mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts: ocaml/.gitignore plugins/Perturbation/README.rst src/Determinants/README.rst src/Ezfio_files/README.rst
This commit is contained in:
commit
ca780fa6bd
@ -27,7 +27,7 @@ python:
|
|||||||
script:
|
script:
|
||||||
- ./configure --production ./config/gfortran.cfg
|
- ./configure --production ./config/gfortran.cfg
|
||||||
- source ./quantum_package.rc
|
- source ./quantum_package.rc
|
||||||
- qp_install_module.py install Full_CI Hartree_Fock
|
- qp_install_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
|
||||||
- ninja
|
- ninja
|
||||||
- cd ocaml ; make ; cd -
|
- cd ocaml ; make ; cd -
|
||||||
- cd testing_no_regression ; ./unit_test.py
|
- cd testing_no_regression ; ./unit_test.py
|
||||||
|
@ -30,7 +30,7 @@ For example you can type `./configure config/gfortran.cfg --production`
|
|||||||
This command have to purpose :
|
This command have to purpose :
|
||||||
|
|
||||||
- Download and install all the requirements.
|
- Download and install all the requirements.
|
||||||
Installing OCaml and the Core library may take somme time (up to 20min on an old machine).
|
Installing OCaml and the Core library may take some time (up to 20min on an old machine).
|
||||||
- And create the file which contains all the tree dependencies for the binaries.
|
- And create the file which contains all the tree dependencies for the binaries.
|
||||||
It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
|
It's not a Makefile, but a Ninja file (so don't type `make` is hopeless, type `ninja` instead)
|
||||||
|
|
||||||
@ -173,4 +173,4 @@ You have two or more ezfio configuration file for the same variable. Check in `$
|
|||||||
#### Fix
|
#### Fix
|
||||||
|
|
||||||
- rm $QP_ROOT/install/EZFIO/config/*
|
- rm $QP_ROOT/install/EZFIO/config/*
|
||||||
- ninja
|
- ninja
|
||||||
|
@ -10,7 +10,7 @@
|
|||||||
#
|
#
|
||||||
#
|
#
|
||||||
[COMMON]
|
[COMMON]
|
||||||
FC : gfortran -ffree-line-length-none -I .
|
FC : gfortran -g -ffree-line-length-none -I .
|
||||||
LAPACK_LIB : -llapack -lblas
|
LAPACK_LIB : -llapack -lblas
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32
|
IRPF90_FLAGS : --ninja --align=32
|
||||||
|
79
ocaml/.gitignore
vendored
79
ocaml/.gitignore
vendored
@ -1,50 +1,47 @@
|
|||||||
.gitignore
|
|
||||||
ezfio.ml
|
|
||||||
Qptypes.ml
|
|
||||||
qptypes_generator.byte
|
|
||||||
_build
|
_build
|
||||||
qp_basis_clean.native
|
ezfio.ml
|
||||||
qp_create_ezfio_from_xyz.native
|
.gitignore
|
||||||
qp_edit.native
|
Input_auto_generated.ml
|
||||||
qp_print.native
|
|
||||||
qp_run.native
|
|
||||||
qp_set_ddci.native
|
|
||||||
qp_set_mo_class.native
|
|
||||||
qp_edit.native
|
|
||||||
test_atom.byte
|
|
||||||
test_basis.byte
|
|
||||||
test_bitlist.byte
|
|
||||||
test_determinants.byte
|
|
||||||
test_elements.byte
|
|
||||||
test_excitation.byte
|
|
||||||
test_gto.byte
|
|
||||||
test_mo_label.byte
|
|
||||||
test_molecule.byte
|
|
||||||
test_point3d.byte
|
|
||||||
test_atom
|
|
||||||
test_basis
|
|
||||||
test_bitlist
|
|
||||||
test_determinants
|
|
||||||
test_elements
|
|
||||||
test_excitation
|
|
||||||
test_gto
|
|
||||||
test_mo_label
|
|
||||||
test_molecule
|
|
||||||
test_point3d
|
|
||||||
qp_basis_clean
|
|
||||||
qp_create_ezfio_from_xyz
|
|
||||||
qp_edit
|
|
||||||
qp_print
|
|
||||||
qp_run
|
|
||||||
qp_set_ddci
|
|
||||||
qp_set_mo_class
|
|
||||||
Input_determinants.ml
|
Input_determinants.ml
|
||||||
Input_hartree_fock.ml
|
Input_hartree_fock.ml
|
||||||
Input_integrals_bielec.ml
|
Input_integrals_bielec.ml
|
||||||
Input_perturbation.ml
|
Input_perturbation.ml
|
||||||
Input_properties.ml
|
Input_properties.ml
|
||||||
Input_pseudo.ml
|
Input_pseudo.ml
|
||||||
qp_edit.ml
|
qp_basis_clean
|
||||||
|
qp_basis_clean.native
|
||||||
|
qp_create_ezfio_from_xyz
|
||||||
|
qp_create_ezfio_from_xyz.native
|
||||||
qp_edit
|
qp_edit
|
||||||
|
qp_edit.ml
|
||||||
qp_edit.native
|
qp_edit.native
|
||||||
Input_auto_generated.ml
|
qp_print
|
||||||
|
qp_print.native
|
||||||
|
qp_run
|
||||||
|
qp_run.native
|
||||||
|
qp_set_ddci
|
||||||
|
qp_set_ddci.native
|
||||||
|
qp_set_mo_class
|
||||||
|
qp_set_mo_class.native
|
||||||
|
qptypes_generator.byte
|
||||||
|
Qptypes.ml
|
||||||
|
test_atom
|
||||||
|
test_atom.byte
|
||||||
|
test_basis
|
||||||
|
test_basis.byte
|
||||||
|
test_bitlist
|
||||||
|
test_bitlist.byte
|
||||||
|
test_determinants
|
||||||
|
test_determinants.byte
|
||||||
|
test_elements
|
||||||
|
test_elements.byte
|
||||||
|
test_excitation
|
||||||
|
test_excitation.byte
|
||||||
|
test_gto
|
||||||
|
test_gto.byte
|
||||||
|
test_mo_label
|
||||||
|
test_mo_label.byte
|
||||||
|
test_molecule
|
||||||
|
test_molecule.byte
|
||||||
|
test_point3d
|
||||||
|
test_point3d.byte
|
||||||
|
@ -30,7 +30,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
|
|||||||
qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
|
qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
|
||||||
do \
|
do \
|
||||||
echo $$i ; \
|
echo $$i ; \
|
||||||
done > .gitignore
|
done |sort | uniq > .gitignore
|
||||||
|
|
||||||
executables: $(QP_ROOT)/data/executables
|
executables: $(QP_ROOT)/data/executables
|
||||||
|
|
||||||
|
@ -118,69 +118,101 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L414>`_
|
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L537>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1>`_
|
`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L119>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L269>`_
|
`h_apply_cas_sd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L96>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L387>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2610>`_
|
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3175>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2118>`_
|
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2540>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2678>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2427>`_
|
`h_apply_cas_sd_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2644>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2987>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1872>`_
|
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2291>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1346>`_
|
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1620>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1760>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1675>`_
|
`h_apply_cas_sd_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1725>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2089>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1128>`_
|
`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1399>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L602>`_
|
`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L728>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L868>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L931>`_
|
`h_apply_cas_sd_selected_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L833>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1197>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
@ -31,137 +31,201 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L527>`_
|
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L674>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1>`_
|
`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_fci_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L143>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2744>`_
|
`h_apply_fci_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L108>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3333>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2216>`_
|
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2660>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_fci_mono_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2800>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2545>`_
|
`h_apply_fci_mono_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2765>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3129>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L330>`_
|
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L472>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1998>`_
|
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2439>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1472>`_
|
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1768>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_fci_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1908>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1801>`_
|
`h_apply_fci_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1873>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2237>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1265>`_
|
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1558>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L773>`_
|
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L923>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_fci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1061>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1082>`_
|
`h_apply_fci_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1027>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1370>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4258>`_
|
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5141>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3764>`_
|
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4504>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_pt2_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4642>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4073>`_
|
`h_apply_pt2_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4608>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4951>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5729>`_
|
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6906>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5237>`_
|
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6271>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_pt2_mono_di_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6409>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5546>`_
|
`h_apply_pt2_mono_di_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6375>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6718>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3518>`_
|
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4255>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2990>`_
|
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3582>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_select_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3722>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3319>`_
|
`h_apply_select_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3687>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4051>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4991>`_
|
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6022>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4465>`_
|
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5351>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_select_mono_di_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5491>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4794>`_
|
`h_apply_select_mono_di_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5456>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5820>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
@ -11,6 +11,7 @@ program full_ci
|
|||||||
|
|
||||||
pt2 = 1.d0
|
pt2 = 1.d0
|
||||||
diag_algorithm = "Lapack"
|
diag_algorithm = "Lapack"
|
||||||
|
|
||||||
if (N_det > N_det_max) then
|
if (N_det > N_det_max) then
|
||||||
call diagonalize_CI
|
call diagonalize_CI
|
||||||
call save_wavefunction
|
call save_wavefunction
|
||||||
|
@ -9,7 +9,7 @@ s.data["declarations"] += """
|
|||||||
double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||||
double precision, intent(in) :: delta_ii_(Ndet_ref,*)
|
double precision, intent(in) :: delta_ii_(Ndet_ref,*)
|
||||||
"""
|
"""
|
||||||
s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc)"
|
s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
|
||||||
s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
|
s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
|
||||||
s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
|
s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
|
||||||
s.data["decls_main"] += """
|
s.data["decls_main"] += """
|
||||||
|
@ -1,171 +1,3 @@
|
|||||||
===========
|
|
||||||
MRCC Module
|
|
||||||
===========
|
|
||||||
|
|
||||||
Needed Modules
|
|
||||||
==============
|
|
||||||
|
|
||||||
.. Do not edit this section. It was auto-generated from the
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
.. image:: tree_dependency.png
|
|
||||||
|
|
||||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
|
||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
|
||||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
|
||||||
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
|
|
||||||
|
|
||||||
Documentation
|
|
||||||
=============
|
|
||||||
|
|
||||||
.. Do not edit this section. It was auto-generated from the
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L166>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L167>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L165>`_
|
|
||||||
Eigenvectors/values of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L232>`_
|
|
||||||
N_states lowest eigenvalues of the dressed CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/davidson.irp.f#L56>`_
|
|
||||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
|
||||||
.br
|
|
||||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
iunit : Unit for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/davidson.irp.f#L1>`_
|
|
||||||
Davidson diagonalization.
|
|
||||||
.br
|
|
||||||
dets_in : bitmasks corresponding to determinants
|
|
||||||
.br
|
|
||||||
u_in : guess coefficients on the various states. Overwritten
|
|
||||||
on exit
|
|
||||||
.br
|
|
||||||
dim_in : leftmost dimension of u_in
|
|
||||||
.br
|
|
||||||
sze : Number of determinants
|
|
||||||
.br
|
|
||||||
N_st : Number of eigenstates
|
|
||||||
.br
|
|
||||||
iunit : Unit number for the I/O
|
|
||||||
.br
|
|
||||||
Initial guess vectors are not necessarily orthonormal
|
|
||||||
|
|
||||||
|
|
||||||
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L104>`_
|
|
||||||
Dressing matrix in N_det basis
|
|
||||||
|
|
||||||
|
|
||||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L103>`_
|
|
||||||
Dressing matrix in N_det basis
|
|
||||||
|
|
||||||
|
|
||||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L247>`_
|
|
||||||
Replace the coefficients of the CI states by the coefficients of the
|
|
||||||
eigenstates of the CI matrix
|
|
||||||
|
|
||||||
|
|
||||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L206>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L422>`_
|
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
||||||
|
|
||||||
|
|
||||||
`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
|
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L273>`_
|
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
|
||||||
particles.
