|
||||
key = hole
|
||||
k = ishft(j_b-1,-bit_kind_shift)+1
|
||||
l = j_b-ishft(k-1,bit_kind_shift)-1
|
||||
key(k,ispin) = ibset(key(k,ispin),l)
|
||||
!! a^((+)_j_b(ispin) a_i_b(ispin) : mono exc :: orb(i_b,ispin) --> orb(j_b,ispin)
|
||||
|
||||
call i_H_j(key,key_in,N_int,hij_elec)
|
||||
if(dabs(hij_elec)>=thresh) then
|
||||
key_idx += 1
|
||||
do k=1,N_int
|
||||
keys_out(k,1,key_idx) = key(k,1)
|
||||
keys_out(k,2,key_idx) = key(k,2)
|
||||
enddo
|
||||
hij_tab(key_idx) = hij_elec
|
||||
ASSERT (key_idx <= size_max)
|
||||
if (key_idx == size_max) then
|
||||
$omp_set_lock
|
||||
$keys_work
|
||||
$omp_unset_lock
|
||||
key_idx = 0
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
if (key_idx > ishft(size_max,-5)) then
|
||||
if ($omp_test_lock) then
|
||||
$keys_work
|
||||
$omp_unset_lock
|
||||
key_idx = 0
|
||||
endif
|
||||
endif
|
||||
enddo! kk
|
||||
enddo ! ii
|
||||
$omp_enddo
|
||||
enddo ! ispin
|
||||
$omp_set_lock
|
||||
$keys_work
|
||||
$omp_unset_lock
|
||||
deallocate (keys_out,hij_tab,ia_ja_pairs)
|
||||
$omp_end_parallel
|
||||
$omp_destroy_lock
|
||||
$finalization
|
||||
|
||||
end
|
||||
|
||||
subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
implicit none
|
||||
$declarations
|
||||
integer(omp_lock_kind) :: lck
|
||||
integer(bit_kind),intent(in) :: key_in(N_int,2)
|
||||
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
||||
double precision, allocatable :: hij_tab(:)
|
||||
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
|
||||
integer(bit_kind) :: hole_2(N_int,2), particl_2(N_int,2)
|
||||
integer(bit_kind) :: hole_save(N_int,2)
|
||||
integer(bit_kind) :: key(N_int,2),hole(N_int,2), particle(N_int,2)
|
||||
integer(bit_kind) :: hole_tmp(N_int,2), particle_tmp(N_int,2)
|
||||
integer :: ii,i,jj,j,k,ispin,l
|
||||
integer :: occ_particle(N_int*bit_kind_size,2)
|
||||
integer :: occ_hole(N_int*bit_kind_size,2)
|
||||
integer :: occ_particle_tmp(N_int*bit_kind_size,2)
|
||||
integer :: occ_hole_tmp(N_int*bit_kind_size,2)
|
||||
integer :: kk,pp,other_spin,key_idx
|
||||
integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
|
||||
integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
|
||||
|
||||
integer,parameter :: size_max = $size_max
|
||||
double precision :: hij_elec, thresh
|
||||
integer, allocatable :: ia_ja_pairs(:,:,:)
|
||||
double precision :: diag_H_mat_elem, E_ref
|
||||
|
||||
PROVIDE mo_integrals_map
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
|
||||
$set_i_H_j_threshold
|
||||
|
||||
$omp_init_lock
|
||||
|
||||
|
||||
E_ref = diag_H_mat_elem(key_in,N_int)
|
||||
|
||||
$initialization
|
||||
|
||||
$omp_parallel
|
||||
allocate (keys_out(N_int,2,size_max),hij_tab(size_max))
|
||||
!!!! First couple hole particle
|
||||
do j = 1, N_int
|
||||
hole(j,1) = iand(hole_1(j,1),key_in(j,1))
|
||||
hole(j,2) = iand(hole_1(j,2),key_in(j,2))
|
||||
particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
|
||||
particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
|
||||
enddo
|
||||
|
||||
call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int)
|
||||
call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
|
||||
call bitstring_to_list(hole (1,1),occ_hole (1,1),N_elec_in_key_hole_1(1),N_int)
|
||||
call bitstring_to_list(hole (1,2),occ_hole (1,2),N_elec_in_key_hole_1(2),N_int)
|
||||
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
|
||||
|
||||
do ispin=1,2
|
||||
i=0
|
||||
do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
|
||||
i_a = occ_hole(ii,ispin)
|
||||
do jj=1,N_elec_in_key_part_1(ispin) !particule
|
||||
j_a = occ_particle(jj,ispin)
|
||||
i += 1
|
||||
ia_ja_pairs(1,i,ispin) = i_a
|
||||
ia_ja_pairs(2,i,ispin) = j_a
|
||||
enddo
|
||||
enddo
|
||||
ia_ja_pairs(1,0,ispin) = i
|
||||
enddo
|
||||
|
||||
key_idx = 0
|
||||
|
||||
integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
|
||||
integer(bit_kind) :: test(N_int,2)
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
hij_elec = 0.d0
|
||||
do ispin=1,2
|
||||
other_spin = iand(ispin,1)+1
|
||||
$omp_do
|
||||
do ii=1,ia_ja_pairs(1,0,ispin)
|
||||
i_a = ia_ja_pairs(1,ii,ispin)
|
||||
j_a = ia_ja_pairs(2,ii,ispin)
|
||||
hole = key_in
|
||||
k = ishft(i_a-1,-bit_kind_shift)+1
|
||||
j = i_a-ishft(k-1,bit_kind_shift)-1
|
||||
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
||||
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
||||
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
|
||||
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
||||
call i_H_j(hole,key_in,N_int,hij_elec)
|
||||
if(dabs(hij_elec) .ge. thresh)then
|
||||
key_idx += 1
|
||||
do k=1,N_int
|
||||
keys_out(k,1,key_idx) = hole(k,1)
|
||||
keys_out(k,2,key_idx) = hole(k,2)
|
||||
enddo
|
||||
hij_tab(key_idx) = hij_elec
|
||||
if (key_idx > ishft(size_max,-5)) then
|
||||
if ($omp_test_lock) then
|
||||
$keys_work
|
||||
$omp_unset_lock
|
||||
key_idx = 0
|
||||
endif
|
||||
endif
|
||||
if (key_idx == size_max) then
|
||||
$omp_set_lock
|
||||
$keys_work
|
||||
$omp_unset_lock
|
||||
key_idx = 0
|
||||
endif
|
||||
endif
|
||||
enddo ! ii
|
||||
$omp_enddo
|
||||
enddo ! ispin
|
||||
$omp_set_lock
|
||||
$keys_work
|
||||
$omp_unset_lock
|
||||
deallocate (keys_out,hij_tab,ia_ja_pairs)
|
||||
$omp_end_parallel
|
||||
$omp_destroy_lock
|
||||
$finalization
|
||||
|
||||
end
|
||||
|
||||
1
src/Dets/NEEDED_MODULES
Normal file
1
src/Dets/NEEDED_MODULES
Normal file
@ -0,0 +1 @@
|
||||
AOs BiInts Bitmask Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
|
||||
54
src/Dets/README.rst
Normal file
54
src/Dets/README.rst
Normal file
@ -0,0 +1,54 @@
|
||||
===========
|
||||
Dets Module
|
||||
===========
|
||||
|
||||
This module contains the determinants of the CI wave function.
|
||||
|
||||
H is applied on the list of generator determinants. Selected determinants
|
||||
are added into the *H_apply buffer*. Then the new wave function is
|
||||
constructred as the concatenation of the odl wave function and
|
||||
some determinants of the H_apply buffer. Generator determinants are built
|
||||
as a subset of the determinants of the wave function.
