LCPQ/quantum_package
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Code Issues Releases Wiki Activity

Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master

Browse Source 
Conflicts:
	ocaml/.gitignore
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
This commit is contained in:
Anthony Scemama 2015-11-07 01:38:20 +01:00
commit ca780fa6bd
22 changed files with 1308 additions and 863 deletions
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2
.travis.yml
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@ -27,7 +27,7 @@ python:
script:
- ./configure --production ./config/gfortran.cfg
- 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
- cd ocaml ; make ; cd -
- cd testing_no_regression ; ./unit_test.py

4
README.md
View File

@ -30,7 +30,7 @@ For example you can type `./configure config/gfortran.cfg --production`
This command have to purpose :
- 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.
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
- rm $QP_ROOT/install/EZFIO/config/*
- ninja
- ninja

2
config/gfortran.cfg
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@ -10,7 +10,7 @@
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I .
FC : gfortran -g -ffree-line-length-none -I .
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32

79
ocaml/.gitignore vendored
View File

@ -1,50 +1,47 @@
.gitignore
ezfio.ml
Qptypes.ml
qptypes_generator.byte
_build
qp_basis_clean.native
qp_create_ezfio_from_xyz.native
qp_edit.native
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
ezfio.ml
.gitignore
Input_auto_generated.ml
Input_determinants.ml
Input_hartree_fock.ml
Input_integrals_bielec.ml
Input_perturbation.ml
Input_properties.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.ml
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

2
ocaml/Makefile
View File

@ -30,7 +30,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
do \
echo $$i ; \
done > .gitignore
done |sort | uniq > .gitignore
executables: $(QP_ROOT)/data/executables

56
plugins/CAS_SD/README.rst
View File

@ -118,69 +118,101 @@ Documentation
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
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
particles.
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
particles.
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
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
particles.
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
particles.
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
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
particles.
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
particles.
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
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
particles.
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
particles.
Assume N_int is already provided.

112
plugins/Full_CI/README.rst
View File

@ -31,137 +31,201 @@ Documentation
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
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
particles.
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
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
particles.
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
particles.
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
particles.
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
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
particles.
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
particles.
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
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
particles.
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
particles.
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
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
particles.
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
particles.
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
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
particles.
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
particles.
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
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
particles.
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
particles.
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
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
particles.
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
particles.
Assume N_int is already provided.

1
plugins/Full_CI/full_ci.irp.f
View File

@ -11,6 +11,7 @@ program full_ci
pt2 = 1.d0
diag_algorithm = "Lapack"
if (N_det > N_det_max) then
call diagonalize_CI
call save_wavefunction

2
plugins/MRCC_Utils/H_apply.irp.f
View File

@ -9,7 +9,7 @@ s.data["declarations"] += """
double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_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_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
s.data["decls_main"] += """

218
plugins/MRCC_Utils/README.rst
View File

@ -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
==============
.. Do not edit this section It was auto-generated
@ -258,7 +90,11 @@ Documentation
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
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -279,7 +115,7 @@ Documentation
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.
.br
dets_in : bitmasks corresponding to determinants
@ -370,7 +206,7 @@ Documentation
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
@ -396,6 +232,22 @@ Documentation
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>`_
Find C = A^-1
@ -431,18 +283,26 @@ Documentation
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
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
particles.
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
particles.
Assume N_int is already provided.
@ -452,7 +312,7 @@ Documentation
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>
.br
n : number of determinants
@ -757,11 +617,7 @@ Documentation
n!
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L15>`_
Undocumented
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L160>`_
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L65>`_
Undocumented
@ -855,7 +711,7 @@ Documentation
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