|
|
||||||
Assume N_int is already provided.
|
|
||||||
|
|
||||||
|
|
||||||
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L140>`_
|
|
||||||
Dressed H with Delta_ij
|
|
||||||
|
|
||||||
|
|
||||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/davidson.irp.f#L360>`_
|
|
||||||
Computes v_0 = H|u_0>
|
|
||||||
.br
|
|
||||||
n : number of determinants
|
|
||||||
.br
|
|
||||||
H_jj : array of <j|H|j>
|
|
||||||
|
|
||||||
|
|
||||||
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L5>`_
|
|
||||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
|
||||||
|
|
||||||
|
|
||||||
`lambda_mrcc_tmp <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L81>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L6>`_
|
|
||||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
|
||||||
|
|
||||||
|
|
||||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L15>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L160>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L7>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`oscillations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L86>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`pert_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L3>`_
|
|
||||||
Locks on ref determinants to fill delta_ij
|
|
||||||
|
|
||||||
|
|
||||||
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L69>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
@ -258,7 +90,11 @@ Documentation
|
|||||||
N_states lowest eigenvalues of the dressed CI matrix
|
N_states lowest eigenvalues of the dressed CI matrix
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L56>`_
|
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
|
||||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
.br
|
.br
|
||||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
@ -279,7 +115,7 @@ Documentation
|
|||||||
Initial guess vectors are not necessarily orthonormal
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
|
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
|
||||||
Davidson diagonalization.
|
Davidson diagonalization.
|
||||||
.br
|
.br
|
||||||
dets_in : bitmasks corresponding to determinants
|
dets_in : bitmasks corresponding to determinants
|
||||||
@ -370,7 +206,7 @@ Documentation
|
|||||||
Find A.C = B
|
Find A.C = B
|
||||||
|
|
||||||
|
|
||||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L206>`_
|
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L266>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -396,6 +232,22 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L258>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L256>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L255>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L257>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
|
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
|
||||||
Find C = A^-1
|
Find C = A^-1
|
||||||
|
|
||||||
@ -431,18 +283,26 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L422>`_
|
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L553>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
|
`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L3>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_mrcc_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L127>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L273>`_
|
`h_apply_mrcc_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L100>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L399>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
@ -452,7 +312,7 @@ Documentation
|
|||||||
Dressed H with Delta_ij
|
Dressed H with Delta_ij
|
||||||
|
|
||||||
|
|
||||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L360>`_
|
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
|
||||||
Computes v_0 = H|u_0>
|
Computes v_0 = H|u_0>
|
||||||
.br
|
.br
|
||||||
n : number of determinants
|
n : number of determinants
|
||||||
@ -757,11 +617,7 @@ Documentation
|
|||||||
n!
|
n!
|
||||||
|
|
||||||
|
|
||||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L15>`_
|
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L65>`_
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L160>`_
|
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
@ -855,7 +711,7 @@ Documentation
|
|||||||
Current status for displaying progress bars. Global variable.
|
Current status for displaying progress bars. Global variable.
|
||||||
|
|
||||||
|
|
||||||
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L3>`_
|
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
|
||||||
Locks on ref determinants to fill delta_ij
|
Locks on ref determinants to fill delta_ij
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,3 +1,6 @@
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
|
subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -102,7 +105,10 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
|
|||||||
double precision :: to_print(2,N_st)
|
double precision :: to_print(2,N_st)
|
||||||
double precision :: cpu, wall
|
double precision :: cpu, wall
|
||||||
|
|
||||||
PROVIDE det_connections
|
integer(bit_kind) :: dets_in_sorted(Nint,2,sze)
|
||||||
|
integer :: idx(sze), shortcut(0:sze+1),sh,ii,tmp
|
||||||
|
|
||||||
|
!PROVIDE det_connections
|
||||||
|
|
||||||
call write_time(iunit)
|
call write_time(iunit)
|
||||||
call wall_time(wall)
|
call wall_time(wall)
|
||||||
@ -147,6 +153,10 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
|
|||||||
! Initialization
|
! Initialization
|
||||||
! ==============
|
! ==============
|
||||||
|
|
||||||
|
|
||||||
|
dets_in_sorted(:,:,:) = dets_in(:,:,:)
|
||||||
|
call sort_dets_ab(dets_in_sorted, idx, shortcut, sze, Nint)
|
||||||
|
|
||||||
k_pairs=0
|
k_pairs=0
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
do k=1,l
|
do k=1,l
|
||||||
@ -205,6 +215,8 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
|
|||||||
! ----------------------
|
! ----------------------
|
||||||
|
|
||||||
do k=1,N_st
|
do k=1,N_st
|
||||||
|
!call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in_sorted,shortcut,idx,Nint,istate)
|
||||||
|
!call H_u_0_mrcc_org(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
|
||||||
call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
|
call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -357,6 +369,8 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
|
|||||||
abort_here = abort_all
|
abort_here = abort_all
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -377,37 +391,104 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
|||||||
double precision, allocatable :: vt(:)
|
double precision, allocatable :: vt(:)
|
||||||
integer :: i,j,k,l, jj,ii
|
integer :: i,j,k,l, jj,ii
|
||||||
integer :: i0, j0
|
integer :: i0, j0
|
||||||
|
|
||||||
|
integer :: shortcut(0:n+1), sort_idx(n)
|
||||||
|
integer(bit_kind) :: sorted(Nint,n), version(Nint,n)
|
||||||
|
|
||||||
|
|
||||||
|
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
|
||||||
|
!
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (n>0)
|
ASSERT (n>0)
|
||||||
PROVIDE ref_bitmask_energy delta_ij
|
PROVIDE ref_bitmask_energy delta_ij
|
||||||
integer, parameter :: block_size = 157
|
integer, parameter :: block_size = 157
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
|
||||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
|
|
||||||
!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP DO SCHEDULE(static)
|
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass) &
|
||||||
|
!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij,sorted,shortcut,sort_idx,version)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP DO SCHEDULE(static)
|
||||||
do i=1,n
|
do i=1,n
|
||||||
v_0(i) = H_jj(i) * u_0(i)
|
v_0(i) = H_jj(i) * u_0(i)
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
|
|
||||||
allocate(idx(0:n), vt(n))
|
allocate(idx(0:n), vt(n))
|
||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
!$OMP DO SCHEDULE(guided)
|
|
||||||
do i=1,n
|
|
||||||
idx(0) = i
|
!$OMP SINGLE
|
||||||
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
|
||||||
do jj=1,idx(0)
|
!$OMP END SINGLE
|
||||||
j = idx(jj)
|
|
||||||
! if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
|
||||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
hij = hij
|
do sh=1,shortcut(0)
|
||||||
vt (i) = vt (i) + hij*u_0(j)
|
do sh2=1,sh
|
||||||
vt (j) = vt (j) + hij*u_0(i)
|
exa = 0
|
||||||
! endif
|
do ni=1,Nint
|
||||||
enddo
|
exa += popcnt(xor(version(ni,sh), version(ni,sh2)))
|
||||||
|
end do
|
||||||
|
if(exa > 2) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
|
||||||
|
do i=shortcut(sh),shortcut(sh+1)-1
|
||||||
|
if(sh==sh2) then
|
||||||
|
endi = i-1
|
||||||
|
else
|
||||||
|
endi = shortcut(sh2+1)-1
|
||||||
|
end if
|
||||||
|
|
||||||
|
do j=shortcut(sh2),endi
|
||||||
|
ext = exa
|
||||||
|
do ni=1,Nint
|
||||||
|
ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
|
||||||
|
end do
|
||||||
|
if(ext <= 4) then
|
||||||
|
org_i = sort_idx(i)
|
||||||
|
org_j = sort_idx(j)
|
||||||
|
|
||||||
|
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||||
|
vt (org_i) = vt (org_i) + hij*u_0(org_j)
|
||||||
|
vt (org_j) = vt (org_j) + hij*u_0(org_i)
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP SINGLE
|
||||||
|
call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
|
||||||
|
!$OMP END SINGLE
|
||||||
|
|
||||||
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
|
do sh=1,shortcut(0)
|
||||||
|
do i=shortcut(sh),shortcut(sh+1)-1
|
||||||
|
do j=shortcut(sh),i-1
|
||||||
|
ext = 0
|
||||||
|
do ni=1,Nint
|
||||||
|
ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
|
||||||
|
end do
|
||||||
|
if(ext == 4) then
|
||||||
|
org_i = sort_idx(i)
|
||||||
|
org_j = sort_idx(j)
|
||||||
|
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||||
|
vt (org_i) = vt (org_i) + hij*u_0(org_j)
|
||||||
|
vt (org_j) = vt (org_j) + hij*u_0(org_i)
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
|
||||||
!$OMP DO SCHEDULE(guided)
|
!$OMP DO SCHEDULE(guided)
|
||||||
do ii=1,n_det_ref
|
do ii=1,n_det_ref
|
||||||
i = idx_ref(ii)
|
i = idx_ref(ii)
|
||||||
@ -427,4 +508,3 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
|||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,4 +1,5 @@
|
|||||||
use omp_lib
|
use omp_lib
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
|
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
|
||||||
implicit none
|
implicit none
|
||||||
@ -12,12 +13,61 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc)
|
|
||||||
|
subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
||||||
|
integer, intent(in) :: N_fullList
|
||||||
|
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
||||||
|
integer,intent(out) :: idx_miniList(N_fullList), N_miniList
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind) :: key_mask(Nint, 2)
|
||||||
|
integer :: ni, i, n_a, n_b, e_a, e_b
|
||||||
|
|
||||||
|
|
||||||
|
n_a = 0
|
||||||
|
n_b = 0
|
||||||
|
do ni=1,nint
|
||||||
|
n_a = n_a + popcnt(key_mask(ni,1))
|
||||||
|
n_b = n_b + popcnt(key_mask(ni,2))
|
||||||
|
end do
|
||||||
|
|
||||||
|
if(n_a == 0) then
|
||||||
|
N_miniList = N_fullList
|
||||||
|
miniList(:,:,:) = fullList(:,:,:)
|
||||||
|
do i=1,N_fullList
|
||||||
|
idx_miniList(i) = i
|
||||||
|
end do
|
||||||
|
return
|
||||||
|
end if
|
||||||
|
|
||||||
|
N_miniList = 0
|
||||||
|
|
||||||
|
do i=1,N_fullList
|
||||||
|
e_a = n_a
|
||||||
|
e_b = n_b
|
||||||
|
do ni=1,nint
|
||||||
|
e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
|
||||||
|
e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
|
||||||
|
end do
|
||||||
|
|
||||||
|
if(e_a + e_b <= 2) then
|
||||||
|
N_miniList = N_miniList + 1
|
||||||
|
miniList(:,:,N_miniList) = fullList(:,:,i)
|
||||||
|
idx_miniList(N_miniList) = i
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||||
integer, intent(in) :: Ndet_ref, Ndet_non_ref
|
integer, intent(in) :: Ndet_ref, Ndet_non_ref
|
||||||
double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
|
||||||
double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
|
double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
|
||||||
|
|
||||||
@ -40,17 +90,65 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||||||
integer(bit_kind) :: tmp_det(Nint,2)
|
integer(bit_kind) :: tmp_det(Nint,2)
|
||||||
integer :: iint, ipos
|
integer :: iint, ipos
|
||||||
integer :: i_state, k_sd, l_sd, i_I, i_alpha
|
integer :: i_state, k_sd, l_sd, i_I, i_alpha
|
||||||
|
|
||||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
integer(bit_kind),allocatable :: miniList(:,:,:)
|
||||||
|
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
||||||
|
integer,allocatable :: idx_miniList(:)
|
||||||
|
integer :: N_miniList, ni
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
allocate(miniList(Nint, 2, max(N_det_generators, N_det_non_ref)), idx_miniList(max(N_det_generators, N_det_non_ref)))