|
||||
|
||||
|
||||
Assumptions
|
||||
===========
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* The MOs are orthonormal
|
||||
* All the determinants have the same number of electrons
|
||||
* The determinants are orthonormal
|
||||
* The number of generator determinants <= the number of determinants
|
||||
* All the determinants in the H_apply buffer are supposed to be different from the
|
||||
wave function determinants
|
||||
* All the determinants in the H_apply buffer are supposed to be unique
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
|
||||
|
||||
69
src/Dets/determinants.irp.f
Normal file
69
src/Dets/determinants.irp.f
Normal file
@ -0,0 +1,69 @@
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_states ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states to consider
|
||||
END_DOC
|
||||
N_states = 1
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of determinants in the wave function
|
||||
END_DOC
|
||||
N_det = max(1,N_states)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef, (N_det,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! The wave function. Initialized with Hartree-Fock
|
||||
END_DOC
|
||||
|
||||
integer, save :: ifirst = 0
|
||||
|
||||
if (ifirst == 0) then
|
||||
ifirst = 1
|
||||
psi_det = 0_bit_kind
|
||||
psi_coef = 0.d0
|
||||
|
||||
integer :: i
|
||||
do i=1,N_int
|
||||
psi_det(i,1,1) = HF_bitmask(i,1)
|
||||
psi_det(i,2,1) = HF_bitmask(i,2)
|
||||
enddo
|
||||
|
||||
do i=1,N_states
|
||||
psi_coef(i,i) = 1.d0
|
||||
enddo
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator determinants in the wave function
|
||||
END_DOC
|
||||
N_det_generators = N_det
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,N_det) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Determinants on which H is applied
|
||||
END_DOC
|
||||
psi_generators = 0_bit_kind
|
||||
integer :: i
|
||||
|
||||
do i=1,N_int
|
||||
psi_generators(i,1,1) = psi_det(i,1,1)
|
||||
psi_generators(i,2,1) = psi_det(i,1,1)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
57
src/Dets/determinants_bitmasks.irp.f
Normal file
57
src/Dets/determinants_bitmasks.irp.f
Normal file
@ -0,0 +1,57 @@
|
||||
use bitmasks
|
||||
|
||||
integer, parameter :: hole_ = 1
|
||||
integer, parameter :: particle_ = 2
|
||||
integer, parameter :: hole2_ = 3
|
||||
integer, parameter :: particle2_= 4
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_single_exc_bitmasks ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of single excitation bitmasks
|
||||
END_DOC
|
||||
N_single_exc_bitmasks = 1
|
||||
!TODO : Read from input!
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_bitmasks) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! single_exc_bitmask(:,1,i) is the bitmask for holes
|
||||
! single_exc_bitmask(:,2,i) is the bitmask for particles
|
||||
! for a given couple of hole/particle excitations i.
|
||||
END_DOC
|
||||
|
||||
single_exc_bitmask(:,hole_,1) = HF_bitmask(:,1)
|
||||
single_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2))
|
||||
!TODO : Read from input!
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of double excitation bitmasks
|
||||
END_DOC
|
||||
N_double_exc_bitmasks = 1
|
||||
!TODO : Read from input!
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
|
||||
! double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
|
||||
! double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
|
||||
! double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
|
||||
! for a given couple of hole/particle excitations i.
|
||||
END_DOC
|
||||
|
||||
double_exc_bitmask(:,hole_,1) = HF_bitmask(:,1)
|
||||
double_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2))
|
||||
double_exc_bitmask(:,hole2_,1) = HF_bitmask(:,1)
|
||||
double_exc_bitmask(:,particle2_,1) = not(HF_bitmask(:,2))
|
||||
|
||||
!TODO : Read from input!
|
||||
END_PROVIDER
|
||||
|
||||
34
src/Dets/s2.irp.f
Normal file
34
src/Dets/s2.irp.f
Normal file
@ -0,0 +1,34 @@
|
||||
subroutine get_s2(key_i,key_j,phase,Nint)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns <S^2>
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: key_i(Nint,2)
|
||||
integer, intent(in) :: key_j(Nint,2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: phase_spsm
|
||||
integer :: nup, i
|
||||
|
||||
phase = 0.d0
|
||||
!$FORCEINLINE
|
||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||
select case (degree)
|
||||
case(2)
|
||||
call get_double_excitation(key_i,key_j,exc,phase_spsm,Nint)
|
||||
if (exc(0,1,1) == 1) then ! Mono alpha + mono-beta
|
||||
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
|
||||
phase = -phase_spsm
|
||||
endif
|
||||
endif
|
||||
case(0)
|
||||
nup = 0
|
||||
do i=1,Nint
|
||||
nup += popcnt(iand(xor(key_i(i,1),key_i(i,2)),key_i(i,1)))
|
||||
enddo
|
||||
phase = dble(nup)
|
||||
end select
|
||||
end
|
||||
|
||||
949
src/Dets/slater_rules.irp.f
Normal file
949
src/Dets/slater_rules.irp.f
Normal file
@ -0,0 +1,949 @@
|
||||
subroutine get_excitation_degree(key1,key2,degree,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the excitation degree between two determinants
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: degree
|
||||
|
||||
integer :: l
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
|
||||
degree = popcnt(xor( key1(1,1), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2), key2(1,2)))
|
||||
!DEC$ NOUNROLL
|
||||
do l=2,Nint
|
||||
degree = degree+ popcnt(xor( key1(l,1), key2(l,1))) + &
|
||||
popcnt(xor( key1(l,2), key2(l,2)))
|
||||
enddo
|
||||
ASSERT (degree >= 0)
|
||||
degree = ishft(degree,-1)
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the excitation operators between two determinants and the phase
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det1(Nint,2)
|
||||
integer(bit_kind), intent(in) :: det2(Nint,2)
|
||||
integer, intent(out) :: exc(0:2,2,2)
|
||||
integer, intent(out) :: degree
|
||||
double precision, intent(out) :: phase
|
||||
! exc(number,hole/particle,spin)
|
||||
! ex :
|
||||
! exc(0,1,1) = number of holes alpha
|
||||
! exc(0,2,1) = number of particle alpha
|
||||
! exc(0,2,2) = number of particle beta
|
||||
! exc(1,2,1) = first particle alpha
|
||||
! exc(1,1,1) = first hole alpha
|
||||
! exc(1,2,2) = first particle beta
|
||||
! exc(1,1,2) = first hole beta
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
call get_excitation_degree(det1,det2,degree,Nint)
|
||||
select case (degree)
|
||||
|
||||
case (3:)
|
||||
degree = -1
|
||||
return
|
||||
|
||||
case (2)
|
||||
call get_double_excitation(det1,det2,exc,phase,Nint)
|
||||
return
|
||||
|
||||
case (1)
|
||||
call get_mono_excitation(det1,det2,exc,phase,Nint)
|
||||
return
|
||||
|
||||
case(0)
|
||||
return
|
||||
|
||||
end select
|
||||
end
|
||||
|
||||
subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Decodes the exc arrays returned by get_excitation.
