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Archiving spinorbital MR-LDSRG(2) (evangelistalab#404)
* Move Francesco's spinorbital MR-LDSRG(2) to attic, remove associated tests * Remove other mentions * Rename dsrg_so_y to dsrg_so
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13 files changed

+4
-2822
lines changed

13 files changed

+4
-2822
lines changed

‎forte/CMakeLists.txt

-1
Original file line numberDiff line numberDiff line change
@@ -183,7 +183,6 @@ mrdsrg-helper/dsrg_time.cc
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mrdsrg-helper/dsrg_transformed.cc
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mrdsrg-helper/run_dsrg.cc
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mrdsrg-so/mrdsrg_so.cc
186-
mrdsrg-so/so-mrdsrg.cc
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mrdsrg-spin-adapted/dsrg_mrpt.cc
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mrdsrg-spin-adapted/dsrg_mrpt_2nd.cc
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mrdsrg-spin-adapted/dsrg_mrpt_amp.cc

‎forte/api/forte_python_module.cc

+1-8
Original file line numberDiff line numberDiff line change
@@ -215,8 +215,7 @@ PYBIND11_MODULE(_forte, m) {
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"Make a DSRG method (spin-integrated implementation)");
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m.def("make_sadsrg_method", &make_sadsrg_method,
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"Make a DSRG method (spin-adapted implementation)");
218-
m.def("make_dsrg_so_y", &make_dsrg_so_y, "Make a DSRG pointer (spin-orbital implementation)");
219-
m.def("make_dsrg_so_f", &make_dsrg_so_f, "Make a DSRG pointer (spin-orbital implementation)");
218+
m.def("make_dsrg_so", &make_dsrg_so, "Make a DSRG pointer (spin-orbital implementation)");
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m.def("make_dsrg_spin_adapted", &make_dsrg_spin_adapted,
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"Make a DSRG pointer (spin-adapted implementation)");
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@@ -391,12 +390,6 @@ PYBIND11_MODULE(_forte, m) {
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.def("compute_Heff_actv", &MRDSRG_SO::compute_Heff_actv,
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"Return the DSRG dressed ActiveSpaceIntegrals");
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394-
// export SOMRDSRG
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py::class_<SOMRDSRG>(m, "SOMRDSRG")
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.def("compute_energy", &SOMRDSRG::compute_energy, "Compute DSRG energy")
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.def("compute_Heff_actv", &SOMRDSRG::compute_Heff_actv,
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"Return the DSRG dressed ActiveSpaceIntegrals");
399-
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// export DSRG_MRPT spin-adapted code
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py::class_<DSRG_MRPT>(m, "DSRG_MRPT")
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.def("compute_energy", &DSRG_MRPT::compute_energy, "Compute DSRG energy")

‎forte/mrdsrg-so/so-mrdsrg.cc ‎forte/attic/so-mrdsrg.cc

File renamed without changes.

‎forte/mrdsrg-so/so-mrdsrg.h ‎forte/attic/so-mrdsrg.h

File renamed without changes.

‎forte/mrdsrg-helper/run_dsrg.cc

+1-10
Original file line numberDiff line numberDiff line change
@@ -28,7 +28,6 @@
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*/
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#include "mrdsrg-so/mrdsrg_so.h"
31-
#include "mrdsrg-so/so-mrdsrg.h"
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#include "mrdsrg-spin-adapted/dsrg_mrpt.h"
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#include "mrdsrg-spin-integrated/dsrg_mrpt2.h"
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#include "mrdsrg-spin-integrated/dsrg_mrpt3.h"
@@ -81,22 +80,14 @@ std::unique_ptr<SADSRG> make_sadsrg_method(std::shared_ptr<RDMs> rdms,
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return dsrg_method;
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}
8382

84-
std::unique_ptr<MRDSRG_SO> make_dsrg_so_y(std::shared_ptr<RDMs> rdms,
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std::unique_ptr<MRDSRG_SO> make_dsrg_so(std::shared_ptr<RDMs> rdms,
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std::shared_ptr<SCFInfo> scf_info,
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std::shared_ptr<ForteOptions> options,
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std::shared_ptr<ForteIntegrals> ints,
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std::shared_ptr<MOSpaceInfo> mo_space_info) {
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return std::make_unique<MRDSRG_SO>(rdms, scf_info, options, ints, mo_space_info);
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}
9190