|
||||||
|
|
||||||
|
l = 0
|
||||||
|
do ni = 1,Nint
|
||||||
|
l += popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2))
|
||||||
|
end do
|
||||||
|
|
||||||
|
if(l == 0) then
|
||||||
|
N_miniList = i_generator-1
|
||||||
|
miniList(:,:,:N_miniList) = psi_det_generators(:,:,:N_minilist)
|
||||||
|
else
|
||||||
|
N_miniList = 0
|
||||||
|
do i=i_generator-1,1,-1
|
||||||
|
k = l
|
||||||
|
do ni=1,nint
|
||||||
|
k -= popcnt(iand(key_mask(ni,1), psi_det_generators(ni,1,i))) + popcnt(iand(key_mask(ni,2), psi_det_generators(ni,2,i)))
|
||||||
|
end do
|
||||||
|
|
||||||
|
if(k == 0) then
|
||||||
|
deallocate(miniList, idx_miniList)
|
||||||
|
return
|
||||||
|
end if
|
||||||
|
if(k <= 2) then
|
||||||
|
N_minilist += 1
|
||||||
|
miniList(:,:,N_minilist) = psi_det_generators(:,:,i)
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end if
|
||||||
|
|
||||||
|
|
||||||
|
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
||||||
|
|
||||||
allocate (dIa_hla(N_states,Ndet_non_ref))
|
allocate (dIa_hla(N_states,Ndet_non_ref))
|
||||||
|
|
||||||
! |I>
|
! |I>
|
||||||
|
|
||||||
! |alpha>
|
! |alpha>
|
||||||
|
|
||||||
|
if(N_tq > 0) then
|
||||||
|
call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint)
|
||||||
|
end if
|
||||||
|
|
||||||
|
|
||||||
do i_alpha=1,N_tq
|
do i_alpha=1,N_tq
|
||||||
call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
|
! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
|
||||||
|
call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
|
||||||
|
|
||||||
|
do j=1,idx_alpha(0)
|
||||||
|
idx_alpha(j) = idx_miniList(idx_alpha(j))
|
||||||
|
end do
|
||||||
|
|
||||||
! |I>
|
! |I>
|
||||||
do i_I=1,N_det_ref
|
do i_I=1,N_det_ref
|
||||||
! Find triples and quadruple grand parents
|
! Find triples and quadruple grand parents
|
||||||
@ -149,61 +247,24 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
deallocate (dIa_hla)
|
deallocate (dIa_hla)
|
||||||
|
deallocate(miniList, idx_miniList)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ]
|
||||||
|
gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators)
|
||||||
|
gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators)
|
||||||
|
call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int)
|
||||||
|
call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
|
||||||
|
|
||||||
|
|
||||||
subroutine mrcc_dress_simple(delta_ij_non_ref_,Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc)
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
|
||||||
integer, intent(in) :: Ndet_non_ref
|
|
||||||
double precision, intent(inout) :: delta_ij_non_ref_(Ndet_non_ref,Ndet_non_ref,*)
|
|
||||||
|
|
||||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
||||||
integer :: i,j,k,m
|
|
||||||
integer :: new_size
|
|
||||||
integer :: degree(psi_det_size)
|
|
||||||
integer :: idx(0:psi_det_size)
|
|
||||||
logical :: good
|
|
||||||
|
|
||||||
integer(bit_kind) :: tq(Nint,2,n_selected)
|
|
||||||
integer :: N_tq, c_ref
|
|
||||||
integer :: connected_to_ref
|
|
||||||
|
|
||||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
|
||||||
|
|
||||||
! Compute <k|H|a><a|H|j> / (E0 - Haa)
|
|
||||||
double precision :: hka, haa
|
|
||||||
double precision :: haj
|
|
||||||
double precision :: f(N_states)
|
|
||||||
|
|
||||||
do i=1,N_tq
|
|
||||||
call get_excitation_degree_vector(psi_non_ref,tq(1,1,i),degree,Nint,Ndet_non_ref,idx)
|
|
||||||
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
|
|
||||||
do m=1,N_states
|
|
||||||
f(m) = 1.d0/(ci_electronic_energy(m)-haa)
|
|
||||||
enddo
|
|
||||||
do k=1,idx(0)
|
|
||||||
call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(k)),Nint,hka)
|
|
||||||
do j=k,idx(0)
|
|
||||||
call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(j)),Nint,haj)
|
|
||||||
do m=1,N_states
|
|
||||||
delta_ij_non_ref_(idx(k), idx(j),m) += haj*hka* f(m)
|
|
||||||
delta_ij_non_ref_(idx(j), idx(k),m) += haj*hka* f(m)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -218,22 +279,37 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||||||
|
|
||||||
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
|
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
|
||||||
integer, intent(out) :: N_tq
|
integer, intent(out) :: N_tq
|
||||||
integer :: c_ref
|
|
||||||
integer :: connected_to_ref
|
|
||||||
|
integer :: nt,ni
|
||||||
|
|
||||||
|
|
||||||
|
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
|
||||||
|
integer,intent(in) :: N_miniList
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
N_tq = 0
|
N_tq = 0
|
||||||
do i=1,N_selected
|
i_loop : do i=1,N_selected
|
||||||
c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
|
do j=1,N_miniList
|
||||||
i_generator,N_det_generators)
|
nt = 0
|
||||||
|
do ni=1,Nint
|
||||||
if (c_ref /= 0) then
|
nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
|
||||||
cycle
|
end do
|
||||||
endif
|
if(nt <= 4) then
|
||||||
|
cycle i_loop
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
! if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
|
||||||
|
! i_generator,N_det_generators) /= 0) then
|
||||||
|
! cycle i_loop
|
||||||
|
! end if
|
||||||
|
|
||||||
! Select determinants that are triple or quadruple excitations
|
! Select determinants that are triple or quadruple excitations
|
||||||
! from the ref
|
! from the ref
|
||||||
good = .True.
|
good = .True.
|
||||||
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
|
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
|
||||||
|
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
|
||||||
do k=1,idx(0)
|
do k=1,idx(0)
|
||||||
if (degree(k) < 3) then
|
if (degree(k) < 3) then
|
||||||
good = .False.
|
good = .False.
|
||||||
@ -249,8 +325,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo i_loop
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
@ -112,42 +112,74 @@ Documentation
|
|||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
@ -157,42 +189,74 @@ Documentation
|
|||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||||
|
=======
|
||||||
|
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||||
routine.
|
routine.
|
||||||
|
|
||||||
|
@ -99,7 +99,7 @@ class H_apply(object):
|
|||||||
deallocate(H_jj,iorder)
|
deallocate(H_jj,iorder)
|
||||||
"""
|
"""
|
||||||
|
|
||||||
s["size_max"] = str(1024*128)
|
s["size_max"] = "256"
|
||||||
s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
|
s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
|
||||||
if (s2_eig) then
|
if (s2_eig) then
|
||||||
call make_s2_eigenfunction
|
call make_s2_eigenfunction
|
||||||
@ -266,7 +266,7 @@ class H_apply(object):
|
|||||||
double precision, intent(inout) :: select_max_out"""
|
double precision, intent(inout) :: select_max_out"""
|
||||||
|
|
||||||
self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
|
self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
|
||||||
self.data["size_max"] = str(1024*128)
|
self.data["size_max"] = "256"
|
||||||
self.data["copy_buffer"] = """
|
self.data["copy_buffer"] = """
|
||||||
call copy_H_apply_buffer_to_wf
|
call copy_H_apply_buffer_to_wf
|
||||||
if (s2_eig) then
|
if (s2_eig) then
|
||||||
|
@ -1,4 +1,122 @@
|
|||||||
subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
|
|
||||||
|
|
||||||
|
subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
|
||||||
|
|
||||||
|
integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2)
|
||||||
|
integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2)
|
||||||
|
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), tmp
|
||||||
|
integer,intent(in) :: i_generator,iproc_in
|
||||||
|
integer(bit_kind) :: status(N_int*bit_kind_size, 2)
|
||||||
|
integer :: highest, p1,p2,sp,ni,i,mi,nt,ns
|
||||||
|
|
||||||
|
integer(bit_kind), intent(in) :: key_prev(N_int, 2, *)
|
||||||
|
$declarations
|
||||||
|
|
||||||
|
|
||||||
|
highest = 0
|
||||||
|
status(:,:) = 0
|
||||||
|
do sp=1,2
|
||||||
|
do ni=1,N_int
|
||||||
|
do i=1,bit_kind_size
|
||||||
|
if(iand(1,ishft(key_in(ni, sp), -(i-1))) == 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
mi = (ni-1)*bit_kind_size+i
|
||||||
|
status(mi, sp) = iand(1,ishft(hole_1(ni, sp), -(i-1)))
|
||||||
|
status(mi, sp) = status(mi, sp) + 2*iand(1,ishft(hole_2(ni, sp), -(i-1)))
|
||||||
|
if(status(mi, sp) /= 0 .and. mi > highest) then
|
||||||
|
highest = mi
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
! ! GEL D'ELECTRONS
|
||||||
|
! ! nt = 0
|
||||||
|
! do i=1,i_generator-1
|
||||||
|
! if(key_in(1,1) == key_prev(1,1,i)) then
|
||||||
|
! tmp = xor(key_in(1,2), key_prev(1,2,i))
|
||||||
|
! if(popcnt(tmp) == 2) then
|
||||||
|
! ns = 1+trailz(iand(tmp, key_in(1,2)))
|
||||||
|
! ! if(status(ns, 2) /= 0) then
|
||||||
|
! ! nt += 1
|
||||||
|
! ! end if
|
||||||
|
! status(ns, 2) = 0
|
||||||
|
! end if
|
||||||
|
! else if(key_in(1,2) == key_prev(1,2,i)) then
|
||||||
|
! tmp = xor(key_in(1,1), key_prev(1,1,i))
|
||||||
|
! if(popcnt(tmp) == 2) then
|
||||||
|
! ns = 1+trailz(iand(tmp, key_in(1,1)))
|
||||||
|
! ! if(status(ns, 1) /= 0) then
|
||||||
|
! ! nt += 1
|
||||||
|
! ! end if
|
||||||
|
! status(ns, 1) = 0
|
||||||
|
! end if
|
||||||
|
! end if
|
||||||
|
! end do
|
||||||
|
! ! print *, "nt", nt, i_generator
|
||||||
|
|
||||||
|
|
||||||
|
do sp=1,2
|
||||||
|
do p1=1,highest
|
||||||
|
if(status(p1, sp) == 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
do p2=1,highest
|
||||||
|
if(status(p2, sp) == 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
if((status(p1, sp) == 1 .and. status(p2, sp) > 1) .or. &
|
||||||
|
(status(p1, sp) == 2 .and. status(p2, sp) == 3) .or. &
|
||||||
|
(status(p1, sp) == 3 .and. status(p2, sp) == 3 .and. p2 > p1)) then
|
||||||
|
call $subroutine_diexcP(key_in, sp, p1, particl_1, sp, p2, particl_2, i_generator, iproc_in $parameters )
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
do p1=1,highest
|
||||||
|
if(status(p1, 1) == 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
do p2=1,highest
|
||||||
|
if(status(p2, 2) == 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
if((status(p1, 1) == 3) .or. &
|
||||||
|
(status(p1, 1) == 1 .and. status(p2, 2) >= 2) .or. &
|
||||||
|
(status(p1, 1) == 2 .and. status(p2, 2) /= 2)) then
|
||||||
|
|
||||||
|
call $subroutine_diexcP(key_in, 1, p1, particl_1, 2, p2, particl_2, i_generator, iproc_in $parameters )
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, i_generator, iproc_in $parameters )
|
||||||
|
|
||||||
|
integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
|
||||||
|
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
|
||||||
|
integer,intent(in) :: fh1,fh2,fs1,fs2,i_generator,iproc_in
|
||||||
|
integer(bit_kind) :: miniList(N_int, 2, N_det)
|
||||||
|
integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni
|
||||||
|
$declarations
|
||||||
|
|
||||||
|
p1_mask(:,:) = 0_bit_kind
|
||||||
|
p2_mask(:,:) = 0_bit_kind
|
||||||
|
p1_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) = ishft(1,iand(fh1-1,bit_kind_size-1))
|
||||||
|
p2_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) = ishft(1,iand(fh2-1,bit_kind_size-1))
|
||||||
|
|
||||||
|
key_mask(:,:) = key_in(:,:)
|
||||||
|
|
||||||
|
key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1))
|
||||||
|
key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1))
|
||||||
|
|
||||||
|
call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, i_generator, iproc_in $parameters )
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, i_generator, iproc_in $parameters )
|
||||||
use omp_lib
|
use omp_lib
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -10,7 +128,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||||||
integer,parameter :: size_max = $size_max
|
integer,parameter :: size_max = $size_max
|
||||||
$declarations
|
$declarations
|
||||||
integer ,intent(in) :: i_generator
|
integer ,intent(in) :: i_generator
|
||||||
integer(bit_kind),intent(in) :: key_in(N_int,2)
|
integer(bit_kind),intent(in) :: key_in(N_int,2), key_mask(N_int, 2)
|
||||||
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
integer(bit_kind),allocatable :: keys_out(:,:,:)
|
||||||
integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
|
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), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
|
||||||
@ -290,13 +408,18 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $pa
|
|||||||
double precision :: diag_H_mat_elem
|
double precision :: diag_H_mat_elem
|
||||||
integer(omp_lock_kind), save :: lck, ifirst=0
|
integer(omp_lock_kind), save :: lck, ifirst=0
|
||||||
integer :: iproc
|
integer :: iproc
|
||||||
|
|
||||||
|
integer(bit_kind) :: key_mask(N_int, 2)
|
||||||
|
|
||||||
logical :: check_double_excitation
|
logical :: check_double_excitation
|
||||||
|
|
||||||
|
key_mask(:,:) = 0_bit_kind
|
||||||
|
|
||||||
iproc = iproc_in
|
iproc = iproc_in
|
||||||
|
|
||||||
check_double_excitation = .True.