|
||||
! h1,h2 : Holes
|
||||
! p1,p2 : Particles
|
||||
! s1,s2 : Spins (1:alpha, 2:beta)
|
||||
! degree : Degree of excitation
|
||||
END_DOC
|
||||
integer, intent(in) :: exc(0:2,2,2),degree
|
||||
integer, intent(out) :: h1,h2,p1,p2,s1,s2
|
||||
ASSERT (degree > 0)
|
||||
ASSERT (degree < 3)
|
||||
|
||||
select case(degree)
|
||||
case(2)
|
||||
if (exc(0,1,1) == 2) then
|
||||
h1 = exc(1,1,1)
|
||||
h2 = exc(2,1,1)
|
||||
p1 = exc(1,2,1)
|
||||
p2 = exc(2,2,1)
|
||||
s1 = 1
|
||||
s2 = 1
|
||||
else if (exc(0,1,2) == 2) then
|
||||
h1 = exc(1,1,2)
|
||||
h2 = exc(2,1,2)
|
||||
p1 = exc(1,2,2)
|
||||
p2 = exc(2,2,2)
|
||||
s1 = 2
|
||||
s2 = 2
|
||||
else
|
||||
h1 = exc(1,1,1)
|
||||
h2 = exc(1,1,2)
|
||||
p1 = exc(1,2,1)
|
||||
p2 = exc(1,2,2)
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
endif
|
||||
case(1)
|
||||
if (exc(0,1,1) == 1) then
|
||||
h1 = exc(1,1,1)
|
||||
h2 = 0
|
||||
p1 = exc(1,2,1)
|
||||
p2 = 0
|
||||
s1 = 1
|
||||
s2 = 0
|
||||
else
|
||||
h1 = exc(1,1,2)
|
||||
h2 = 0
|
||||
p1 = exc(1,2,2)
|
||||
p2 = 0
|
||||
s1 = 2
|
||||
s2 = 0
|
||||
endif
|
||||
case(0)
|
||||
h1 = 0
|
||||
p1 = 0
|
||||
h2 = 0
|
||||
p2 = 0
|
||||
s1 = 0
|
||||
s2 = 0
|
||||
end select
|
||||
end
|
||||
|
||||
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the two excitation operators between two doubly excited determinants and the phase
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det1(Nint,2)
|
||||
integer(bit_kind), intent(in) :: det2(Nint,2)
|
||||
integer, intent(out) :: exc(0:2,2,2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: tz
|
||||
integer :: l, ispin, idx_hole, idx_particle, ishift
|
||||
integer :: nperm
|
||||
integer :: i,j,k,m,n
|
||||
integer :: high, low
|
||||
integer :: a,b,c,d
|
||||
integer(bit_kind) :: hole, particle, tmp
|
||||
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
nperm = 0
|
||||
exc(0,1,1) = 0
|
||||
exc(0,2,1) = 0
|
||||
exc(0,1,2) = 0
|
||||
exc(0,2,2) = 0
|
||||
do ispin = 1,2
|
||||
idx_particle = 0
|
||||
idx_hole = 0
|
||||
ishift = 1-bit_kind_size
|
||||
do l=1,Nint
|
||||
ishift = ishift + bit_kind_size
|
||||
if (det1(l,ispin) == det2(l,ispin)) then
|
||||
cycle
|
||||
endif
|
||||
tmp = xor( det1(l,ispin), det2(l,ispin) )
|
||||
particle = iand(tmp, det2(l,ispin))
|
||||
hole = iand(tmp, det1(l,ispin))
|
||||
do while (particle /= 0_bit_kind)
|
||||
tz = trailz(particle)
|
||||
idx_particle = idx_particle + 1
|
||||
exc(0,2,ispin) = exc(0,2,ispin) + 1
|
||||
exc(idx_particle,2,ispin) = tz+ishift
|
||||
particle = iand(particle,particle-1_bit_kind)
|
||||
enddo
|
||||
if (iand(exc(0,1,ispin),exc(0,2,ispin))==2) then ! exc(0,1,ispin)==2 or exc(0,2,ispin)==2
|
||||
exit
|
||||
endif
|
||||
do while (hole /= 0_bit_kind)
|
||||
tz = trailz(hole)
|
||||
idx_hole = idx_hole + 1
|
||||
exc(0,1,ispin) = exc(0,1,ispin) + 1
|
||||
exc(idx_hole,1,ispin) = tz+ishift
|
||||
hole = iand(hole,hole-1_bit_kind)
|
||||
enddo
|
||||
if (iand(exc(0,1,ispin),exc(0,2,ispin))==2) then ! exc(0,1,ispin)==2 or exc(0,2,ispin)
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
||||
! TODO : Voir si il faut sortir i,n,k,m du case.
|
||||
|
||||
select case (exc(0,1,ispin))
|
||||
case(0)
|
||||
cycle
|
||||
|
||||
case(1)
|
||||
low = min(exc(1,1,ispin), exc(1,2,ispin))
|
||||
high = max(exc(1,1,ispin), exc(1,2,ispin))
|
||||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high,bit_kind_size-1)
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||
iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
|
||||
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin), &
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind)) + &
|
||||
popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i,ispin))
|
||||
end do
|
||||
endif
|
||||
|
||||
case (2)
|
||||
|
||||
do i=1,2
|
||||
low = min(exc(i,1,ispin), exc(i,2,ispin))
|
||||
high = max(exc(i,1,ispin), exc(i,2,ispin))
|
||||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high,bit_kind_size-1)
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||
iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
|
||||
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin), &
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind)) + &
|
||||
popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
do l=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(l,ispin))
|
||||
end do
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
a = min(exc(1,1,ispin), exc(1,2,ispin))
|
||||
b = max(exc(1,1,ispin), exc(1,2,ispin))
|
||||
c = min(exc(2,1,ispin), exc(2,2,ispin))
|
||||
d = max(exc(2,1,ispin), exc(2,2,ispin))
|
||||
if (c>a .and. c<b .and. d>b) then
|
||||
nperm = nperm + 1
|
||||
endif
|
||||
exit
|
||||
end select
|
||||
|
||||
enddo
|
||||
phase = phase_dble(iand(nperm,1))
|
||||
|
||||
end
|
||||
|
||||
subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the excitation operator between two singly excited determinants and the phase
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det1(Nint,2)
|
||||
integer(bit_kind), intent(in) :: det2(Nint,2)
|
||||
integer, intent(out) :: exc(0:2,2,2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: tz
|
||||
integer :: l, ispin, idx_hole, idx_particle, ishift
|
||||
integer :: nperm
|
||||
integer :: i,j,k,m,n
|
||||
integer :: high, low
|
||||
integer :: a,b,c,d
|
||||
integer(bit_kind) :: hole, particle, tmp
|
||||
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
nperm = 0
|
||||
exc(0,1,1) = 0
|
||||
exc(0,2,1) = 0
|
||||
exc(0,1,2) = 0
|
||||
exc(0,2,2) = 0
|
||||
do ispin = 1,2
|
||||
ishift = 1-bit_kind_size
|
||||
do l=1,Nint
|
||||
ishift = ishift + bit_kind_size
|
||||
if (det1(l,ispin) == det2(l,ispin)) then
|
||||
cycle
|
||||
endif
|
||||
tmp = xor( det1(l,ispin), det2(l,ispin) )
|
||||
particle = iand(tmp, det2(l,ispin))
|
||||
hole = iand(tmp, det1(l,ispin))
|
||||
if (particle /= 0_bit_kind) then
|
||||
tz = trailz(particle)
|
||||
exc(0,2,ispin) = 1
|
||||
exc(1,2,ispin) = tz+ishift
|
||||
endif
|
||||
if (hole /= 0_bit_kind) then
|
||||
tz = trailz(hole)
|
||||
exc(0,1,ispin) = 1
|
||||
exc(1,1,ispin) = tz+ishift
|
||||
endif
|
||||
|
||||
if ( iand(exc(0,1,ispin),exc(0,2,ispin)) /= 1) then ! exc(0,1,ispin)/=1 and exc(0,2,ispin) /= 1
|
||||
cycle
|
||||
endif
|
||||
|
||||
low = min(exc(1,1,ispin),exc(1,2,ispin))
|
||||
high = max(exc(1,1,ispin),exc(1,2,ispin))
|
||||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low,bit_kind_size-1) ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high,bit_kind_size-1)
|
||||
if (j==k) then
|
||||
nperm = popcnt(iand(det1(j,ispin), &
|
||||
iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind)))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind)) +&
|
||||
popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind))
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i,ispin))
|
||||
end do
|
||||
endif
|
||||
phase = phase_dble(iand(nperm,1))
|
||||
return
|
||||
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine i_H_j(key_i,key_j,Nint,hij)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns <i|H|j> where i and j are determinants
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||
double precision, intent(out) :: hij
|
||||
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: get_mo_bielec_integral
|
||||
integer :: m,n,p,q
|
||||
integer :: i,j,k
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
double precision :: diag_H_mat_elem, phase,phase_2
|
||||
integer :: n_occ_alpha, n_occ_beta
|
||||
logical :: has_mipi(Nint*bit_kind_size)
|
||||
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
|
||||
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||
|
||||
hij = 0.d0
|
||||
!DEC$ FORCEINLINE
|
||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||
select case (degree)
|
||||
case (2)
|
||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha, mono beta
|
||||
hij = phase*get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(1,1,2), &
|
||||
exc(1,2,1), &
|
||||
exc(1,2,2) ,mo_integrals_map)
|
||||
else if (exc(0,1,1) == 2) then
|
||||
! Double alpha
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(1,2,1), &
|
||||
exc(2,2,1) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(2,2,1), &
|
||||
exc(1,2,1) ,mo_integrals_map) )
|
||||
else if (exc(0,1,2) == 2) then
|
||||
! Double beta
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(1,2,2), &
|
||||
exc(2,2,2) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(2,2,2), &
|
||||
exc(1,2,2) ,mo_integrals_map) )
|
||||
endif
|
||||
case (1)
|
||||
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||
call bitstring_to_list(key_i(1,1), occ(1,1), n_occ_alpha, Nint)
|
||||
call bitstring_to_list(key_i(1,2), occ(1,2), n_occ_beta, Nint)
|
||||
has_mipi = .False.