122
plugins/MRCC_Utils/davidson.irp.f
View File

@ -1,3 +1,6 @@
subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
use bitmasks
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 :: 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 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
! ==============
dets_in_sorted(:,:,:) = dets_in(:,:,:)
call sort_dets_ab(dets_in_sorted, idx, shortcut, sze, Nint)
k_pairs=0
do l=1,N_st
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
!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)
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
end
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
use bitmasks
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(:)
integer :: i,j,k,l, jj,ii
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 == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy delta_ij
PROVIDE ref_bitmask_energy delta_ij
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 DO SCHEDULE(static)
!$OMP PARALLEL DEFAULT(NONE) &
!$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
v_0(i) = H_jj(i) * u_0(i)
enddo
!$OMP END DO
allocate(idx(0:n), vt(n))
Vt = 0.d0
!$OMP DO SCHEDULE(guided)
do i=1,n
idx(0) = i
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0)
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)
hij = hij
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
! endif
enddo
!$OMP SINGLE
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
!$OMP END SINGLE
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0)
do sh2=1,sh
exa = 0
do ni=1,Nint
exa += popcnt(xor(version(ni,sh), version(ni,sh2)))
end do
if(exa > 2) then
cycle
end if
do i=shortcut(sh),shortcut(sh+1)-1
if(sh==sh2) then
endi = i-1
else
endi = shortcut(sh2+1)-1
end if
do j=shortcut(sh2),endi
ext = exa
do ni=1,Nint
ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
end do
if(ext <= 4) then
org_i = sort_idx(i)
org_j = sort_idx(j)
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
vt (org_i) = vt (org_i) + hij*u_0(org_j)
vt (org_j) = vt (org_j) + hij*u_0(org_i)
end if
end do
end do
end do
enddo
!$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
!$OMP DO SCHEDULE(guided)
do ii=1,n_det_ref
i = idx_ref(ii)
@ -427,4 +508,3 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
!$OMP END PARALLEL
end

209
plugins/MRCC_Utils/mrcc_dress.irp.f
View File

@ -1,4 +1,5 @@
use omp_lib
use bitmasks
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
implicit none
@ -12,12 +13,61 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
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
implicit none
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_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 :: iint, ipos
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))
! |I>
! |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
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>
do i_I=1,N_det_ref
! 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
deallocate (dIa_hla)
deallocate(miniList, idx_miniList)
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
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, 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
do i=1,N_selected
c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
i_generator,N_det_generators)
if (c_ref /= 0) then
cycle
endif
i_loop : do i=1,N_selected
do j=1,N_miniList
nt = 0
do ni=1,Nint
nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
end do
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
! from the ref
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)
if (degree(k) < 3) then
good = .False.
@ -249,8 +325,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
enddo
endif
endif
enddo
enddo i_loop
end

64
plugins/Perturbation/README.rst
View File

@ -112,42 +112,74 @@ Documentation
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#L266>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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#L371>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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#L476>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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#L791>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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#L686>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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#L581>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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#L896>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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#L56>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.
@ -157,42 +189,74 @@ Documentation
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#L215>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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#L320>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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#L425>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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#L740>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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#L635>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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#L530>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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#L845>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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#L5>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine.

4
scripts/generate_h_apply.py
View File

@ -99,7 +99,7 @@ class H_apply(object):
deallocate(H_jj,iorder)
"""
s["size_max"] = str(1024*128)
s["size_max"] = "256"
s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
if (s2_eig) then
call make_s2_eigenfunction
@ -266,7 +266,7 @@ class H_apply(object):
double precision, intent(inout) :: select_max_out"""
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"] = """
call copy_H_apply_buffer_to_wf
if (s2_eig) then

134
src/Determinants/H_apply.template.f
View File

@ -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 bitmasks
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
$declarations
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), 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)
@ -290,13 +408,18 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $pa
double precision :: diag_H_mat_elem
integer(omp_lock_kind), save :: lck, ifirst=0
integer :: iproc
integer(bit_kind) :: key_mask(N_int, 2)
logical :: check_double_excitation
key_mask(:,:) = 0_bit_kind
iproc = iproc_in
check_double_excitation = .True.
$check_double_excitation
if (ifirst == 0) then
ifirst=1
@ -412,7 +535,6 @@ subroutine $subroutine($params_main)
nmax = mod( N_det_generators,nproc )
!$ call omp_init_lock(lck)
call start_progress(N_det_generators,'Selection (norm)',0.d0)
@ -455,6 +577,7 @@ subroutine $subroutine($params_main)
enddo
if($do_double_excitations)then
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_hole2), mask(1,1,d_part2), &
i_generator, iproc $params_post)
@ -515,6 +638,7 @@ subroutine $subroutine($params_main)
if($do_double_excitations)then
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_hole2), mask(1,1,d_part2), &
i_generator, iproc $params_post)