|
check_double_excitation = .True.
|
||||||
$check_double_excitation
|
$check_double_excitation
|
||||||
|
|
||||||
|
|
||||||
if (ifirst == 0) then
|
if (ifirst == 0) then
|
||||||
ifirst=1
|
ifirst=1
|
||||||
@ -412,7 +535,6 @@ subroutine $subroutine($params_main)
|
|||||||
|
|
||||||
|
|
||||||
nmax = mod( N_det_generators,nproc )
|
nmax = mod( N_det_generators,nproc )
|
||||||
|
|
||||||
|
|
||||||
!$ call omp_init_lock(lck)
|
!$ call omp_init_lock(lck)
|
||||||
call start_progress(N_det_generators,'Selection (norm)',0.d0)
|
call start_progress(N_det_generators,'Selection (norm)',0.d0)
|
||||||
@ -455,6 +577,7 @@ subroutine $subroutine($params_main)
|
|||||||
enddo
|
enddo
|
||||||
if($do_double_excitations)then
|
if($do_double_excitations)then
|
||||||
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
||||||
|
psi_det_generators(1,1,1), &
|
||||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||||
i_generator, iproc $params_post)
|
i_generator, iproc $params_post)
|
||||||
@ -515,6 +638,7 @@ subroutine $subroutine($params_main)
|
|||||||
|
|
||||||
if($do_double_excitations)then
|
if($do_double_excitations)then
|
||||||
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
||||||
|
psi_det_generators(1,1,1), &
|
||||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||||
i_generator, iproc $params_post)
|
i_generator, iproc $params_post)
|
||||||
|
@ -1,42 +1,3 @@
|
|||||||
===========
|
|
||||||
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_CHILDREN file by the `update_README.py` script.
|
|
||||||
|
|
||||||
* 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
|
|
||||||
.. by the `update_README.py` script.
|
|
||||||
|
|
||||||
.. image:: tree_dependency.png
|
|
||||||
|
|
||||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
|
||||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
==============
|
==============
|
||||||
.. Do not edit this section It was auto-generated
|
.. Do not edit this section It was auto-generated
|
||||||
@ -54,7 +15,7 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1108>`_
|
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1110>`_
|
||||||
Needed for diag_H_mat_elem
|
Needed for diag_H_mat_elem
|
||||||
|
|
||||||
|
|
||||||
@ -66,7 +27,7 @@ Documentation
|
|||||||
Max and min values of the coefficients
|
Max and min values of the coefficients
|
||||||
|
|
||||||
|
|
||||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1153>`_
|
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1155>`_
|
||||||
Needed for diag_H_mat_elem
|
Needed for diag_H_mat_elem
|
||||||
|
|
||||||
|
|
||||||
@ -157,11 +118,11 @@ Documentation
|
|||||||
of alpha and beta determinants
|
of alpha and beta determinants
|
||||||
|
|
||||||
|
|
||||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
|
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L565>`_
|
||||||
True if the Davidson algorithm is converged
|
True if the Davidson algorithm is converged
|
||||||
|
|
||||||
|
|
||||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L372>`_
|
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L555>`_
|
||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||||
|
|
||||||
|
|
||||||
@ -184,7 +145,7 @@ Documentation
|
|||||||
Initial guess vectors are not necessarily orthonormal
|
Initial guess vectors are not necessarily orthonormal
|
||||||
|
|
||||||
|
|
||||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L68>`_
|
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L241>`_
|
||||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||||
.br
|
.br
|
||||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||||
@ -213,7 +174,7 @@ Documentation
|
|||||||
Max number of Davidson sizes
|
Max number of Davidson sizes
|
||||||
|
|
||||||
|
|
||||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L373>`_
|
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L556>`_
|
||||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||||
|
|
||||||
|
|
||||||
@ -241,8 +202,8 @@ Documentation
|
|||||||
det_coef
|
det_coef
|
||||||
|
|
||||||
|
|
||||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1283>`_
|
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
|
||||||
Build connection proxy between determinants
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_
|
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_
|
||||||
@ -261,7 +222,7 @@ Documentation
|
|||||||
Diagonalization algorithm (Davidson or Lapack)
|
Diagonalization algorithm (Davidson or Lapack)
|
||||||
|
|
||||||
|
|
||||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1046>`_
|
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1048>`_
|
||||||
Computes <i|H|i>
|
Computes <i|H|i>
|
||||||
|
|
||||||
|
|
||||||
@ -321,7 +282,7 @@ Documentation
|
|||||||
idx(0) is the number of determinants that interact with key1
|
idx(0) is the number of determinants that interact with key1
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L163>`_
|
`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L102>`_
|
||||||
Filters out the determinants that are not connected by H
|
Filters out the determinants that are not connected by H
|
||||||
returns the array idx which contains the index of the
|
returns the array idx which contains the index of the
|
||||||
determinants in the array key1 that interact
|
determinants in the array key1 that interact
|
||||||
@ -331,7 +292,7 @@ Documentation
|
|||||||
key1 should come from psi_det_sorted_ab.
|
key1 should come from psi_det_sorted_ab.
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L293>`_
|
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L390>`_
|
||||||
returns the array idx which contains the index of the
|
returns the array idx which contains the index of the
|
||||||
.br
|
.br
|
||||||
determinants in the array key1 that interact
|
determinants in the array key1 that interact
|
||||||
@ -341,7 +302,7 @@ Documentation
|
|||||||
idx(0) is the number of determinants that interact with key1
|
idx(0) is the number of determinants that interact with key1
|
||||||
|
|
||||||
|
|
||||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L392>`_
|
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L489>`_
|
||||||
standard filter_connected_i_H_psi but returns in addition
|
standard filter_connected_i_H_psi but returns in addition
|
||||||
.br
|
.br
|
||||||
the array of the index of the non connected determinants to key1
|
the array of the index of the non connected determinants to key1
|
||||||
@ -353,6 +314,7 @@ Documentation
|
|||||||
to repeat the excitations
|
to repeat the excitations
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
|
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
|
||||||
Filters out the determinants that are not connected by H
|
Filters out the determinants that are not connected by H
|
||||||
returns the array idx which contains the index of the
|
returns the array idx which contains the index of the
|
||||||
@ -364,10 +326,13 @@ Documentation
|
|||||||
|
|
||||||
|
|
||||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_
|
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_
|
||||||
|
=======
|
||||||
|
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
Create a wave function from all possible alpha x beta determinants
|
Create a wave function from all possible alpha x beta determinants
|
||||||
|
|
||||||
|
|
||||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L141>`_
|
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
|
||||||
Returns the two excitation operators between two doubly excited determinants and the phase
|
Returns the two excitation operators between two doubly excited determinants and the phase
|
||||||
|
|
||||||
|
|
||||||
@ -379,7 +344,7 @@ Documentation
|
|||||||
Returns the excitation degree between two determinants
|
Returns the excitation degree between two determinants
|
||||||
|
|
||||||
|
|
||||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L951>`_
|
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L953>`_
|
||||||
Applies get_excitation_degree to an array of determinants
|
Applies get_excitation_degree to an array of determinants
|
||||||
|
|
||||||
|
|
||||||
@ -395,11 +360,11 @@ Documentation
|
|||||||
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
||||||
|
|
||||||
|
|
||||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L274>`_
|
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L275>`_
|
||||||
Returns the excitation operator between two singly excited determinants and the phase
|
Returns the excitation operator between two singly excited determinants and the phase
|
||||||
|
|
||||||
|
|
||||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1201>`_
|
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1203>`_
|
||||||
Returns a list of occupation numbers from a bitstring
|
Returns a list of occupation numbers from a bitstring
|
||||||
|
|
||||||
|
|
||||||
@ -433,7 +398,7 @@ Documentation
|
|||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1217>`_
|
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1219>`_
|
||||||
Computes v_0 = H|u_0>
|
Computes v_0 = H|u_0>
|
||||||
.br
|
.br
|
||||||
n : number of determinants
|
n : number of determinants
|
||||||
@ -441,23 +406,23 @@ Documentation
|
|||||||
H_jj : array of <j|H|j>
|
H_jj : array of <j|H|j>
|
||||||
|
|
||||||
|
|
||||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L355>`_
|
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
|
||||||
Returns <i|H|j> where i and j are determinants
|
Returns <i|H|j> where i and j are determinants
|
||||||
|
|
||||||
|
|
||||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L491>`_
|
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L492>`_
|
||||||
Returns <i|H|j> where i and j are determinants
|
Returns <i|H|j> where i and j are determinants
|
||||||
|
|
||||||
|
|
||||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L627>`_
|
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L628>`_
|
||||||
Returns <i|H|j> where i and j are determinants
|
Returns <i|H|j> where i and j are determinants
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L766>`_
|
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L767>`_
|
||||||
<key|H|psi> for the various Nstates
|
<key|H|psi> for the various Nstates
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L848>`_
|
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L850>`_
|
||||||
<key|H|psi> for the various Nstate
|
<key|H|psi> for the various Nstate
|
||||||
.br
|
.br
|
||||||
returns in addition
|
returns in addition
|
||||||
@ -471,7 +436,7 @@ Documentation
|
|||||||
to repeat the excitations
|
to repeat the excitations
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L895>`_
|
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L897>`_
|
||||||
<key|H|psi> for the various Nstate
|
<key|H|psi> for the various Nstate
|
||||||
.br
|
.br
|
||||||
returns in addition
|
returns in addition
|
||||||
@ -485,7 +450,7 @@ Documentation
|
|||||||
to repeat the excitations
|
to repeat the excitations
|
||||||
|
|
||||||
|
|
||||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L801>`_
|
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L803>`_
|
||||||
<key|H|psi> for the various Nstates
|
<key|H|psi> for the various Nstates
|
||||||
|
|
||||||
|
|
||||||
@ -532,10 +497,6 @@ Documentation
|
|||||||
Energy of the reference bitmask used in Slater rules
|
Energy of the reference bitmask used in Slater rules
|
||||||
|
|
||||||
|
|
||||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1275>`_
|
|
||||||
Number of integers to represent the connections between determinants
|
|
||||||
|
|
||||||
|
|
||||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
||||||
Number of determinants in the wave function
|
Number of determinants in the wave function
|
||||||
|
|
||||||
@ -897,6 +858,18 @@ Documentation
|
|||||||
for a given couple of hole/particle excitations i.
|
for a given couple of hole/particle excitations i.