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha
|
||||
m = exc(1,1,1)
|
||||
p = exc(1,2,1)
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
|
||||
do k = 1, elec_alpha_num
|
||||
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
hij = hij + mipi(occ(k,2))
|
||||
enddo
|
||||
|
||||
else
|
||||
! Mono beta
|
||||
m = exc(1,1,2)
|
||||
p = exc(1,2,2)
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
|
||||
do k = 1, elec_alpha_num
|
||||
hij = hij + mipi(occ(k,1))
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
|
||||
enddo
|
||||
|
||||
endif
|
||||
hij = phase*(hij + mo_mono_elec_integral(m,p))
|
||||
|
||||
case (0)
|
||||
hij = diag_H_mat_elem(key_i,Nint)
|
||||
end select
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine i_H_psim(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
|
||||
integer, intent(in) :: keys(Nint,2,Ndet_max)
|
||||
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
||||
integer, intent(in) :: key(Nint,2)
|
||||
double precision, intent(out) :: i_H_psi_array(Nstate)
|
||||
|
||||
integer :: i, ii,j
|
||||
double precision :: phase
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: hij
|
||||
integer :: idx(0:Ndet)
|
||||
|
||||
i_H_psi_array = 0.d0
|
||||
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
||||
do ii=1,idx(0)
|
||||
i = idx(ii)
|
||||
!DEC$ FORCEINLINE
|
||||
call i_H_j(keys(1,1,i),key,Nint,hij)
|
||||
do j = 1, Nstate
|
||||
i_H_psi_array(j) = i_H_psi_array(j) + coef(i,j)*hij
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,sze_max,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Applies get_excitation_degree to an array of determinants
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze,sze_max
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze_max)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: degree(sze)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,l
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze > 0)
|
||||
ASSERT (sze_max >= sze)
|
||||
|
||||
l=1
|
||||
if (Nint==1) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree(l) = ishft(popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))),-1)
|
||||
if (degree(l) < 3) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree(l) = ishft(popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))),-1)
|
||||
if (degree(l) < 3) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree(l) = ishft( popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2))),-1)
|
||||
if (degree(l) < 3) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree(l) = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do l=1,Nint
|
||||
degree(l) = degree(l)+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
|
||||
popcnt(xor( key1(l,2,i), key2(l,2)))
|
||||
enddo
|
||||
degree(l) = ishft(degree(l),-1)
|
||||
if (degree(l) < 3) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine filter_connected(key1,key2,Nint,sze,sze_max,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze,sze_max
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze_max)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,j,l
|
||||
integer :: degree_x2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze > 0)
|
||||
ASSERT (sze_max >= sze)
|
||||
|
||||
l=1
|
||||
|
||||
if (Nint==1) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 < 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do j=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
|
||||
popcnt(xor( key1(j,2,i), key2(j,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,sze_max,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint, sze,sze_max
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze_max)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,l
|
||||
integer :: degree_x2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze > 0)
|
||||
ASSERT (sze_max >= sze)
|
||||
|
||||
l=1
|
||||
|
||||
if (Nint==1) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
do i=1,sze
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do l=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
|
||||
popcnt(xor( key1(l,2,i), key2(l,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
|
||||
|
||||
double precision function diag_H_mat_elem(det_in,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes <i|H|i>
|
||||
END_DOC
|
||||
integer,intent(in) :: Nint
|
||||
integer(bit_kind),intent(in) :: det_in(Nint,2)
|
||||
|
||||
integer(bit_kind) :: hole(Nint,2)
|
||||
integer(bit_kind) :: particle(Nint,2)
|
||||
integer :: i, nexc(2), ispin
|
||||
integer :: occ_particle(Nint*bit_kind_size,2)
|
||||
integer :: occ_hole(Nint*bit_kind_size,2)
|
||||
integer(bit_kind) :: det_tmp(Nint,2)
|
||||
integer :: na, nb
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
|
||||
|
||||
nexc(1) = 0
|
||||
nexc(2) = 0
|
||||
do i=1,Nint
|
||||
hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
|
||||
hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
|
||||
particle(i,1) = iand(hole(i,1),det_in(i,1))
|
||||
particle(i,2) = iand(hole(i,2),det_in(i,2))
|
||||
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
|
||||
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
|
||||
nexc(1) += popcnt(hole(i,1))
|
||||
nexc(2) += popcnt(hole(i,2))
|
||||
enddo
|
||||
|
||||
diag_H_mat_elem = ref_bitmask_energy
|
||||
if (nexc(1)+nexc(2) == 0) then
|
||||
return
|
||||
endif
|
||||
|
||||
!call debug_det(det_in,Nint)
|
||||
integer :: tmp
|
||||
call bitstring_to_list(particle(1,1), occ_particle(1,1), tmp, Nint)
|
||||
ASSERT (tmp == nexc(1))
|
||||
call bitstring_to_list(particle(1,2), occ_particle(1,2), tmp, Nint)
|
||||
ASSERT (tmp == nexc(2))
|
||||
call bitstring_to_list(hole(1,1), occ_hole(1,1), tmp, Nint)
|
||||
ASSERT (tmp == nexc(1))
|
||||
call bitstring_to_list(hole(1,2), occ_hole(1,2), tmp, Nint)
|
||||
ASSERT (tmp == nexc(2))
|
||||
|
||||
det_tmp = ref_bitmask
|
||||
do ispin=1,2
|
||||
na = elec_num_tab(ispin)
|
||||
nb = elec_num_tab(iand(ispin,1)+1)
|
||||
do i=1,nexc(ispin)
|
||||
!DIR$ FORCEINLINE
|
||||
call ac_operator( occ_particle(i,ispin), ispin, det_tmp, diag_H_mat_elem, Nint,na,nb)
|
||||
!DIR$ FORCEINLINE
|
||||
call a_operator ( occ_hole (i,ispin), ispin, det_tmp, diag_H_mat_elem, Nint,na,nb)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Needed for diag_H_mat_elem
|
||||
END_DOC
|
||||
integer, intent(in) :: iorb, ispin, Nint
|
||||
integer, intent(inout) :: na, nb
|
||||
integer(bit_kind), intent(inout) :: key(Nint,2)
|
||||
double precision, intent(inout) :: hjj
|
||||
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
integer :: other_spin
|
||||
integer :: k,l,i
|
||||
|
||||
ASSERT (iorb > 0)
|
||||
ASSERT (ispin > 0)
|
||||
ASSERT (ispin < 3)
|
||||
ASSERT (Nint > 0)
|
||||
|
||||
k = ishft(iorb-1,-bit_kind_shift)+1
|
||||
ASSERT (k > 0)
|
||||
l = iorb - ishft(k-1,bit_kind_shift)-1
|
||||
key(k,ispin) = ibclr(key(k,ispin),l)
|
||||
other_spin = iand(ispin,1)+1
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
call get_occ_from_key(key,occ,Nint)
|
||||
na -= 1
|
||||
|
||||
hjj -= mo_mono_elec_integral(iorb,iorb)
|
||||
|
||||
! Same spin
|
||||
do i=1,na
|
||||
hjj -= mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
|
||||
enddo
|
||||
|
||||
! Opposite spin
|
||||
do i=1,nb
|
||||
hjj -= mo_bielec_integral_jj(occ(i,other_spin),iorb)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Needed for diag_H_mat_elem
|
||||
END_DOC
|
||||
integer, intent(in) :: iorb, ispin, Nint
|
||||
integer, intent(inout) :: na, nb
|
||||
integer(bit_kind), intent(inout) :: key(Nint,2)
|
||||
double precision, intent(inout) :: hjj
|
||||
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
integer :: other_spin
|
||||
integer :: k,l,i
|
||||
|
||||
ASSERT (iorb > 0)
|
||||
ASSERT (ispin > 0)
|
||||
ASSERT (ispin < 3)
|
||||
ASSERT (Nint > 0)
|
||||
|
||||
integer :: tmp
|
||||
!DIR$ FORCEINLINE
|
||||
