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rev comments and minor parts
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‎pyscf/gbci/direct_gbci.py‎

Lines changed: 3 additions & 17 deletions
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@@ -14,24 +14,10 @@
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# See the License for the specific language governing permissions and
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# limitations under the License.
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#
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# Author: Jiseong Park <fark4308@snu.ac.kr>
18-
# Modified by: Minseok Oh <msjeff2001@snu.ac.kr>
17+
# Authors: Jiseong Park <fark4308@snu.ac.kr>
18+
# Minseok Oh <msjeff2001@snu.ac.kr>
1919
# Edited by: Seunghoon Lee <seunghoonlee@snu.ac.kr>
2020

21-
'''
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Grouped-Bath Configuration Interaction (GBCI)
23-
24-
References:
25-
[1] Spin-flip non-orthogonal configuration interaction: a variational and
26-
almost black-box method for describing strongly correlated molecules
27-
Nicholas J. Mayhall, Paul R. Horn, Eric J. Sundstrom and Martin Head-Gordon
28-
Phys. Chem. Chem. Phys. 2014, 16, 22694
29-
[2] Efficient grouped-bath ansatz for spin-flip non-orthogonal configuration
30-
interaction in transition-metal charge-transfer complexes
31-
Jiseong Park and Seunghoon Lee
32-
J. Chem. Theory Comput. 2025
33-
'''
34-
3521
import sys
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3723
import numpy
@@ -186,7 +172,7 @@ def contract_h(erieff, civec, ncas, nelecas, conf_info_list, ov_list, ecore_list
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ov_list = numpy.asarray(ov_list, order = 'C', dtype=numpy.float64)
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ecore_list = numpy.asarray(ecore_list, order = 'C', dtype=numpy.float64)
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mo_num = erieff.shape[0]
189-
libgbci.GBCIcontract_h_spin1(erieff.ctypes.data_as(ctypes.c_void_p),
175+
libgbci.gbci_contract_h_spin1(erieff.ctypes.data_as(ctypes.c_void_p),
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civec.ctypes.data_as(ctypes.c_void_p),
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cinew.ctypes.data_as(ctypes.c_void_p),
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ctypes.c_int(ncas),

‎pyscf/gbci/fasscf.py‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -14,8 +14,8 @@
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# See the License for the specific language governing permissions and
1515
# limitations under the License.
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#
17-
# Author: Jiseong Park <fark4308@snu.ac.kr>
18-
# Modified by: Minseok Oh <msjeff2001@snu.ac.kr>
17+
# Authors: Jiseong Park <fark4308@snu.ac.kr>
18+
# Minseok Oh <msjeff2001@snu.ac.kr>
1919
# Edited by: Seunghoon Lee <seunghoonlee@snu.ac.kr>
2020

2121

‎pyscf/gbci/gbci.py‎

Lines changed: 7 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -14,22 +14,22 @@
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# See the License for the specific language governing permissions and
1515
# limitations under the License.
1616
#
17-
# Author: Jiseong Park <fark4308@snu.ac.kr>
18-
# Modified by: Minseok Oh <msjeff2001@snu.ac.kr>
17+
# Authors: Jiseong Park <fark4308@snu.ac.kr>
18+
# Minseok Oh <msjeff2001@snu.ac.kr>
1919
# Edited by: Seunghoon Lee <seunghoonlee@snu.ac.kr>
2020

2121
'''
2222
Grouped-Bath Configuration Interaction (GBCI)
2323
2424
References:
25-
[1] Spin-flip non-orthogonal configuration interaction: a variational and
26-
almost black-box method for describing strongly correlated molecules
27-
Nicholas J. Mayhall, Paul R. Horn, Eric J. Sundstrom and Martin Head-Gordon
28-
Phys. Chem. Chem. Phys. 2014, 16, 22694
29-
[2] Efficient grouped-bath ansatz for spin-flip non-orthogonal configuration
25+
[1] Efficient grouped-bath ansatz for spin-flip non-orthogonal configuration
3026
interaction in transition-metal charge-transfer complexes
3127
Jiseong Park and Seunghoon Lee
3228
J. Chem. Theory Comput. 2025
29+
[2] Spin-flip non-orthogonal configuration interaction: a variational and
30+
almost black-box method for describing strongly correlated molecules
31+
Nicholas J. Mayhall, Paul R. Horn, Eric J. Sundstrom and Martin Head-Gordon
32+
Phys. Chem. Chem. Phys. 2014, 16, 22694
3333
'''
3434