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L197>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L145>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L124>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
|
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
|
||||||
Determinants on which we apply <i|H|j>.
|
Determinants on which we apply <i|H|j>.
|
||||||
They are sorted by the 3 highest electrons in the alpha part,
|
They are sorted by the 3 highest electrons in the alpha part,
|
||||||
@ -918,8 +891,13 @@ Documentation
|
|||||||
Weights in the state-average calculation of the density matrix
|
Weights in the state-average calculation of the density matrix
|
||||||
|
|
||||||
|
|
||||||
|
<<<<<<< HEAD
|
||||||
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
|
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
|
||||||
Energy that should be obtained when truncating the wave function (optional)
|
Energy that should be obtained when truncating the wave function (optional)
|
||||||
|
=======
|
||||||
|
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
|
||||||
|
Undocumented
|
||||||
|
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||||
|
|
||||||
|
|
||||||
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
||||||
|
@ -169,7 +169,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
|
|||||||
|
|
||||||
! output : 0 : not connected
|
! output : 0 : not connected
|
||||||
! i : connected to determinant i of the past
|
! i : connected to determinant i of the past
|
||||||
! -i : is the ith determinant of the refernce wf keys
|
! -i : is the ith determinant of the reference wf keys
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
|
@ -65,6 +65,179 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
|
|||||||
deallocate (H_jj)
|
deallocate (H_jj)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
logical function det_inf(key1, key2, Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer(bit_kind),intent(in) :: key1(Nint, 2), key2(Nint, 2)
|
||||||
|
integer,intent(in) :: Nint
|
||||||
|
integer :: i,j
|
||||||
|
|
||||||
|
det_inf = .false.
|
||||||
|
|
||||||
|
do i=1,2
|
||||||
|
do j=Nint,1,-1
|
||||||
|
if(key1(j,i) < key2(j,i)) then
|
||||||
|
det_inf = .true.
|
||||||
|
return
|
||||||
|
else if(key1(j,i) > key2(j,i)) then
|
||||||
|
return
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end function
|
||||||
|
|
||||||
|
|
||||||
|
subroutine tamiser(key, idx, no, n, Nint, N_key)
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer(bit_kind),intent(inout) :: key(Nint, 2, N_key)
|
||||||
|
integer,intent(in) :: no, n, Nint, N_key
|
||||||
|
integer,intent(inout) :: idx(N_key)
|
||||||
|
integer :: k,j,tmpidx
|
||||||
|
integer(bit_kind) :: tmp(Nint, 2)
|
||||||
|
logical :: det_inf
|
||||||
|
|
||||||
|
k = no
|
||||||
|
j = 2*k
|
||||||
|
do while(j <= n)
|
||||||
|
if(j < n .and. det_inf(key(:,:,j), key(:,:,j+1), Nint)) then
|
||||||
|
j = j+1
|
||||||
|
end if
|
||||||
|
if(det_inf(key(:,:,k), key(:,:,j), Nint)) then
|
||||||
|
tmp(:,:) = key(:,:,k)
|
||||||
|
key(:,:,k) = key(:,:,j)
|
||||||
|
key(:,:,j) = tmp(:,:)
|
||||||
|
tmpidx = idx(k)
|
||||||
|
idx(k) = idx(j)
|
||||||
|
idx(j) = tmpidx
|
||||||
|
k = j
|
||||||
|
j = 2*k
|
||||||
|
else
|
||||||
|
return
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
|
||||||
|
integer(bit_kind) :: key(Nint,2,N_key)
|
||||||
|
integer(bit_kind),intent(out) :: key_out(Nint,N_key)
|
||||||
|
integer,intent(out) :: idx(N_key)
|
||||||
|
integer,intent(out) :: shortcut(0:N_key+1)
|
||||||
|
integer(bit_kind),intent(out) :: version(Nint,N_key+1)
|
||||||
|
integer, intent(in) :: Nint, N_key
|
||||||
|
integer(bit_kind) :: tmp(Nint, 2,N_key)
|
||||||
|
|
||||||
|
key(:,1,:N_key) = key_in(:,2,:N_key)
|
||||||
|
key(:,2,:N_key) = key_in(:,1,:N_key)
|
||||||
|
|
||||||
|
|
||||||
|
call sort_dets_ab_v(key, key_out, idx, shortcut, version, N_key, Nint)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
|
||||||
|
integer(bit_kind) :: key(Nint,2,N_key)
|
||||||
|
integer(bit_kind),intent(out) :: key_out(Nint,N_key)
|
||||||
|
integer,intent(out) :: idx(N_key)
|
||||||
|
integer,intent(out) :: shortcut(0:N_key+1)
|
||||||
|
integer(bit_kind),intent(out) :: version(Nint,N_key+1)
|
||||||
|
integer, intent(in) :: Nint, N_key
|
||||||
|
integer(bit_kind) :: tmp(Nint, 2)
|
||||||
|
integer :: tmpidx,i,ni
|
||||||
|
|
||||||
|
key(:,:,:) = key_in(:,:,:)
|
||||||
|
do i=1,N_key
|
||||||
|
idx(i) = i
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=N_key/2,1,-1
|
||||||
|
call tamiser(key, idx, i, N_key, Nint, N_key)
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=N_key,2,-1
|
||||||
|
tmp(:,:) = key(:,:,i)
|
||||||
|
key(:,:,i) = key(:,:,1)
|
||||||
|
key(:,:,1) = tmp(:,:)
|
||||||
|
tmpidx = idx(i)
|
||||||
|
idx(i) = idx(1)
|
||||||
|
idx(1) = tmpidx
|
||||||
|
call tamiser(key, idx, 1, i-1, Nint, N_key)
|
||||||
|
end do
|
||||||
|
|
||||||
|
shortcut(0) = 1
|
||||||
|
shortcut(1) = 1
|
||||||
|
version(:,1) = key(:,1,1)
|
||||||
|
do i=2,N_key
|
||||||
|
do ni=1,nint
|
||||||
|
if(key(ni,1,i) /= key(ni,1,i-1)) then
|
||||||
|
shortcut(0) = shortcut(0) + 1
|
||||||
|
shortcut(shortcut(0)) = i
|
||||||
|
version(:,shortcut(0)) = key(:,1,i)
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
shortcut(shortcut(0)+1) = N_key+1
|
||||||
|
key_out(:,:) = key(:,2,:)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
c
|
||||||
|
|
||||||
|
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(bit_kind),intent(inout) :: key(Nint,2,N_key)
|
||||||
|
integer,intent(out) :: idx(N_key)
|
||||||
|
integer,intent(out) :: shortcut(0:N_key+1)
|
||||||
|
integer, intent(in) :: Nint, N_key
|
||||||
|
integer(bit_kind) :: tmp(Nint, 2)
|
||||||
|
integer :: tmpidx,i,ni
|
||||||
|
|
||||||
|
do i=1,N_key
|
||||||
|
idx(i) = i
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=N_key/2,1,-1
|
||||||
|
call tamiser(key, idx, i, N_key, Nint, N_key)
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=N_key,2,-1
|
||||||
|
tmp(:,:) = key(:,:,i)
|
||||||
|
key(:,:,i) = key(:,:,1)
|
||||||
|
key(:,:,1) = tmp(:,:)
|
||||||
|
tmpidx = idx(i)
|
||||||
|
idx(i) = idx(1)
|
||||||
|
idx(1) = tmpidx
|
||||||
|
call tamiser(key, idx, 1, i-1, Nint, N_key)
|
||||||
|
end do
|
||||||
|
|
||||||
|
shortcut(0) = 1
|
||||||
|
shortcut(1) = 1
|
||||||
|
do i=2,N_key
|
||||||
|
do ni=1,nint
|
||||||
|
if(key(ni,1,i) /= key(ni,1,i-1)) then
|
||||||
|
shortcut(0) = shortcut(0) + 1
|
||||||
|
shortcut(shortcut(0)) = i
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
shortcut(shortcut(0)+1) = N_key+1
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
|
subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -106,7 +279,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
integer :: k_pairs, kl
|
integer :: k_pairs, kl
|
||||||
|
|
||||||
integer :: iter2
|
integer :: iter2
|
||||||
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
|
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:), Wt(:)
|
||||||
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
|
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
|
||||||
double precision :: diag_h_mat_elem
|
double precision :: diag_h_mat_elem
|
||||||
double precision :: residual_norm(N_st)
|
double precision :: residual_norm(N_st)
|
||||||
@ -114,7 +287,10 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
double precision :: to_print(2,N_st)
|
double precision :: to_print(2,N_st)
|
||||||
double precision :: cpu, wall
|
double precision :: cpu, wall
|
||||||
|
|
||||||
PROVIDE det_connections
|
integer(bit_kind) :: dets_in_sorted(Nint, 2, sze)
|
||||||
|
integer :: idx(sze), shortcut(0:sze+1)
|
||||||
|
|
||||||
|
!PROVIDE det_connections
|
||||||
|
|
||||||
call write_time(iunit)
|
call write_time(iunit)
|
||||||
call wall_time(wall)
|
call wall_time(wall)
|
||||||
@ -145,6 +321,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
allocate( &
|
allocate( &
|
||||||
kl_pairs(2,N_st*(N_st+1)/2), &
|
kl_pairs(2,N_st*(N_st+1)/2), &
|
||||||
W(sze,N_st,davidson_sze_max), &
|
W(sze,N_st,davidson_sze_max), &
|
||||||
|
Wt(sze), &
|
||||||
U(sze,N_st,davidson_sze_max), &
|
U(sze,N_st,davidson_sze_max), &
|
||||||
R(sze,N_st), &
|
R(sze,N_st), &
|
||||||
h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
|
h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
|
||||||
@ -159,6 +336,9 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
! Initialization
|
! Initialization
|
||||||
! ==============
|
! ==============
|
||||||
|
|
||||||
|
dets_in_sorted(:,:,:) = dets_in(:,:,:)
|
||||||
|
call sort_dets_ab(dets_in_sorted, idx, shortcut, sze, Nint)
|
||||||
|
|
||||||
k_pairs=0
|
k_pairs=0
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
do k=1,l
|
do k=1,l
|
||||||
@ -170,7 +350,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
|
!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
|
||||||
!$OMP Nint,dets_in,u_in) &
|
!$OMP Nint,dets_in_sorted,dets_in,u_in) &
|
||||||
!$OMP PRIVATE(k,l,kl,i)
|
!$OMP PRIVATE(k,l,kl,i)
|
||||||
|
|
||||||
|
|
||||||
@ -217,9 +397,11 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
! ----------------------
|
! ----------------------
|
||||||
|
|
||||||
do k=1,N_st
|
do k=1,N_st
|
||||||
call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
|
! call H_u_0_org(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
|
||||||
|
call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in_sorted,shortcut,idx,Nint)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|
||||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||||
! -------------------------------------------
|
! -------------------------------------------
|
||||||
|
|
||||||
@ -274,7 +456,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||||
to_print(2,k) = residual_norm(k)
|
to_print(2,k) = residual_norm(k)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
|
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
|
||||||
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
||||||
if (converged) then
|
if (converged) then
|
||||||
@ -360,6 +542,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||||||
deallocate ( &
|
deallocate ( &
|
||||||
kl_pairs, &
|
kl_pairs, &
|
||||||
W, &
|
W, &
|
||||||
|
Wt, &
|
||||||
U, &
|
U, &
|
||||||
R, &
|
R, &
|
||||||
h, &
|
h, &
|
||||||
|
@ -98,69 +98,8 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
subroutine filter_connected_sorted_ab(key1,key2,next,Nint,sze,idx)
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Filters out the determinants that are not connected by H
|
|
||||||
! returns the array idx which contains the index of the
|
|
||||||
! determinants in the array key1 that interact
|
|
||||||
! via the H operator with key2.