call bitstring_to_list(key(1,1), occ(1,1), tmp, Nint)
|
||||
ASSERT (tmp == elec_alpha_num)
|
||||
!DIR$ FORCEINLINE
|
||||
call bitstring_to_list(key(1,2), occ(1,2), tmp, Nint)
|
||||
ASSERT (tmp == elec_beta_num)
|
||||
|
||||
k = ishft(iorb-1,-bit_kind_shift)+1
|
||||
ASSERT (k > 0)
|
||||
l = iorb - ishft(k-1,bit_kind_shift)-1
|
||||
key(k,ispin) = ibset(key(k,ispin),l)
|
||||
other_spin = iand(ispin,1)+1
|
||||
|
||||
hjj += mo_mono_elec_integral(iorb,iorb)
|
||||
|
||||
! Same spin
|
||||
do i=1,na
|
||||
hjj += mo_bielec_integral_jj_anti(occ(i,ispin),iorb)
|
||||
enddo
|
||||
|
||||
! Opposite spin
|
||||
do i=1,nb
|
||||
hjj += mo_bielec_integral_jj(occ(i,other_spin),iorb)
|
||||
enddo
|
||||
na += 1
|
||||
end
|
||||
|
||||
subroutine get_occ_from_key(key,occ,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns a list of occupation numbers from a bitstring
|
||||
END_DOC
|
||||
integer(bit_kind), intent(in) :: key(Nint,2)
|
||||
integer , intent(in) :: Nint
|
||||
integer , intent(out) :: occ(Nint*bit_kind_size,2)
|
||||
integer :: tmp
|
||||
|
||||
call bitstring_to_list(key(1,1), occ(1,1), tmp, Nint)
|
||||
call bitstring_to_list(key(1,2), occ(1,2), tmp, Nint)
|
||||
|
||||
end
|
||||
15
src/Dets/utils.irp.f
Normal file
15
src/Dets/utils.irp.f
Normal file
@ -0,0 +1,15 @@
|
||||
BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(n_det,n_det) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! H matrix on the basis of the slater deter;inants defined by psi_det
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
double precision :: hij
|
||||
do i =1,N_det
|
||||
do j =i,N_det
|
||||
call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
|
||||
H_matrix_all_dets(i,j) = hij
|
||||
H_matrix_all_dets(j,i) = hij
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
@ -10,7 +10,7 @@ Assumptions
|
||||
===========
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. ASSUMPTIONS.rst file.
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* ``elec_num`` >= 0
|
||||
* ``elec_alpha_num`` >= 0
|
||||
@ -28,3 +28,27 @@ Needed Modules
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L/BEGIN_PROVIDER [ integer, elec_alpha_num ]/;"
|
||||
>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L/&BEGIN_PROVIDER [ integer, elec_beta_num ]/;"
|
||||
>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L/&BEGIN_PROVIDER [ integer, elec_num ]/;"
|
||||
>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L/&BEGIN_PROVIDER [ integer, elec_num_tab, (2) ]/;"
|
||||
>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
|
||||
|
||||
|
||||
@ -5,3 +5,30 @@ Ezfio_files Module
|
||||
This modules essentially contains the name of the EZFIO directory in the
|
||||
``ezfio_filename`` variable. This is read as the first argument of the
|
||||
command-line, or as the ``QPACKAGE_INPUT`` environment variable.
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L/BEGIN_PROVIDER [ character*(128), ezfio_filename ]/;"
|
||||
>`_
|
||||
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
|
||||
variable if it is set, or as the 1st argument of the command line.
|
||||
|
||||
`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L/integer function getUnitAndOpen(f,mode)/;"
|
||||
>`_
|
||||
:f:
|
||||
file name
|
||||
.br
|
||||
:mode:
|
||||
'R' : READ, UNFORMATTED
|
||||
'W' : WRITE, UNFORMATTED
|
||||
'r' : READ, FORMATTED
|
||||
'w' : WRITE, FORMATTED
|
||||
'a' : APPEND, FORMATTED
|
||||
'x' : READ/WRITE, FORMATTED
|
||||
.br
|
||||
|
||||
|
||||
|
||||
|
||||
@ -15,3 +15,66 @@ Needed Modules
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46
|
||||
>`_
|
||||
Density matrix in the AO basis
|
||||
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1
|
||||
>`_
|
||||
Alpha and Beta density matrix in the AO basis
|
||||
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2
|
||||
>`_
|
||||
Alpha and Beta density matrix in the AO basis
|
||||
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1
|
||||
>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2
|
||||
>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41
|
||||
>`_
|
||||
If True, compute integrals on the fly
|
||||
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22
|
||||
>`_
|
||||
Maximum number of SCF iterations
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1
|
||||
>`_
|
||||
Threshold on the convergence of the Hartree Fock energy
|
||||
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5
|
||||
>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3
|
||||
>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2
|
||||
>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4
|
||||
>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1
|
||||
>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
|
||||
|
||||
@ -3,8 +3,8 @@ BEGIN_PROVIDER [ double precision,thresh_SCF ]
|
||||
BEGIN_DOC
|
||||
! Threshold on the convergence of the Hartree Fock energy
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_Hartree_Fock_thresh_SCF(has)
|
||||
if (has) then
|
||||
@ -13,6 +13,9 @@ BEGIN_PROVIDER [ double precision,thresh_SCF ]
|
||||
thresh_SCF = 1.d-10
|
||||
call ezfio_set_Hartree_Fock_thresh_SCF(thresh_SCF)
|
||||
endif
|
||||
call write_time(output_Hartree_Fock)
|
||||
call write_double(output_Hartree_Fock, thresh_SCF, &
|
||||
'thresh_SCF')
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
9
src/Hartree_Fock/tests/hf_energy.irp.f
Normal file
9
src/Hartree_Fock/tests/hf_energy.irp.f
Normal file
@ -0,0 +1,9 @@
|
||||
program test
|
||||
implicit none
|
||||
print *, 'HF energy :', HF_energy
|
||||
print *, 'ref_bitmask_energy :', ref_bitmask_energy
|
||||
print *, 'mono_elec_ref_bitmask_energy :', mono_elec_ref_bitmask_energy
|
||||
print *, 'kinetic_ref_bitmask_energy :', kinetic_ref_bitmask_energy
|
||||
print *, 'nucl_elec_ref_bitmask_energy :', nucl_elec_ref_bitmask_energy
|
||||
print *, 'bi_elec_ref_bitmask_energy :', bi_elec_ref_bitmask_energy
|
||||
end
|
||||
30
src/Hartree_Fock_AOs/README.rst
Normal file
30
src/Hartree_Fock_AOs/README.rst
Normal file
@ -0,0 +1,30 @@
|
||||
===================
|
||||
Hartree-Fock Module
|
||||
===================
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
|
||||
|
||||
@ -16,3 +16,28 @@ Needed Modules
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2
|
||||
>`_
|
||||
matrix of the coefficients of the mos generated by the
|
||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
|
||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26
|
||||
>`_
|
||||
overlap matrix of the ao_ortho_lowdin
|
||||
supposed to be the Identity
|
||||
|
||||
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
|
||||
|
||||
|
||||
@ -27,3 +27,42 @@ Needed Modules
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_coef, (ao_num_align,mo_tot_num) ]/;"
|
||||
>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
||||
|
||||
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]/;"
|
||||
>`_
|
||||
Molecular orbital coefficients on AO basis set
|
||||
|
||||
`mo_energy <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ double precision, mo_energy, (mo_tot_num) ]/;"
|
||||
>`_
|
||||
Fock diagonal elements
|
||||
|
||||
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ character*(64), mo_label ]/;"
|
||||
>`_
|
||||
Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ integer, mo_tot_num ]/;"
|
||||
>`_
|
||||
Total number of molecular orbitals and the size of the keys corresponding
|
||||
|
||||
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L/BEGIN_PROVIDER [ integer, mo_tot_num_align ]/;"
|
||||
>`_
|
||||
Aligned variable for dimensioning of arrays
|
||||
|
||||
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L/subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)/;"
|
||||
>`_
|
||||
None
|
||||
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L/subroutine save_mos/;"
|
||||
>`_
|
||||
None
|
||||
|
||||