112
src/Determinants/README.rst
View File

@ -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
==============
.. Do not edit this section It was auto-generated
@ -54,7 +15,7 @@ Documentation
.. 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
@ -66,7 +27,7 @@ Documentation
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
@ -157,11 +118,11 @@ Documentation
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
`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 ]
@ -184,7 +145,7 @@ Documentation
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
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@ -213,7 +174,7 @@ Documentation
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 ]
@ -241,8 +202,8 @@ Documentation
det_coef
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1283>`_
Build connection proxy between determinants
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
Undocumented
`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)
`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>
@ -321,7 +282,7 @@ Documentation
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
returns the array idx which contains the index of the
determinants in the array key1 that interact
@ -331,7 +292,7 @@ Documentation
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
.br
determinants in the array key1 that interact
@ -341,7 +302,7 @@ Documentation
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
.br
the array of the index of the non connected determinants to key1
@ -353,6 +314,7 @@ Documentation
to repeat the excitations
<<<<<<< HEAD
`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
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#L472>`_
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
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
@ -379,7 +344,7 @@ Documentation
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
@ -395,11 +360,11 @@ Documentation
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
`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
@ -433,7 +398,7 @@ Documentation
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>
.br
n : number of determinants
@ -441,23 +406,23 @@ Documentation
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
`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
`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
`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
`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
.br
returns in addition
@ -471,7 +436,7 @@ Documentation
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
.br
returns in addition
@ -485,7 +450,7 @@ Documentation
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
@ -532,10 +497,6 @@ Documentation
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>`_
Number of determinants in the wave function
@ -897,6 +858,18 @@ Documentation
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>`_
Determinants on which we apply <i|H|j>.
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
<<<<<<< HEAD
`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)
=======
`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>`_

2
src/Determinants/connected_to_ref.irp.f
View File

@ -169,7 +169,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
! output : 0 : not connected
! 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 == N_int)

193
src/Determinants/davidson.irp.f
View File

@ -65,6 +65,179 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
deallocate (H_jj)
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)
use bitmasks
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 :: iter2
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:), Wt(:)
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
double precision :: diag_h_mat_elem
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 :: 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 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( &
kl_pairs(2,N_st*(N_st+1)/2), &
W(sze,N_st,davidson_sze_max), &
Wt(sze), &
U(sze,N_st,davidson_sze_max), &
R(sze,N_st), &
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
! ==============
dets_in_sorted(:,:,:) = dets_in(:,:,:)
call sort_dets_ab(dets_in_sorted, idx, shortcut, sze, Nint)
k_pairs=0
do l=1,N_st
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 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)
@ -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
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
! 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(2,k) = residual_norm(k)
enddo
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)
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 ( &
kl_pairs, &
W, &
Wt, &
U, &
R, &
h, &

421
src/Determinants/filter_connected.irp.f
View File

@ -98,69 +98,8 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
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
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)
subroutine filter_connected_davidson_warp(key1,warp,key2,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
@ -177,119 +116,277 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer,intent(in) :: warp(2,0:sze+1)
integer :: i,j,k,l
integer :: degree_x2
integer :: j_int, j_start
integer*8 :: itmp
integer :: i_alpha, i_beta, exc_a, exc_b, endloop, ni
integer(bit_kind) :: tmp1, tmp2
PROVIDE N_con_int det_connections
ASSERT (Nint > 0)
ASSERT (sze >= 0)
l=1
i_alpha = 0
if (Nint==1) 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(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
if (Nint /= 1) then
do while(i_alpha < warp(1,0) .and. warp(1,i_alpha+1) <= sze)
i_alpha = i_alpha + 1
exc_a = 0
do ni=1,Nint
exc_a += popcnt(xor(key1(ni,1,warp(1,i_alpha)), key2(ni,1)))
end do
endloop = min(warp(2,i_alpha), sze)
if(exc_a == 4) then
beta_loop : do i_beta=warp(1,i_alpha),endloop
do ni=1,Nint
if(key1(ni,2,i_beta) /= key2(ni,2)) then
cycle beta_loop
end if
end do
idx(l) = i_beta
l = l + 1
exit beta_loop
end do beta_loop
else
do i_beta=warp(1,i_alpha),endloop
exc_b = 0
do ni=1,Nint
exc_b += popcnt(xor(key1(ni,2,i_beta), key2(ni,2)))
end do
if(exc_b + exc_a <= 4) then
idx(l) = i_beta
l = l + 1
end if
end do
end if
end do
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
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)
use bitmasks
BEGIN_DOC