|
|
||||||
! idx(0) is the number of determinants that interact with key1
|
|
||||||
!
|
|
||||||
! Determinants are taken from the psi_det_sorted_ab array
|
|
||||||
END_DOC
|
|
||||||
integer, intent(in) :: Nint, sze
|
|
||||||
integer, intent(in) :: next(2,N_det)
|
|
||||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
|
||||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
|
||||||
integer, intent(out) :: idx(0:sze)
|
|
||||||
|
|
||||||
integer :: i,j,l
|
|
||||||
integer :: degree_x2
|
|
||||||
integer(bit_kind) :: det3_1(Nint,2), det3_2(Nint,2)
|
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
|
||||||
ASSERT (sze >= 0)
|
|
||||||
|
|
||||||
l=1
|
subroutine filter_connected_davidson_warp(key1,warp,key2,Nint,sze,idx)
|
||||||
|
|
||||||
call filter_3_highest_electrons( key2(1,1), det3_2(1,1), Nint)
|
|
||||||
if (Nint==1) then
|
|
||||||
|
|
||||||
i = 1
|
|
||||||
do while ( i<= sze )
|
|
||||||
call filter_3_highest_electrons( key1(1,1,i), det3_1(1,1), Nint)
|
|
||||||
degree_x2 = popcnt( xor( det3_1(1,1), det3_2(1,1)))
|
|
||||||
if (degree_x2 > 4) then
|
|
||||||
i = next(1,i)
|
|
||||||
cycle
|
|
||||||
else
|
|
||||||
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1)) )
|
|
||||||
if (degree_x2 <= 4) then
|
|
||||||
degree_x2 += popcnt( xor( key1(1,2,i), key2(1,2)) )
|
|
||||||
if (degree_x2 <= 4) then
|
|
||||||
idx(l) = i
|
|
||||||
l += 1
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
i += 1
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
print *, 'Not implemented', irp_here
|
|
||||||
stop 1
|
|
||||||
|
|
||||||
endif
|
|
||||||
idx(0) = l-1
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -177,119 +116,277 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
|||||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||||
integer, intent(out) :: idx(0:sze)
|
integer, intent(out) :: idx(0:sze)
|
||||||
|
|
||||||
|
integer,intent(in) :: warp(2,0:sze+1)
|
||||||
|
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
integer :: degree_x2
|
integer :: degree_x2
|
||||||
integer :: j_int, j_start
|
integer :: i_alpha, i_beta, exc_a, exc_b, endloop, ni
|
||||||
integer*8 :: itmp
|
integer(bit_kind) :: tmp1, tmp2
|
||||||
|
|
||||||
PROVIDE N_con_int det_connections
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (sze >= 0)
|
ASSERT (sze >= 0)
|
||||||
|
|
||||||
l=1
|
l=1
|
||||||
|
i_alpha = 0
|
||||||
|
|
||||||
if (Nint==1) then
|
|
||||||
|
if (Nint /= 1) then
|
||||||
i = idx(0)
|
do while(i_alpha < warp(1,0) .and. warp(1,i_alpha+1) <= sze)
|
||||||
do j_int=1,N_con_int
|
i_alpha = i_alpha + 1
|
||||||
itmp = det_connections(j_int,i)
|
exc_a = 0
|
||||||
do while (itmp /= 0_8)
|
do ni=1,Nint
|
||||||
j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
exc_a += popcnt(xor(key1(ni,1,warp(1,i_alpha)), key2(ni,1)))
|
||||||
do j = j_start+1, min(j_start+32,i-1)
|
end do
|
||||||
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
endloop = min(warp(2,i_alpha), sze)
|
||||||
popcnt(xor( key1(1,2,j), key2(1,2)))
|
if(exc_a == 4) then
|
||||||
if (degree_x2 > 4) then
|
beta_loop : do i_beta=warp(1,i_alpha),endloop
|
||||||
cycle
|
do ni=1,Nint
|
||||||
else
|
if(key1(ni,2,i_beta) /= key2(ni,2)) then
|
||||||
idx(l) = j
|
cycle beta_loop
|
||||||
l = l+1
|
end if
|
||||||
endif
|
end do
|
||||||
enddo
|
idx(l) = i_beta
|
||||||
itmp = iand(itmp-1_8,itmp)
|
l = l + 1
|
||||||
enddo
|
exit beta_loop
|
||||||
enddo
|
end do beta_loop
|
||||||
|
else
|
||||||
else if (Nint==2) then
|
do i_beta=warp(1,i_alpha),endloop
|
||||||
|
exc_b = 0
|
||||||
|
do ni=1,Nint
|
||||||
i = idx(0)
|
exc_b += popcnt(xor(key1(ni,2,i_beta), key2(ni,2)))
|
||||||
do j_int=1,N_con_int
|
end do
|
||||||
itmp = det_connections(j_int,i)
|
if(exc_b + exc_a <= 4) then
|
||||||
do while (itmp /= 0_8)
|
idx(l) = i_beta
|
||||||
j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
l = l + 1
|
||||||
do j = j_start+1, min(j_start+32,i-1)
|
end if
|
||||||
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
end do
|
||||||
popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
end if
|
||||||
popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
end do
|
||||||
popcnt(xor( key1(2,2,j), key2(2,2)))
|
|
||||||
if (degree_x2 > 4) then
|
|
||||||
cycle
|
|
||||||
else
|
|
||||||
idx(l) = j
|
|
||||||
l = l+1
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
itmp = iand(itmp-1_8,itmp)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
else if (Nint==3) then
|
|
||||||
|
|
||||||
i = idx(0)
|
|
||||||
!DIR$ LOOP COUNT (1000)
|
|
||||||
do j_int=1,N_con_int
|
|
||||||
itmp = det_connections(j_int,i)
|
|
||||||
do while (itmp /= 0_8)
|
|
||||||
j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
|
||||||
do j = j_start+1, min(j_start+32,i-1)
|
|
||||||
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
|
||||||
popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
|
||||||
popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
|
||||||
popcnt(xor( key1(2,2,j), key2(2,2))) + &
|
|
||||||
popcnt(xor( key1(3,1,j), key2(3,1))) + &
|
|
||||||
popcnt(xor( key1(3,2,j), key2(3,2)))
|
|
||||||
if (degree_x2 > 4) then
|
|
||||||
cycle
|
|
||||||
else
|
|
||||||
idx(l) = j
|
|
||||||
l = l+1
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
itmp = iand(itmp-1_8,itmp)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
else
|
else
|
||||||
|
do while(i_alpha < warp(1,0) .and. warp(1,i_alpha+1) <= sze)
|
||||||
|
i_alpha = i_alpha + 1
|
||||||
|
exc_a = popcnt(xor(key1(1,1,warp(1,i_alpha)), key2(1,1)))
|
||||||
|
endloop = min(warp(2,i_alpha), sze)
|
||||||
|
if(exc_a == 4) then
|
||||||
|
do i_beta=warp(1,i_alpha),endloop
|
||||||
|
if(key1(1,2,i_beta) == key2(1,2)) then
|
||||||
|
idx(l) = i_beta
|
||||||
|
l = l + 1
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
else
|
||||||
|
do i_beta=warp(1,i_alpha),endloop
|
||||||
|
exc_b = popcnt(xor(key1(1,2,i_beta), key2(1,2)))
|
||||||
|
if(exc_b + exc_a <= 4) then
|
||||||
|
idx(l) = i_beta
|
||||||
|
l = l + 1
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end if
|
||||||
|
|
||||||
i = idx(0)
|
|
||||||
!DIR$ LOOP COUNT (1000)
|
|
||||||
do j_int=1,N_con_int
|
|
||||||
itmp = det_connections(j_int,i)
|
|
||||||
do while (itmp /= 0_8)
|
|
||||||
j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
|
||||||
do j = j_start+1, min(j_start+32,i-1)
|
|
||||||
degree_x2 = 0
|
|
||||||
!DEC$ LOOP COUNT MIN(4)
|
|
||||||
do k=1,Nint
|
|
||||||
degree_x2 = degree_x2+ popcnt(xor( key1(k,1,j), key2(k,1))) +&
|
|
||||||
popcnt(xor( key1(k,2,j), key2(k,2)))
|
|
||||||
if (degree_x2 > 4) then
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
if (degree_x2 <= 5) then
|
|
||||||
idx(l) = j
|
|
||||||
l = l+1
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
itmp = iand(itmp-1_8,itmp)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
endif
|
|
||||||
idx(0) = l-1
|
idx(0) = l-1
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
! subroutine filter_connected_davidson_shortcut(key1,shortcut,key2,Nint,sze,idx)
|
||||||
|
! use bitmasks
|
||||||
|
! implicit none
|
||||||
|
! BEGIN_DOC
|
||||||
|
! ! Filters out the determinants that are not connected by H
|
||||||
|
! ! returns the array idx which contains the index of the
|
||||||
|
! ! determinants in the array key1 that interact
|
||||||
|
! ! via the H operator with key2.
|
||||||
|
! !
|
||||||
|
! ! idx(0) is the number of determinants that interact with key1
|
||||||
|
! ! key1 should come from psi_det_sorted_ab.
|
||||||
|
! END_DOC
|
||||||
|
! integer, intent(in) :: Nint, sze
|
||||||
|
! integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||||
|
! integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||||
|
! integer, intent(out) :: idx(0:sze)
|
||||||
|
!
|
||||||
|
! integer,intent(in) :: shortcut(0:sze+1)
|
||||||
|
!
|
||||||
|
! integer :: i,j,k,l
|
||||||
|
! integer :: degree_x2
|
||||||
|
! integer :: i_alpha, i_beta, exc_a, exc_b, endloop
|
||||||
|
! integer(bit_kind) :: tmp1, tmp2
|
||||||
|
!
|
||||||
|
! ASSERT (Nint > 0)
|
||||||
|
! ASSERT (sze >= 0)
|
||||||
|
!
|
||||||
|
! l=1
|
||||||
|
! i_alpha = 0
|
||||||
|
!
|
||||||
|
! if (Nint==1) then
|
||||||
|
! do while(shortcut(i_alpha+1) < sze)
|
||||||
|
! i_alpha = i_alpha + 1
|
||||||
|
! exc_a = popcnt(xor(key1(1,1,shortcut(i_alpha)), key2(1,1)))
|
||||||
|
! if(exc_a > 4) then
|
||||||
|
! cycle
|
||||||
|
! end if
|
||||||
|
! endloop = min(shortcut(i_alpha+1)-1, sze)
|
||||||
|
! if(exc_a == 4) then
|
||||||
|
! do i_beta = shortcut(i_alpha), endloop
|
||||||
|
! if(key1(1,2,i_beta) == key2(1,2)) then
|
||||||
|
! idx(l) = i_beta
|
||||||
|
! l = l + 1
|
||||||
|
! exit
|
||||||
|
! end if
|
||||||
|
! end do
|
||||||
|
! else
|
||||||
|
! do i_beta = shortcut(i_alpha), endloop
|
||||||
|
! exc_b = popcnt(xor(key1(1,2,i_beta), key2(1,2)))
|
||||||
|
! if(exc_b + exc_a <= 4) then
|
||||||
|
! idx(l) = i_beta
|
||||||
|
! l = l + 1
|
||||||
|
! end if
|
||||||
|
! end do
|
||||||
|
! end if
|
||||||
|
! end do
|
||||||
|
! else
|
||||||
|
! print *, "TBD : filter_connected_davidson_shortcut Nint>1"
|
||||||
|
! stop
|
||||||
|
! end if
|
||||||
|
!