3535
import numpy
@@ -121,7 +121,6 @@ def kernel(gbci, mo_coeff=None, ci0=None, verbose=logger.NOTE, debug=False):
121121
eri = gbci.get_h2eff(mo_coeff)
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t1 = log.timer('effective 2e hamiltonian', *t1)
123123

124-
# FCI
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max_memory = max(400, gbci.max_memory-lib.current_memory()[0])
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e_tot, fcivec = gbci.fcisolver.kernel(h1e, eri, ncas, nelecas,
127126
conf_info_list, ov_list, ecore_list,
@@ -242,7 +241,6 @@ def group_occ(po_list, group):
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def group_by_occ(po_list, group_a):
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a = len(group_a)
244243
p = len(po_list)
245-
#n = len(po_list[0])
246244
A_occ = numpy.zeros((p,a))
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for index, occ in enumerate(po_list):
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for i in range(a):

‎pyscf/gbci/gbpdft.py‎

Lines changed: 3 additions & 6 deletions
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@@ -14,7 +14,8 @@
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# See the License for the specific language governing permissions and
1515
# limitations under the License.
1616
#
17-
# Author: Minseok Oh <msjeff2001@snu.ac.kr>, Byungjoo Kim <creeperkim28@snu.ac.kr>
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# Authors: Minseok Oh <msjeff2001@snu.ac.kr>
18+
# Byungjoo Kim <creeperkim28@snu.ac.kr>
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# Edited by: Seunghoon Lee <seunghoonlee@snu.ac.kr>
1920

2021
'''
@@ -25,11 +26,7 @@
2526
reference states.
2627
2728
References:
28-
[1] Multiconfiguration Pair-Density Functional Theory
29-
Giovanni Li Manni, Rebecca K. Carlson, Sijie Luo, Dongxia Ma,
30-
Jeppe Olsen, Donald G. Truhlar and Laura Gagliardi
31-
J. Chem. Theory Comput. 2014, 10, 3669-3680
32-
[2] Orbital-relaxed bath theory for charge-transfer processes in
29+
[1] Orbital-relaxed bath theory for charge-transfer processes in
3330
transition-metal complexes
3431
Minseok Oh, Jiseong Park, Byungjoo Kim, Hyeok Lim and Seunghoon Lee
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Phys. Chem. Chem. Phys. 2026

‎pyscf/gbci/msgbpdft.py‎

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@@ -26,14 +26,14 @@
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state-interaction calculations.
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References:
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[1] Multi-state pair-density functional theory
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J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi
31-
and D. G. Truhlar
32-
Faraday Discuss. 2020, 224, 348-372
33-
[2] Orbital-relaxed bath theory for charge-transfer processes in
29+
[1] Orbital-relaxed bath theory for charge-transfer processes in
3430
transition-metal complexes
3531
Minseok Oh, Jiseong Park, Byungjoo Kim, Hyeok Lim and Seunghoon Lee
3632
Phys. Chem. Chem. Phys. 2026
33+
[2] Multi-state pair-density functional theory
34+
J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi
35+
and D. G. Truhlar
36+
Faraday Discuss. 2020, 224, 348-372
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'''
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3939
import numpy as np

‎pyscf/gbci/otpd.py‎

Lines changed: 7 additions & 6 deletions
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@@ -14,7 +14,8 @@
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# See the License for the specific language governing permissions and
1515
# limitations under the License.
1616
#
17-
# Author: Minseok Oh <msjeff2001@snu.ac.kr>, Byungjoo Kim <creeperkim28@snu.ac.kr>
17+
# Authors: Minseok Oh <msjeff2001@snu.ac.kr>
18+
# Byungjoo Kim <creeperkim28@snu.ac.kr>
1819
# Edited by: Seunghoon Lee <seunghoonlee@snu.ac.kr>
1920