|
||||
|
||||
@ -3,7 +3,7 @@ subroutine save_mos
|
||||
double precision, allocatable :: buffer(:,:)
|
||||
integer :: i,j
|
||||
|
||||
call system('save_current_mos.sh '//trim(ezfio_filename))
|
||||
call system('$QPACKAGE_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
|
||||
|
||||
call ezfio_set_mo_basis_mo_label(mo_label)
|
||||
allocate ( buffer(ao_num,mo_tot_num) )
|
||||
|
||||
@ -115,7 +115,7 @@ endif
|
||||
LIB+=$(EZFIO) $(MKL)
|
||||
IRPF90+=$(patsubst %, -I %, $(INCLUDE_DIRS)) $(IRPF90_FLAGS)
|
||||
|
||||
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES
|
||||
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES $(wildcard *.py)
|
||||
$(IRPF90)
|
||||
|
||||
Makefile.depend: Makefile
|
||||
|
||||
@ -11,3 +11,133 @@ Needed Modules
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L122
|
||||
>`_
|
||||
array of the mono electronic hamiltonian on the AOs basis
|
||||
: sum of the kinetic and nuclear electronic potential
|
||||
|
||||
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1
|
||||
>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L65
|
||||
>`_
|
||||
Overlap between absolute value of atomic basis functions:
|
||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
||||
|
||||
`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L2
|
||||
>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L3
|
||||
>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L4
|
||||
>`_
|
||||
Overlap between atomic basis functions:
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L11
|
||||
>`_
|
||||
None
|
||||
`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L2
|
||||
>`_
|
||||
None
|
||||
`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L1
|
||||
>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
.br
|
||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||
|
||||
`ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L2
|
||||
>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
.br
|
||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||
|
||||
`ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L3
|
||||
>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
.br
|
||||
{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
|
||||
|
||||
`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L125
|
||||
>`_
|
||||
array of the priminitve basis kinetic integrals
|
||||
\langle \chi_i |\hat{T}| \chi_j \rangle
|
||||
|
||||
`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L35
|
||||
>`_
|
||||
array of the mono electronic hamiltonian on the MOs basis
|
||||
: sum of the kinetic and nuclear electronic potential
|
||||
|
||||
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1
|
||||
>`_
|
||||
interaction nuclear electron
|
||||
|
||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L157
|
||||
>`_
|
||||
None
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L285
|
||||
>`_
|
||||
None
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L357
|
||||
>`_
|
||||
None
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L428
|
||||
>`_
|
||||
None
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82
|
||||
>`_
|
||||
None
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L409
|
||||
>`_
|
||||
None
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L473
|
||||
>`_
|
||||
None
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L457
|
||||
>`_
|
||||
None
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L486
|
||||
>`_
|
||||
None
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L502
|
||||
>`_
|
||||
None
|
||||
`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L1
|
||||
>`_
|
||||
None
|
||||
|
||||
|
||||
|
||||
@ -1 +1 @@
|
||||
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix
|
||||
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD
|
||||
|
||||
@ -16,3 +16,69 @@ Needed Modules
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_charge, (nucl_num) ]/;"
|
||||
>`_
|
||||
Nuclear charges
|
||||
|
||||
`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]/;"
|
||||
>`_
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ]/;"
|
||||
>`_
|
||||
Transposed array of nucl_coord
|
||||
|
||||
`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num_aligned,nucl_num) ]/;"
|
||||
>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num_aligned,nucl_num) ]/;"
|
||||
>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num_aligned,nucl_num) ]/;"
|
||||
>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num_aligned,nucl_num) ]/;"
|
||||
>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num_aligned,nucl_num) ]/;"
|
||||
>`_
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ character*(32), nucl_label, (nucl_num) ]/;"
|
||||
>`_
|
||||
Nuclear labels
|
||||
|
||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ integer, nucl_num ]/;"
|
||||
>`_
|
||||
Number of nuclei
|
||||
|
||||
`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/&BEGIN_PROVIDER [ integer, nucl_num_aligned ]/;"
|
||||
>`_
|
||||
Number of nuclei
|
||||
|
||||
`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nuclear_repulsion ]/;"
|
||||
>`_
|
||||
Nuclear repulsion energy
|
||||
|
||||
|
||||
|
||||
|
||||
@ -1,174 +1,198 @@
|
||||
BEGIN_PROVIDER [ integer, nucl_num ]
|
||||
&BEGIN_PROVIDER [ integer, nucl_num_aligned ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of nuclei
|
||||
END_DOC
|
||||
|
||||
PROVIDE ezfio_filename
|
||||
nucl_num = 0
|
||||
call ezfio_get_nuclei_nucl_num(nucl_num)
|
||||
ASSERT (nucl_num > 0)
|
||||
integer :: align_double
|
||||
nucl_num_aligned = align_double(nucl_num)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of nuclei
|
||||
END_DOC
|
||||
|
||||
PROVIDE ezfio_filename
|
||||
nucl_num = 0
|
||||
logical :: has
|
||||
call ezfio_has_nuclei_nucl_num(has)
|
||||
if (has) then
|
||||
call ezfio_get_nuclei_nucl_num(nucl_num)
|
||||
else
|
||||
print *, irp_here
|
||||
stop 1
|
||||
endif
|
||||
ASSERT (nucl_num > 0)
|
||||
integer :: align_double
|
||||
nucl_num_aligned = align_double(nucl_num)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, nucl_charge, (nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Nuclear charges
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
nucl_charge = -1.d0
|
||||
call ezfio_get_nuclei_nucl_charge(nucl_charge)
|
||||
ASSERT (nucl_charge(:) >= 0.d0)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Nuclear charges
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
nucl_charge = -1.d0
|
||||
logical :: has
|
||||
call ezfio_has_nuclei_nucl_charge(has)
|
||||
if (has) then
|
||||
call ezfio_get_nuclei_nucl_charge(nucl_charge)
|
||||
else
|
||||
print *, irp_here
|
||||
stop 1
|
||||
endif
|
||||
ASSERT (minval(nucl_charge) >= 0.d0)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ character*(32), nucl_label, (nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Nuclear labels
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
nucl_label = ""
|
||||
call ezfio_get_nuclei_nucl_label(nucl_label)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Nuclear labels
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
nucl_label = ""
|
||||
logical :: has
|
||||
call ezfio_has_nuclei_nucl_label(has)
|
||||
if (has) then
|
||||
call ezfio_get_nuclei_nucl_label(nucl_label)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Nuclear coordinates in the format (:, {x,y,z})
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
double precision, allocatable :: buffer(:,:)
|
||||
nucl_coord = 0.d0
|
||||
allocate (buffer(nucl_num,3))
|
||||
buffer = 0.d0
|
||||
call ezfio_get_nuclei_nucl_coord(buffer)
|
||||
integer :: i,j
|
||||
|
||||
do i=1,3
|
||||
do j=1,nucl_num
|
||||
nucl_coord(j,i) = buffer(j,i)
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Nuclear coordinates in the format (:, {x,y,z})
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
double precision, allocatable :: buffer(:,:)