|
||||||
|
! idx(0) = l-1
|
||||||
|
! end
|
||||||
|
!
|
||||||
|
! subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
||||||
|
! use bitmasks
|
||||||
|
! implicit none
|
||||||
|
! BEGIN_DOC
|
||||||
|
! ! Filters out the determinants that are not connected by H
|
||||||
|
! ! returns the array idx which contains the index of the
|
||||||
|
! ! determinants in the array key1 that interact
|
||||||
|
! ! via the H operator with key2.
|
||||||
|
! !
|
||||||
|
! ! idx(0) is the number of determinants that interact with key1
|
||||||
|
! ! key1 should come from psi_det_sorted_ab.
|
||||||
|
! END_DOC
|
||||||
|
! integer, intent(in) :: Nint, sze
|
||||||
|
! integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||||
|
! integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||||
|
! integer, intent(inout) :: idx(0:sze)
|
||||||
|
!
|
||||||
|
! integer :: i,j,k,l
|
||||||
|
! integer :: degree_x2
|
||||||
|
! integer :: j_int, j_start
|
||||||
|
! integer*8 :: itmp
|
||||||
|
!
|
||||||
|
! PROVIDE N_con_int det_connections
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! ASSERT (Nint > 0)
|
||||||
|
! ASSERT (sze >= 0)
|
||||||
|
!
|
||||||
|
! l=1
|
||||||
|
!
|
||||||
|
! if (Nint==1) then
|
||||||
|
!
|
||||||
|
! i = idx(0) ! lecture dans un intent(out) ?
|
||||||
|
! do j_int=1,N_con_int
|
||||||
|
! itmp = det_connections(j_int,i)
|
||||||
|
! do while (itmp /= 0_8)
|
||||||
|
! j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||||
|
! do j = j_start+1, min(j_start+32,i-1)
|
||||||
|
! degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||||
|
! popcnt(xor( key1(1,2,j), key2(1,2)))
|
||||||
|
! if (degree_x2 > 4) then
|
||||||
|
! cycle
|
||||||
|
! else
|
||||||
|
! idx(l) = j
|
||||||
|
! l = l+1
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! itmp = iand(itmp-1_8,itmp)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! else if (Nint==2) then
|
||||||
|
!
|
||||||
|
!
|
||||||
|
! i = idx(0)
|
||||||
|
! do j_int=1,N_con_int
|
||||||
|
! itmp = det_connections(j_int,i)
|
||||||
|
! do while (itmp /= 0_8)
|
||||||
|
! j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||||
|
! do j = j_start+1, min(j_start+32,i-1)
|
||||||
|
! degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||||
|
! popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
||||||
|
! popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
||||||
|
! popcnt(xor( key1(2,2,j), key2(2,2)))
|
||||||
|
! if (degree_x2 > 4) then
|
||||||
|
! cycle
|
||||||
|
! else
|
||||||
|
! idx(l) = j
|
||||||
|
! l = l+1
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! itmp = iand(itmp-1_8,itmp)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! else if (Nint==3) then
|
||||||
|
!
|
||||||
|
! i = idx(0)
|
||||||
|
! !DIR$ LOOP COUNT (1000)
|
||||||
|
! do j_int=1,N_con_int
|
||||||
|
! itmp = det_connections(j_int,i)
|
||||||
|
! do while (itmp /= 0_8)
|
||||||
|
! j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||||
|
! do j = j_start+1, min(j_start+32,i-1)
|
||||||
|
! degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||||
|
! popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
||||||
|
! popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
||||||
|
! popcnt(xor( key1(2,2,j), key2(2,2))) + &
|
||||||
|
! popcnt(xor( key1(3,1,j), key2(3,1))) + &
|
||||||
|
! popcnt(xor( key1(3,2,j), key2(3,2)))
|
||||||
|
! if (degree_x2 > 4) then
|
||||||
|
! cycle
|
||||||
|
! else
|
||||||
|
! idx(l) = j
|
||||||
|
! l = l+1
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! itmp = iand(itmp-1_8,itmp)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! else
|
||||||
|
!
|
||||||
|
! i = idx(0)
|
||||||
|
! !DIR$ LOOP COUNT (1000)
|
||||||
|
! do j_int=1,N_con_int
|
||||||
|
! itmp = det_connections(j_int,i)
|
||||||
|
! do while (itmp /= 0_8)
|
||||||
|
! j_start = ishft(j_int-1,11) + ishft(trailz(itmp),5)
|
||||||
|
! do j = j_start+1, min(j_start+32,i-1)
|
||||||
|
! degree_x2 = 0
|
||||||
|
! !DEC$ LOOP COUNT MIN(4)
|
||||||
|
! do k=1,Nint
|
||||||
|
! degree_x2 = degree_x2+ popcnt(xor( key1(k,1,j), key2(k,1))) +&
|
||||||
|
! popcnt(xor( key1(k,2,j), key2(k,2)))
|
||||||
|
! if (degree_x2 > 4) then
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! if (degree_x2 <= 5) then
|
||||||
|
! idx(l) = j
|
||||||
|
! l = l+1
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! itmp = iand(itmp-1_8,itmp)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
!
|
||||||
|
! endif
|
||||||
|
! idx(0) = l-1
|
||||||
|
! end
|
||||||
|
|
||||||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
@ -107,35 +107,103 @@ subroutine get_s2_u0_old(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
|||||||
end
|
end
|
||||||
|
|
||||||
subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
||||||
implicit none
|
implicit none
|
||||||
use bitmasks
|
use bitmasks
|
||||||
integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
|
integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
|
||||||
integer, intent(in) :: n,nmax
|
integer, intent(in) :: n,nmax
|
||||||
double precision, intent(in) :: psi_coefs_tmp(nmax)
|
double precision, intent(in) :: psi_coefs_tmp(nmax)
|
||||||
double precision, intent(out) :: s2
|
double precision, intent(out) :: s2
|
||||||
double precision :: s2_tmp
|
double precision :: s2_tmp
|
||||||
integer :: i,j,l,jj
|
integer :: i,j,l,jj,ii
|
||||||
integer, allocatable :: idx(:)
|
integer, allocatable :: idx(:)
|
||||||
s2 = 0.d0
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
integer :: shortcut(0:n+1), sort_idx(n)
|
||||||
!$OMP PRIVATE(i,j,s2_tmp,idx) &
|
integer(bit_kind) :: sorted(N_int,n), version(N_int,n)
|
||||||
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold)&
|
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
|
||||||
!$OMP REDUCTION(+:s2)
|
double precision :: davidson_threshold_bis
|
||||||
allocate(idx(0:n))
|
|
||||||
!$OMP DO SCHEDULE(dynamic)
|
!PROVIDE davidson_threshold
|
||||||
do i=1,n
|
|
||||||
idx(0) = i
|
s2 = 0.d0
|
||||||
call filter_connected_davidson(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
|
davidson_threshold_bis = davidson_threshold
|
||||||
do jj=1,idx(0)
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
j = idx(jj)
|
!$OMP PRIVATE(i,j,s2_tmp,idx,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass) &
|
||||||
if ( dabs(psi_coefs_tmp(j)) + dabs(psi_coefs_tmp(i)) &
|
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold,shortcut,sorted,sort_idx,version)&
|
||||||
> davidson_threshold ) then
|
!$OMP REDUCTION(+:s2)
|
||||||
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
|
allocate(idx(0:n))
|
||||||
s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
|
|
||||||
endif
|
|
||||||
enddo
|
!$OMP SINGLE
|
||||||
enddo
|
call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
|
||||||
!$OMP END DO
|
!$OMP END SINGLE
|
||||||
|
|
||||||
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
|
do sh=1,shortcut(0)
|
||||||
|
|
||||||
|
do sh2=1,sh
|
||||||
|
exa = 0
|
||||||
|
do ni=1,N_int
|
||||||
|
exa += popcnt(xor(version(ni,sh), version(ni,sh2)))
|
||||||
|
end do
|
||||||
|
if(exa > 2) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
|
||||||
|
do i=shortcut(sh),shortcut(sh+1)-1
|
||||||
|
if(sh==sh2) then
|
||||||
|
endi = i-1
|
||||||
|
else
|
||||||
|
endi = shortcut(sh2+1)-1
|
||||||
|
end if
|
||||||
|
|
||||||
|
do j=shortcut(sh2),endi
|
||||||
|
ext = exa
|
||||||
|
do ni=1,N_int
|
||||||
|
ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
|
||||||
|
end do
|
||||||
|
if(ext <= 4) then
|
||||||
|
org_i = sort_idx(i)
|
||||||
|
org_j = sort_idx(j)
|
||||||
|
|
||||||
|
if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i)) &
|
||||||
|
> davidson_threshold ) then
|
||||||
|
call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
|
||||||
|
s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
|
||||||
|
endif
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
!$OMP SINGLE
|
||||||
|
call sort_dets_ba_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
|
||||||
|
!$OMP END SINGLE
|
||||||
|
|
||||||
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
|
do sh=1,shortcut(0)
|
||||||
|
do i=shortcut(sh),shortcut(sh+1)-1
|
||||||
|
do j=shortcut(sh),i-1
|
||||||
|
ext = 0
|
||||||
|
do ni=1,N_int
|
||||||
|
ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
|
||||||
|
end do
|
||||||
|
if(ext == 4) then
|
||||||
|
org_i = sort_idx(i)
|
||||||
|
org_j = sort_idx(j)
|
||||||
|
|
||||||
|
if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i)) &
|
||||||
|
> davidson_threshold ) then
|
||||||
|
call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
|
||||||
|
s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
|
||||||
|
endif
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
deallocate(idx)
|
deallocate(idx)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
s2 = s2+s2
|
s2 = s2+s2
|
||||||
@ -146,3 +214,4 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
|||||||
s2 = s2 + S_z2_Sz
|
s2 = s2 + S_z2_Sz
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
@ -138,6 +138,7 @@ subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|||||||
end select
|
end select
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -787,6 +788,7 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
|||||||
ASSERT (Ndet > 0)
|
ASSERT (Ndet > 0)
|
||||||
ASSERT (Ndet_max >= Ndet)
|
ASSERT (Ndet_max >= Ndet)
|
||||||
i_H_psi_array = 0.d0
|
i_H_psi_array = 0.d0
|
||||||
|
|
||||||
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
|
||||||
do ii=1,idx(0)
|
do ii=1,idx(0)
|
||||||
i = idx(ii)
|
i = idx(ii)
|
||||||
@ -1214,7 +1216,7 @@ subroutine get_occ_from_key(key,occ,Nint)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -1232,29 +1234,56 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||||||
integer, allocatable :: idx(:)
|
integer, allocatable :: idx(:)
|
||||||
double precision :: hij
|
double precision :: hij
|
||||||
double precision, allocatable :: vt(:)
|
double precision, allocatable :: vt(:)
|
||||||
integer :: i,j,k,l, jj
|
integer :: i,j,k,l, jj,ii,sh
|
||||||
integer :: i0, j0
|
integer :: i0, j0
|
||||||
|
|
||||||
|
integer,intent(in) :: shortcut(0:n+1), sort_idx(n)
|
||||||
|
integer :: tmp, warp(2,0:n+1), ni
|
||||||
|
|
||||||
|
|
||||||
ASSERT (Nint > 0)
|
ASSERT (Nint > 0)
|
||||||
ASSERT (Nint == N_int)
|
ASSERT (Nint == N_int)
|
||||||
ASSERT (n>0)
|
ASSERT (n>0)
|
||||||
PROVIDE ref_bitmask_energy
|
PROVIDE ref_bitmask_energy
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
|
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,warp,tmp,sh) &
|
||||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
|
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold,shortcut,sort_idx)
|
||||||
allocate(idx(0:n), vt(n))
|
allocate(idx(0:n), vt(n))
|
||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
v_0 = 0.d0
|
v_0 = 0.d0
|
||||||
!$OMP DO SCHEDULE(guided)
|
|
||||||
do i=1,n
|
!$OMP DO SCHEDULE(dynamic)
|
||||||
idx(0) = i
|
|
||||||
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
|
||||||
do jj=1,idx(0)
|
do sh=1,shortcut(0)
|
||||||
j = idx(jj)
|