127
src/Determinants/s2.irp.f
View File

@ -107,35 +107,103 @@ subroutine get_s2_u0_old(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
end
subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
implicit none
use bitmasks
integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
integer, intent(in) :: n,nmax
double precision, intent(in) :: psi_coefs_tmp(nmax)
double precision, intent(out) :: s2
double precision :: s2_tmp
integer :: i,j,l,jj
integer, allocatable :: idx(:)
s2 = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,s2_tmp,idx) &
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold)&
!$OMP REDUCTION(+:s2)
allocate(idx(0:n))
!$OMP DO SCHEDULE(dynamic)
do i=1,n
idx(0) = i
call filter_connected_davidson(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
do jj=1,idx(0)
j = idx(jj)
if ( dabs(psi_coefs_tmp(j)) + dabs(psi_coefs_tmp(i)) &
> davidson_threshold ) then
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
endif
enddo
enddo
!$OMP END DO
implicit none
use bitmasks
integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
integer, intent(in) :: n,nmax
double precision, intent(in) :: psi_coefs_tmp(nmax)
double precision, intent(out) :: s2
double precision :: s2_tmp
integer :: i,j,l,jj,ii
integer, allocatable :: idx(:)
integer :: shortcut(0:n+1), sort_idx(n)
integer(bit_kind) :: sorted(N_int,n), version(N_int,n)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
double precision :: davidson_threshold_bis
!PROVIDE davidson_threshold
s2 = 0.d0
davidson_threshold_bis = davidson_threshold
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,s2_tmp,idx,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass) &
!$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,davidson_threshold,shortcut,sorted,sort_idx,version)&
!$OMP REDUCTION(+:s2)
allocate(idx(0:n))
!$OMP SINGLE
call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
!$OMP END SINGLE
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0)
do sh2=1,sh
exa = 0
do ni=1,N_int
exa += popcnt(xor(version(ni,sh), version(ni,sh2)))
end do
if(exa > 2) then
cycle
end if
do i=shortcut(sh),shortcut(sh+1)-1
if(sh==sh2) then
endi = i-1
else
endi = shortcut(sh2+1)-1
end if
do j=shortcut(sh2),endi
ext = exa
do ni=1,N_int
ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
end do
if(ext <= 4) then
org_i = sort_idx(i)
org_j = sort_idx(j)
if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i)) &
> davidson_threshold ) then
call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
endif
end if
end do
end do
end do
enddo
!$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)
!$OMP END PARALLEL
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
end

233
src/Determinants/slater_rules.irp.f
View File

@ -138,6 +138,7 @@ subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
end select
end
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
use bitmasks
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_max >= Ndet)
i_H_psi_array = 0.d0
call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
do ii=1,idx(0)
i = idx(ii)
@ -1214,7 +1216,7 @@ subroutine get_occ_from_key(key,occ,Nint)
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
implicit none
BEGIN_DOC
@ -1232,29 +1234,56 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
integer, allocatable :: idx(:)
double precision :: hij
double precision, allocatable :: vt(:)
integer :: i,j,k,l, jj
integer :: i,j,k,l, jj,ii,sh
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 == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,warp,tmp,sh) &
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold,shortcut,sort_idx)
allocate(idx(0:n), vt(n))
Vt = 0.d0
v_0 = 0.d0
!$OMP DO SCHEDULE(guided)
do i=1,n
idx(0) = i
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0)
j = idx(jj)
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
endif
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0)
warp(1,0) = 0
do ii=1,sh!shortcut(0)
tmp = 0
do ni=1,Nint
tmp = popcnt(xor(keys_tmp(ni,1, shortcut(ii)), keys_tmp(ni,1,shortcut(sh))))
end do
if(tmp <= 4) then
warp(1,0) = warp(1,0) + 1
warp(1,warp(1,0)) = shortcut(ii)
warp(2,warp(1,0)) = shortcut(ii+1)-1
end if
end do
do ii=shortcut(sh),shortcut(sh+1)-1
idx(0) = ii
call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx)
i = sort_idx(ii)
do jj=1,idx(0)
j = sort_idx(idx(jj))
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
endif
enddo
enddo
enddo
!$OMP END DO
@ -1266,180 +1295,8 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
deallocate(idx,vt)
!$OMP END PARALLEL
do i=1,n
v_0(i) += H_jj(i) * u_0(i)
v_0(i) += H_jj(i) * u_0(i)
enddo
end
BEGIN_PROVIDER [ integer, N_con_int ]
implicit none
BEGIN_DOC
! Number of integers to represent the connections between determinants
END_DOC
N_con_int = 1 + ishft(N_det-1,-11)
END_PROVIDER
BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
implicit none
BEGIN_DOC
! Build connection proxy between determinants
END_DOC
integer :: i,j
integer :: degree
integer :: j_int, j_k, j_l
integer, allocatable :: idx(:)
integer :: thread_num
integer :: omp_get_thread_num
PROVIDE progress_bar
call start_progress(N_det,'Det connections',0.d0)
select case(N_int)
case(1)
!$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

72
src/Ezfio_files/README.rst
View File

@ -203,119 +203,87 @@ Documentation
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>`_
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_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_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_fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
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_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
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 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_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
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_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_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_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_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_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_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_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_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_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_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_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_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_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
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_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
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 file for SingleRefMethod
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L581>`_
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
Output file for Utils