2021
'''
@@ -25,14 +26,14 @@
2526
core and active-space contributions.
2627
2728
References:
28-
[1] Multiconfiguration Pair-Density Functional Theory
29-
Giovanni Li Manni, Rebecca K. Carlson, Sijie Luo, Dongxia Ma,
30-
Jeppe Olsen, Donald G. Truhlar and Laura Gagliardi
31-
J. Chem. Theory Comput. 2014, 10, 3669-3680
32-
[2] Orbital-relaxed bath theory for charge-transfer processes in
29+
[1] Orbital-relaxed bath theory for charge-transfer processes in
3330
transition-metal complexes
3431
Minseok Oh, Jiseong Park, Byungjoo Kim, Hyeok Lim and Seunghoon Lee
3532
Phys. Chem. Chem. Phys. 2026
33+
[2] Multiconfiguration Pair-Density Functional Theory
34+
Giovanni Li Manni, Rebecca K. Carlson, Sijie Luo, Dongxia Ma,
35+
Jeppe Olsen, Donald G. Truhlar and Laura Gagliardi
36+
J. Chem. Theory Comput. 2014, 10, 3669-3680
3637
'''
3738

3839
import ctypes

‎pyscf/gbci/rdm.py‎

Lines changed: 2 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -14,24 +14,10 @@
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# See the License for the specific language governing permissions and
1515
# limitations under the License.
1616
#
17-
# Author: Jiseong Park <fark4308@snu.ac.kr>
18-
# Modified by: Minseok Oh <msjeff2001@snu.ac.kr>
17+
# Authors: Jiseong Park <fark4308@snu.ac.kr>
18+
# Minseok Oh <msjeff2001@snu.ac.kr>
1919
# Edited by: Seunghoon Lee <seunghoonlee@snu.ac.kr>
2020

21-
'''
22-
Grouped-Bath Configuration Interaction (GBCI)
23-
24-
References:
25-
[1] Spin-flip non-orthogonal configuration interaction: a variational and
26-
almost black-box method for describing strongly correlated molecules
27-
Nicholas J. Mayhall, Paul R. Horn, Eric J. Sundstrom and Martin Head-Gordon
28-
Phys. Chem. Chem. Phys. 2014, 16, 22694
29-
[2] Efficient grouped-bath ansatz for spin-flip non-orthogonal configuration
30-
interaction in transition-metal charge-transfer complexes
31-
Jiseong Park and Seunghoon Lee
32-
J. Chem. Theory Comput. 2025
33-
'''
34-
3521
import numpy
3622
import numpy as np
3723
from pyscf import lib

‎pyscf/gbci/xmsgbpdft.py‎

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Original file line numberDiff line numberDiff line change
@@ -25,14 +25,14 @@
2525
rotation used by the XMS-GBPDFT variant of multi-state GBPDFT.
2626
2727
References:
28-
[1] Multi-state pair-density functional theory
29-
J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi
30-
and D. G. Truhlar
31-
Faraday Discuss. 2020, 224, 348-372
32-
[2] Orbital-relaxed bath theory for charge-transfer processes in
28+
[1] Orbital-relaxed bath theory for charge-transfer processes in
3329
transition-metal complexes
3430
Minseok Oh, Jiseong Park, Byungjoo Kim, Hyeok Lim and Seunghoon Lee
3531
Phys. Chem. Chem. Phys. 2026
32+
[2] Multi-state pair-density functional theory
33+
J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi
34+
and D. G. Truhlar
35+
Faraday Discuss. 2020, 224, 348-372
3636
'''
3737

3838
import numpy as np

‎pyscf/lib/gbci/CMakeLists.txt‎

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@@ -7,7 +7,7 @@ set_target_properties (clib_gbpdft PROPERTIES
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LIBRARY_OUTPUT_DIRECTORY ${PROJECT_SOURCE_DIR}
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OUTPUT_NAME "gbpdft")
99

10-
add_library (clib_gbci SHARED GBCI_contract.c)
10+
add_library (clib_gbci SHARED gbci_contract.c)
1111
target_link_libraries (clib_gbci ${OPENMP_C_PROPERTIES})
1212
set_target_properties (clib_gbci PROPERTIES
1313
CLEAN_DIRECT_OUTPUT 1

pyscf/lib/gbci/GBCI_contract.c renamed to pyscf/lib/gbci/gbci_contract.c

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@@ -2,7 +2,7 @@
22
#include <stddef.h>
33

44

5-
void GBCIcontract_h_spin1(double *erieff, double *ci0, double *ci1,
5+
void gbci_contract_h_spin1(double *erieff, double *ci0, double *ci1,
66
int ncas, int nelecasa, int nelecasb,
77
int *conf_info_list, int na, uint64_t *stringsa, int nb, uint64_t *stringsb,
88
int num, int *t1a, int *t1a_nonzero, int t1a_nonzero_size,

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