warp(1,0) = 0
|
||||||
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
|
do ii=1,sh!shortcut(0)
|
||||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
tmp = 0
|
||||||
vt (i) = vt (i) + hij*u_0(j)
|
do ni=1,Nint
|
||||||
vt (j) = vt (j) + hij*u_0(i)
|
tmp = popcnt(xor(keys_tmp(ni,1, shortcut(ii)), keys_tmp(ni,1,shortcut(sh))))
|
||||||
endif
|
end do
|
||||||
|
if(tmp <= 4) then
|
||||||
|
warp(1,0) = warp(1,0) + 1
|
||||||
|
warp(1,warp(1,0)) = shortcut(ii)
|
||||||
|
warp(2,warp(1,0)) = shortcut(ii+1)-1
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
|
||||||
|
|
||||||
|
do ii=shortcut(sh),shortcut(sh+1)-1
|
||||||
|
idx(0) = ii
|
||||||
|
|
||||||
|
call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||||
|
i = sort_idx(ii)
|
||||||
|
|
||||||
|
do jj=1,idx(0)
|
||||||
|
j = sort_idx(idx(jj))
|
||||||
|
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
|
||||||
|
call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
|
||||||
|
vt (i) = vt (i) + hij*u_0(j)
|
||||||
|
vt (j) = vt (j) + hij*u_0(i)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
@ -1266,180 +1295,8 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||||||
deallocate(idx,vt)
|
deallocate(idx,vt)
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
do i=1,n
|
do i=1,n
|
||||||
v_0(i) += H_jj(i) * u_0(i)
|
v_0(i) += H_jj(i) * u_0(i)
|
||||||
enddo
|
enddo
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, N_con_int ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Number of integers to represent the connections between determinants
|
|
||||||
END_DOC
|
|
||||||
N_con_int = 1 + ishft(N_det-1,-11)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Build connection proxy between determinants
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j
|
|
||||||
integer :: degree
|
|
||||||
integer :: j_int, j_k, j_l
|
|
||||||
integer, allocatable :: idx(:)
|
|
||||||
integer :: thread_num
|
|
||||||
integer :: omp_get_thread_num
|
|
||||||
|
|
||||||
PROVIDE progress_bar
|
|
||||||
call start_progress(N_det,'Det connections',0.d0)
|
|
||||||
|
|
||||||
select case(N_int)
|
|
||||||
|
|
||||||
case(1)
|
|
||||||
|
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT (NONE) &
|
|
||||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections, &
|
|
||||||
!$OMP progress_bar,progress_value)&
|
|
||||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
|
||||||
|
|
||||||
!$ thread_num = omp_get_thread_num()
|
|
||||||
allocate (idx(0:N_det))
|
|
||||||
!$OMP DO SCHEDULE(guided)
|
|
||||||
do i=1,N_det
|
|
||||||
if (thread_num == 0) then
|
|
||||||
progress_bar(1) = i
|
|
||||||
progress_value = dble(i)
|
|
||||||
endif
|
|
||||||
do j_int=1,N_con_int
|
|
||||||
det_connections(j_int,i) = 0_8
|
|
||||||
j_k = ishft(j_int-1,11)
|
|
||||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
|
||||||
do j = j_l+1,min(j_l+32,i)
|
|
||||||
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
|
||||||
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j)))
|
|
||||||
if (degree < 5) then
|
|
||||||
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP ENDDO
|
|
||||||
deallocate(idx)
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
case(2)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT (NONE) &
|
|
||||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
|
||||||
!$OMP progress_bar,progress_value)&
|
|
||||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
|
||||||
!$ thread_num = omp_get_thread_num()
|
|
||||||
allocate (idx(0:N_det))
|
|
||||||
!$OMP DO SCHEDULE(guided)
|
|
||||||
do i=1,N_det
|
|
||||||
if (thread_num == 0) then
|
|
||||||
progress_bar(1) = i
|
|
||||||
progress_value = dble(i)
|
|
||||||
endif
|
|
||||||
do j_int=1,N_con_int
|
|
||||||
det_connections(j_int,i) = 0_8
|
|
||||||
j_k = ishft(j_int-1,11)
|
|
||||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
|
||||||
do j = j_l+1,min(j_l+32,i)
|
|
||||||
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
|
||||||
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j))) + &
|
|
||||||
popcnt(xor( psi_det(2,1,i),psi_det(2,1,j))) + &
|
|
||||||
popcnt(xor( psi_det(2,2,i),psi_det(2,2,j)))
|
|
||||||
if (degree < 5) then
|
|
||||||
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP ENDDO
|
|
||||||
deallocate(idx)
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
case(3)
|
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT (NONE) &
|
|
||||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
|
||||||
!$OMP progress_bar,progress_value)&
|
|
||||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
|
||||||
!$ thread_num = omp_get_thread_num()
|
|
||||||
allocate (idx(0:N_det))
|
|
||||||
!$OMP DO SCHEDULE(guided)
|
|
||||||
do i=1,N_det
|
|
||||||
if (thread_num == 0) then
|
|
||||||
progress_bar(1) = i
|
|
||||||
progress_value = dble(i)
|
|
||||||
endif
|
|
||||||
do j_int=1,N_con_int
|
|
||||||
det_connections(j_int,i) = 0_8
|
|
||||||
j_k = ishft(j_int-1,11)
|
|
||||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
|
||||||
do j = j_l+1,min(j_l+32,i)
|
|
||||||
degree = popcnt(xor( psi_det(1,1,i),psi_det(1,1,j))) + &
|
|
||||||
popcnt(xor( psi_det(1,2,i),psi_det(1,2,j))) + &
|
|
||||||
popcnt(xor( psi_det(2,1,i),psi_det(2,1,j))) + &
|
|
||||||
popcnt(xor( psi_det(2,2,i),psi_det(2,2,j))) + &
|
|
||||||
popcnt(xor( psi_det(3,1,i),psi_det(3,1,j))) + &
|
|
||||||
popcnt(xor( psi_det(3,2,i),psi_det(3,2,j)))
|
|
||||||
if (degree < 5) then
|
|
||||||
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP ENDDO
|
|
||||||
deallocate(idx)
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
case default
|
|
||||||
|
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT (NONE) &
|
|
||||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
|
|
||||||
!$OMP progress_bar,progress_value)&
|
|
||||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
|
|
||||||
!$ thread_num = omp_get_thread_num()
|
|
||||||
allocate (idx(0:N_det))
|
|
||||||
!$OMP DO SCHEDULE(guided)
|
|
||||||
do i=1,N_det
|
|
||||||
if (thread_num == 0) then
|
|
||||||
progress_bar(1) = i
|
|
||||||
progress_value = dble(i)
|
|
||||||
endif
|
|
||||||
do j_int=1,N_con_int
|
|
||||||
det_connections(j_int,i) = 0_8
|
|
||||||
j_k = ishft(j_int-1,11)
|
|
||||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
|
||||||
do j = j_l+1,min(j_l+32,i)
|
|
||||||
!DIR$ FORCEINLINE
|
|
||||||
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
|
|
||||||
if (degree < 3) then
|
|
||||||
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-5)) )
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP ENDDO
|
|
||||||
deallocate(idx)
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
end select
|
|
||||||
call stop_progress
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
@ -203,119 +203,87 @@ Documentation
|
|||||||
Output file for Bitmask
|
Output file for Bitmask
|
||||||
|
|
||||||
|
|
||||||
`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
|
||||||
Output file for CAS_SD
|
|
||||||
|
|
||||||
|
|
||||||
`output_cis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
|
||||||
Output file for CIS
|
|
||||||
|
|
||||||
|
|
||||||
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
|
||||||
Output file for CISD
|
|
||||||
|
|
||||||
|
|
||||||
`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
|
||||||
Output file for CISD_selected
|
|
||||||
|
|
||||||
|
|
||||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||||
Initial CPU and wall times when printing in the output files
|
Initial CPU and wall times when printing in the output files
|
||||||
|
|
||||||
|
|
||||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||||
Output file for Determinants
|
Output file for Determinants
|
||||||
|
|
||||||
|
|
||||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||||
Output file for Electrons
|
Output file for Electrons
|
||||||
|
|
||||||
|
|
||||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||||
Output file for Ezfio_files
|
Output file for Ezfio_files
|
||||||
|
|
||||||
|
|
||||||
`output_fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||||
Output file for FCIdump
|
|
||||||
|
|
||||||
|
|
||||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
|
||||||
Output file for Full_CI
|
Output file for Full_CI
|
||||||
|
|
||||||
|
|
||||||
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||||
Output file for Generators_CAS
|
|
||||||
|
|
||||||
|
|
||||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
|
||||||
Output file for Generators_full
|
Output file for Generators_full
|
||||||
|
|
||||||
|
|
||||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||||
Output file for Hartree_Fock
|
Output file for Hartree_Fock
|
||||||
|
|
||||||
|
|
||||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||||
Output file for Integrals_Bielec
|
Output file for Integrals_Bielec
|
||||||
|
|
||||||
|
|
||||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||||
Output file for Integrals_Monoelec
|
Output file for Integrals_Monoelec
|
||||||
|
|
||||||
|
|
||||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||||
Output file for MO_Basis
|
Output file for MO_Basis
|
||||||
|
|
||||||
|
|
||||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||||
Output file for MOGuess
|
Output file for MOGuess
|
||||||
|
|
||||||
|
|
||||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||||
Output file for MRCC_CASSD
|
Output file for MRCC_CASSD
|
||||||
|
|
||||||
|
|
||||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||||
Output file for MRCC_Utils
|
Output file for MRCC_Utils
|
||||||
|
|
||||||
|
|
||||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||||
Output file for Nuclei
|
Output file for Nuclei
|
||||||
|
|
||||||
|
|
||||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||||
Output file for Perturbation
|
Output file for Perturbation
|
||||||
|
|
||||||
|
|
||||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||||
Output file for Properties
|
Output file for Properties
|
||||||
|
|
||||||
|
|
||||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||||
Output file for Pseudo
|
Output file for Pseudo
|
||||||
|
|
||||||
|
|
||||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||||
Output file for Psiref_CAS
|
Output file for Psiref_CAS
|
||||||
|
|
||||||
|
|
||||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
|
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||||
Output file for Psiref_Utils
|
Output file for Psiref_Utils
|
||||||
|
|
||||||
|
|
||||||
`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
|
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||||
Output file for QmcChem
|
|
||||||
|
|
||||||
|
|
||||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
|
|
||||||
Output file for Selectors_full
|
Output file for Selectors_full
|
||||||
|
|
||||||
|
|
||||||
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_
|
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||||
Output file for SingleRefMethod
|
|
||||||
|
|
||||||
|
|
||||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L581>`_
|
|
||||||
Output file for Utils
|
Output file for Utils
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user