|
||||
nucl_coord = 0.d0
|
||||
allocate (buffer(nucl_num,3))
|
||||
buffer = 0.d0
|
||||
logical :: has
|
||||
call ezfio_has_nuclei_nucl_coord(has)
|
||||
if (.not.has) then
|
||||
print *, irp_here
|
||||
stop 1
|
||||
endif
|
||||
call ezfio_get_nuclei_nucl_coord(buffer)
|
||||
integer :: i,j
|
||||
|
||||
do i=1,3
|
||||
do j=1,nucl_num
|
||||
nucl_coord(j,i) = buffer(j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
deallocate(buffer)
|
||||
deallocate(buffer)
|
||||
|
||||
character*(64), parameter :: f = '(A16, 4(X,F12.6))'
|
||||
character*(64), parameter :: ft= '(A16, 4(X,A12 ))'
|
||||
double precision, parameter :: a0= 0.529177249d0
|
||||
call write_time(output_Nuclei)
|
||||
write(output_Nuclei,'(A)') ''
|
||||
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
|
||||
write(output_Nuclei,'(A)') '==============================='
|
||||
write(output_Nuclei,'(A)') ''
|
||||
write(output_Nuclei,ft) &
|
||||
'================','============','============','============','============'
|
||||
write(output_Nuclei,*) &
|
||||
' Atom Charge X Y Z '
|
||||
write(output_Nuclei,ft) &
|
||||
'================','============','============','============','============'
|
||||
do i=1,nucl_num
|
||||
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
|
||||
nucl_coord(i,1)*a0, &
|
||||
nucl_coord(i,2)*a0, &
|
||||
nucl_coord(i,3)*a0
|
||||
enddo
|
||||
write(output_Nuclei,ft) &
|
||||
'================','============','============','============','============'
|
||||
write(output_Nuclei,'(A)') ''
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
character*(64), parameter :: f = '(A16, 4(X,F12.6))'
|
||||
character*(64), parameter :: ft= '(A16, 4(X,A12 ))'
|
||||
double precision, parameter :: a0= 0.529177249d0
|
||||
call write_time(output_Nuclei)
|
||||
write(output_Nuclei,'(A)') ''
|
||||
write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)'
|
||||
write(output_Nuclei,'(A)') '==============================='
|
||||
write(output_Nuclei,'(A)') ''
|
||||
write(output_Nuclei,ft) &
|
||||
'================','============','============','============','============'
|
||||
write(output_Nuclei,*) &
|
||||
' Atom Charge X Y Z '
|
||||
write(output_Nuclei,ft) &
|
||||
'================','============','============','============','============'
|
||||
do i=1,nucl_num
|
||||
write(output_Nuclei,f) nucl_label(i), nucl_charge(i), &
|
||||
nucl_coord(i,1)*a0, &
|
||||
nucl_coord(i,2)*a0, &
|
||||
nucl_coord(i,3)*a0
|
||||
enddo
|
||||
write(output_Nuclei,ft) &
|
||||
'================','============','============','============','============'
|
||||
write(output_Nuclei,'(A)') ''
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transposed array of nucl_coord
|
||||
END_DOC
|
||||
integer :: i, k
|
||||
nucl_coord_transp = 0.d0
|
||||
|
||||
do i=1,nucl_num
|
||||
nucl_coord_transp(1,i) = nucl_coord(i,1)
|
||||
nucl_coord_transp(2,i) = nucl_coord(i,2)
|
||||
nucl_coord_transp(3,i) = nucl_coord(i,3)
|
||||
enddo
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transposed array of nucl_coord
|
||||
END_DOC
|
||||
integer :: i, k
|
||||
nucl_coord_transp = 0.d0
|
||||
|
||||
do i=1,nucl_num
|
||||
nucl_coord_transp(1,i) = nucl_coord(i,1)
|
||||
nucl_coord_transp(2,i) = nucl_coord(i,2)
|
||||
nucl_coord_transp(3,i) = nucl_coord(i,3)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num_aligned,nucl_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num_aligned,nucl_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num_aligned,nucl_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num_aligned,nucl_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num_aligned,nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! nucl_dist : Nucleus-nucleus distances
|
||||
|
||||
! nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
|
||||
! nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
END_DOC
|
||||
|
||||
integer :: ie1, ie2, l
|
||||
integer,save :: ifirst = 0
|
||||
if (ifirst == 0) then
|
||||
ifirst = 1
|
||||
nucl_dist = 0.d0
|
||||
nucl_dist_2 = 0.d0
|
||||
nucl_dist_vec_x = 0.d0
|
||||
nucl_dist_vec_y = 0.d0
|
||||
nucl_dist_vec_z = 0.d0
|
||||
endif
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! nucl_dist : Nucleus-nucleus distances
|
||||
|
||||
! nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
|
||||
! nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
END_DOC
|
||||
|
||||
integer :: ie1, ie2, l
|
||||
integer,save :: ifirst = 0
|
||||
if (ifirst == 0) then
|
||||
ifirst = 1
|
||||
nucl_dist = 0.d0
|
||||
nucl_dist_2 = 0.d0
|
||||
nucl_dist_vec_x = 0.d0
|
||||
nucl_dist_vec_y = 0.d0
|
||||
nucl_dist_vec_z = 0.d0
|
||||
endif
|
||||
|
||||
do ie2 = 1,nucl_num
|
||||
!DEC$ VECTOR ALWAYS
|
||||
!DEC$ VECTOR ALIGNED
|
||||
do ie1 = 1,nucl_num_aligned
|
||||
nucl_dist_vec_x(ie1,ie2) = nucl_coord(ie1,1) - nucl_coord(ie2,1)
|
||||
nucl_dist_vec_y(ie1,ie2) = nucl_coord(ie1,2) - nucl_coord(ie2,2)
|
||||
nucl_dist_vec_z(ie1,ie2) = nucl_coord(ie1,3) - nucl_coord(ie2,3)
|
||||
enddo
|
||||
!DEC$ VECTOR ALWAYS
|
||||
!DEC$ VECTOR ALIGNED
|
||||
do ie1 = 1,nucl_num_aligned
|
||||
nucl_dist_2(ie1,ie2) = nucl_dist_vec_x(ie1,ie2)*nucl_dist_vec_x(ie1,ie2) +&
|
||||
nucl_dist_vec_y(ie1,ie2)*nucl_dist_vec_y(ie1,ie2) + &
|
||||
nucl_dist_vec_z(ie1,ie2)*nucl_dist_vec_z(ie1,ie2)
|
||||
nucl_dist(ie1,ie2) = sqrt(nucl_dist_2(ie1,ie2))
|
||||
ASSERT (nucl_dist(ie1,ie2) > 0.d0)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
do ie2 = 1,nucl_num
|
||||
!DEC$ VECTOR ALWAYS
|
||||
!DEC$ VECTOR ALIGNED
|
||||
do ie1 = 1,nucl_num_aligned
|
||||
nucl_dist_vec_x(ie1,ie2) = nucl_coord(ie1,1) - nucl_coord(ie2,1)
|
||||
nucl_dist_vec_y(ie1,ie2) = nucl_coord(ie1,2) - nucl_coord(ie2,2)
|
||||
nucl_dist_vec_z(ie1,ie2) = nucl_coord(ie1,3) - nucl_coord(ie2,3)
|
||||
enddo
|
||||
!DEC$ VECTOR ALWAYS
|
||||
!DEC$ VECTOR ALIGNED
|
||||
do ie1 = 1,nucl_num_aligned
|
||||
nucl_dist_2(ie1,ie2) = nucl_dist_vec_x(ie1,ie2)*nucl_dist_vec_x(ie1,ie2) +&
|
||||
nucl_dist_vec_y(ie1,ie2)*nucl_dist_vec_y(ie1,ie2) + &
|
||||
nucl_dist_vec_z(ie1,ie2)*nucl_dist_vec_z(ie1,ie2)
|
||||
nucl_dist(ie1,ie2) = sqrt(nucl_dist_2(ie1,ie2))
|
||||
ASSERT (nucl_dist(ie1,ie2) > 0.d0)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Nuclear repulsion energy
|
||||
END_DOC
|
||||
integer :: k,l
|
||||
double precision :: Z12, r2, x(3)
|
||||
nuclear_repulsion = 0.d0
|
||||
do l = 1, nucl_num
|
||||
do k = 1, nucl_num
|
||||
if(k /= l) then
|
||||
Z12 = nucl_charge(k)*nucl_charge(l)
|
||||
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
|
||||
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
|
||||
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
|
||||
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
|
||||
nuclear_repulsion += Z12/dsqrt(r2)
|
||||
endif
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Nuclear repulsion energy
|
||||
END_DOC
|
||||
integer :: k,l
|
||||
double precision :: Z12, r2, x(3)
|
||||
nuclear_repulsion = 0.d0
|
||||
do l = 1, nucl_num
|
||||
do k = 1, nucl_num
|
||||
if(k /= l) then
|
||||
Z12 = nucl_charge(k)*nucl_charge(l)
|
||||
x(1) = nucl_coord(k,1) - nucl_coord(l,1)
|
||||
x(2) = nucl_coord(k,2) - nucl_coord(l,2)
|
||||
x(3) = nucl_coord(k,3) - nucl_coord(l,3)
|
||||
r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
|
||||
nuclear_repulsion += Z12/dsqrt(r2)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
nuclear_repulsion *= 0.5d0
|
||||
|
||||
call write_time(output_Nuclei)
|
||||
call write_double(output_Nuclei,nuclear_repulsion, &
|
||||
'Nuclear repulsion energy')
|
||||
nuclear_repulsion *= 0.5d0
|
||||
|
||||
call write_time(output_Nuclei)
|
||||
call write_double(output_Nuclei,nuclear_repulsion, &
|
||||
'Nuclear repulsion energy')
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -25,3 +25,39 @@ All output should be printed using routines present in this module.