92-
std::unique_ptr<SOMRDSRG> make_dsrg_so_f(std::shared_ptr<RDMs> rdms,
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std::shared_ptr<SCFInfo> scf_info,
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std::shared_ptr<ForteOptions> options,
95-
std::shared_ptr<ForteIntegrals> ints,
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std::shared_ptr<MOSpaceInfo> mo_space_info) {
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return std::make_unique<SOMRDSRG>(rdms, scf_info, options, ints, mo_space_info);
98-
}
99-
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std::unique_ptr<DSRG_MRPT> make_dsrg_spin_adapted(std::shared_ptr<RDMs> rdms,
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std::shared_ptr<SCFInfo> scf_info,
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std::shared_ptr<ForteOptions> options,

‎forte/mrdsrg-helper/run_dsrg.h

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Original file line numberDiff line numberDiff line change
@@ -38,7 +38,6 @@
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#include "mrdsrg-spin-integrated/three_dsrg_mrpt2.h"
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#include "mrdsrg-spin-integrated/mrdsrg.h"
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#include "mrdsrg-so/mrdsrg_so.h"
41-
#include "mrdsrg-so/so-mrdsrg.h"
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#include "mrdsrg-spin-adapted/dsrg_mrpt.h"
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#include "mrdsrg-spin-adapted/sadsrg.h"
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@@ -77,18 +76,12 @@ std::unique_ptr<MASTER_DSRG> make_dsrg_method(std::shared_ptr<RDMs> rdms,
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std::shared_ptr<ForteIntegrals> ints,
7877
std::shared_ptr<MOSpaceInfo> mo_space_info);
7978

80-
std::unique_ptr<MRDSRG_SO> make_dsrg_so_y(std::shared_ptr<RDMs> rdms,
79+
std::unique_ptr<MRDSRG_SO> make_dsrg_so(std::shared_ptr<RDMs> rdms,
8180
std::shared_ptr<SCFInfo> scf_info,
8281
std::shared_ptr<ForteOptions> options,
8382
std::shared_ptr<ForteIntegrals> ints,
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std::shared_ptr<MOSpaceInfo> mo_space_info);
8584

86-
std::unique_ptr<SOMRDSRG> make_dsrg_so_f(std::shared_ptr<RDMs> rdms,
87-
std::shared_ptr<SCFInfo> scf_info,
88-
std::shared_ptr<ForteOptions> options,
89-
std::shared_ptr<ForteIntegrals> ints,
90-
std::shared_ptr<MOSpaceInfo> mo_space_info);
91-
9285
std::unique_ptr<DSRG_MRPT> make_dsrg_spin_adapted(std::shared_ptr<RDMs> rdms,
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std::shared_ptr<SCFInfo> scf_info,
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std::shared_ptr<ForteOptions> options,

‎forte/options.yaml

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@@ -45,7 +45,6 @@ Driver:
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"SA-MRDSRG",
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"DSRG_MRPT",
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"MRDSRG_SO",
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"SOMRDSRG",
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]
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help: "Dynamical correlation solver type"
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CALC_TYPE:

‎forte/proc/dsrg.py

+1-3
Original file line numberDiff line numberDiff line change
@@ -175,9 +175,7 @@ def make_dsrg_solver(self):
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self.Heff_implemented = True
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self.Meff_implemented = True
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elif self.solver_type in ["MRDSRG_SO", "MRDSRG-SO"]:
178-
self.dsrg_solver = forte.make_dsrg_so_y(*args)
179-
elif self.solver_type == "SOMRDSRG":
180-
self.dsrg_solver = forte.make_dsrg_so_f(*args)
178+
self.dsrg_solver = forte.make_dsrg_so(*args)
181179
elif self.solver_type in ["DSRG_MRPT", "DSRG-MRPT"]:
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self.dsrg_solver = forte.make_dsrg_spin_adapted(*args)
183181
else:

‎tests/methods/mrdsrg_so-2/input.dat

-43
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