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L2
|
||||
>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L1
|
||||
>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L49
|
||||
>`_
|
||||
Write a double precision value in output
|
||||
|
||||
`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L64
|
||||
>`_
|
||||
Write an integer value in output
|
||||
|
||||
`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Output/output.irp.f#L33
|
||||
>`_
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
|
||||
|
||||
|
||||
@ -122,5 +122,11 @@ Needed Modules
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
* `Hartree-fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree-fock>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
|
||||
* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_
|
||||
* `CISD <http://github.com/LCPQ/quantum_package/tree/master/src/CISD>`_
|
||||
|
||||
|
||||
@ -4,3 +4,174 @@ Utils Module
|
||||
|
||||
Contains general purpose utilities.
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine apply_rotation(A,LDA,R,LDR,B,LDB,m,n)/;"
|
||||
>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine find_rotation(A,LDA,B,m,C,n)/;"
|
||||
>`_
|
||||
Find A.C = B
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine get_pseudo_inverse(A,m,n,C,LDA)/;"
|
||||
>`_
|
||||
Find C = A^-1
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)/;"
|
||||
>`_
|
||||
Diagonalize matrix H
|
||||
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L/subroutine ortho_lowdin(overlap,lda,n,C,ldc,m)/;"
|
||||
>`_
|
||||
Compute U.S^-1/2 canonical orthogonalization
|
||||
|
||||
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine add_poly(b,nb,c,nc,d,nd)/;"
|
||||
>`_
|
||||
Add two polynomials
|
||||
D(t) =! D(t) +( B(t)+C(t))
|
||||
|
||||
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine add_poly_multiply(b,nb,cst,d,nd)/;"
|
||||
>`_
|
||||
Add a polynomial multiplied by a constant
|
||||
D(t) =! D(t) +( cst * B(t))
|
||||
|
||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function F_integral(n,p)/;"
|
||||
>`_
|
||||
function that calculates the following integral
|
||||
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
||||
|
||||
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine gaussian_product(a,xa,b,xb,k,p,xp)/;"
|
||||
>`_
|
||||
Gaussian product in 1D.
|
||||
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||
|
||||
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine gaussian_product_x(a,xa,b,xb,k,p,xp)/;"
|
||||
>`_
|
||||
Gaussian product in 1D.
|
||||
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
||||
|
||||
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim)/;"
|
||||
>`_
|
||||
Transforms the product of
|
||||
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
||||
into
|
||||
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
||||
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
||||
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
|
||||
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim)/;"
|
||||
>`_
|
||||
Transform the product of
|
||||
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
||||
into
|
||||
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
||||
|
||||
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function hermite(n,x)/;"
|
||||
>`_
|
||||
Hermite polynomial
|
||||
|
||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine multiply_poly(b,nb,c,nc,d,nd)/;"
|
||||
>`_
|
||||
Multiply two polynomials
|
||||
D(t) =! D(t) +( B(t)*C(t))
|
||||
|
||||
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/subroutine recentered_poly2(P_new,x_A,x_P,a,P_new2,x_B,x_Q,b)/;"
|
||||
>`_
|
||||
Recenter two polynomials
|
||||
|
||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint(n,rho)/;"
|
||||
>`_
|
||||
.. math::
|
||||
.br
|
||||
\int_0^1 dx \exp(-p x^2) x^n
|
||||
.br
|
||||
|
||||
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint1(n,rho)/;"
|
||||
>`_
|
||||
Standard version of rint
|
||||
|
||||
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint_large_n(n,rho)/;"
|
||||
>`_
|
||||
Version of rint for large values of n
|
||||
|
||||
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L/double precision function rint_sum(n_pt_out,rho,d1)/;"
|
||||
>`_
|
||||
Needed for the calculation of two-electron integrals.
|
||||
|
||||
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L/double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_A,power_B,dim)/;"
|
||||
>`_
|
||||
.. math::
|
||||
.br
|
||||
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
||||
.br
|
||||
|
||||
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L/subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
|
||||
>`_
|
||||
.. math::
|
||||
.br
|
||||
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
|
||||
S = S_x S_y S_z
|
||||
.br
|
||||
|
||||
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L/subroutine overlap_x_abs(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx)/;"
|
||||
>`_
|
||||
.. math ::
|
||||
.br
|
||||
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
|
||||
.br
|
||||
|
||||
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/integer function align_double(n)/;"
|
||||
>`_
|
||||
Compute 1st dimension such that it is aligned for vectorization.
|
||||
|
||||
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, binom, (0:20,0:20) ]/;"
|
||||
>`_
|
||||
Binomial coefficients
|
||||
|
||||
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function binom_func(i,j)/;"
|
||||
>`_
|
||||
.. math ::
|
||||
.br
|
||||
\frac{i!}{j!(i-j)!}
|
||||
.br
|
||||
|
||||
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/&BEGIN_PROVIDER [ double precision, binom_transp, (0:20,0:20) ]/;"
|
||||
>`_
|
||||
Binomial coefficients
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function dble_fact(n) result(fact2)/;"
|
||||
>`_
|
||||
n!!
|
||||
|
||||
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/double precision function fact(n)/;"
|
||||
>`_
|
||||
n!
|
||||
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, fact_inv, (128) ]/;"
|
||||
>`_
|
||||
1/n!
|
||||
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ double precision, inv_int, (128) ]/;"
|
||||
>`_
|
||||
1/i
|
||||
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/BEGIN_PROVIDER [ integer, nproc ]/;"
|
||||
>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/subroutine wall_time(t)/;"
|
||||
>`_
|
||||
The equivalent of cpu_time, but for the wall time.
|
||||
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L/subroutine write_git_log(iunit)/;"
|
||||
>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -382,7 +382,8 @@ BEGIN_TEMPLATE
|
||||
return
|
||||
endif
|
||||
|
||||
ASSERT (iradix > 0)
|
||||
ASSERT (iradix >= 0)
|
||||
|
||||
if (isize < 48) then
|
||||
call insertion_$Xsort$big(x,iorder,isize)
|
||||
return
|
||||
|
||||
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Reference in New Issue
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