From b7602a788311cb5523f1787ea23a4bedf9e7d211 Mon Sep 17 00:00:00 2001 From: Kohei Noda Date: Sat, 4 Jan 2025 14:20:23 +0900 Subject: [PATCH 1/7] gen_dcaspt2_restart: support for outputs from multiple CASPT2 calculations --- tools/gen_dcaspt2_restart | 92 ++++++++++++++++++++++++--------------- 1 file changed, 57 insertions(+), 35 deletions(-) diff --git a/tools/gen_dcaspt2_restart b/tools/gen_dcaspt2_restart index b61df7f2..d1e7cbe9 100755 --- a/tools/gen_dcaspt2_restart +++ b/tools/gen_dcaspt2_restart @@ -14,36 +14,57 @@ class SubSpaceInfo: self.sumc2 = inf -def read_input(input_file) -> ODict[str, SubSpaceInfo]: # ODict[subspace, SubSpaceInfo] +class Caspt2Info: + def __init__(self): + self.totsym = -1 + self.selectroot = -1 + self.subspace_energies: ODict[str, SubSpaceInfo] = OrderedDict() + - caspt2_energies: ODict[str, SubSpaceInfo] = {} +def read_input(input_file) -> list[Caspt2Info]: + + caspt2_energies: "list[Caspt2Info]" = [] + caspt2_energies.append(Caspt2Info()) # Add the first element with open(input_file, "r") as f: lines = f.readlines() + totsym_pattern = re.compile(r" totsym += +\d+") + selectroot_pattern = re.compile(r" selectroot += +\d+") # e2[a-h] +=.+a\.u\. (e.g. e2a = -1.73748326489E-09 a.u.) energy_pattern = re.compile(r" e2[a-h] +=.+a\.u\.") # sumc2,[a-h] +=.+ (e.g. sumc2,a = 0.9132513754E-04) sumc2_pattern = re.compile(r" sumc2,[a-h] +=.+") + total_energy_pattern = re.compile(r" Total energy is +.+a\.u\.") for line in lines: - if energy_pattern.match(line): + if totsym_pattern.match(line): + totsym = int(line.split("=")[1].strip()) + caspt2_energies[-1].totsym = totsym + elif selectroot_pattern.match(line): + selectroot = int(line.split("=")[1].strip()) + caspt2_energies[-1].selectroot = selectroot + elif energy_pattern.match(line): subspace = str(line.strip().split(" ")[0][-1]).upper() # e.g. e2a -> A subspace_energy = float(line.split("=")[1].split("a.u.")[0]) # e.g. -1.73748326489E-09 - if subspace not in caspt2_energies: - caspt2_energies[subspace] = SubSpaceInfo() - elif caspt2_energies[subspace].energy != inf: + if subspace not in caspt2_energies[-1].subspace_energies: + caspt2_energies[-1].subspace_energies[subspace] = SubSpaceInfo() + elif caspt2_energies[-1].subspace_energies[subspace].energy != inf: raise ValueError(f"Energy for subspace {subspace} already found") - caspt2_energies[subspace].energy = subspace_energy + caspt2_energies[-1].subspace_energies[subspace].energy = subspace_energy elif sumc2_pattern.match(line): subspace = str(line.strip().split(",")[1].split(" ")[0]).upper() # e.g. sumc2,a -> A sumc2 = float(line.strip().split("=")[1]) # e.g. 0.9132513754E-04 - if subspace not in caspt2_energies: - caspt2_energies[subspace] = SubSpaceInfo() - elif caspt2_energies[subspace].sumc2 != inf: + if subspace not in caspt2_energies[-1].subspace_energies: + caspt2_energies[-1].subspace_energies[subspace] = SubSpaceInfo() + elif caspt2_energies[-1].subspace_energies[subspace].sumc2 != inf: raise ValueError(f"Sumc2 for subspace {subspace} already found") - caspt2_energies[subspace].sumc2 = sumc2 + caspt2_energies[-1].subspace_energies[subspace].sumc2 = sumc2 + elif total_energy_pattern.match(line): + caspt2_energies.append(Caspt2Info()) # add next caspt2 info + if caspt2_energies[-1].totsym == -1 and caspt2_energies[-1].selectroot == -1: + caspt2_energies.pop() # Remove the last element if it is empty return caspt2_energies @@ -52,9 +73,7 @@ def next_subspace(subspace: str) -> str: def main(): - print("Generating a restart file for a CASPT2 calculation") user_dir = Path.cwd().resolve() - output_file = user_dir / "caspt2_restart" parser = argparse.ArgumentParser(description="Generate a restart file (caspt2_restart) for a CASPT2 calculation") parser.add_argument("input_file", help="The input file for the CASPT2 calculation") @@ -62,28 +81,31 @@ def main(): input_file = Path(args.input_file).expanduser().resolve() tmp_caspt2_energies = read_input(input_file) - tmp_caspt2_energies = OrderedDict(sorted(tmp_caspt2_energies.items(), key=lambda x: x[0])) # Sort by subspace ascending order alphabetically - - caspt2_energies = OrderedDict() - for subspace, info in tmp_caspt2_energies.items(): - if info.energy == inf or info.sumc2 == inf: - # Remove the current and following subspaces because the energy or/and sumc2 are missing - # it means that the subspace and the following calculations are not finished - break - caspt2_energies[subspace] = info - - if not caspt2_energies: - raise ValueError("No CASPT2 energies and sumc2 found in the input file") - - last_subspace = next(reversed(caspt2_energies)) - output_lines = [f"Next subspace: {next_subspace(last_subspace)}\n"] + [ - f"Subspace: {subspace} Sumc2: {info.sumc2} Energy: {info.energy}\n" for subspace, info in caspt2_energies.items() - ] - - with open(output_file, "w") as f: - f.writelines(output_lines) - for line in output_lines: - print(line, end="") + + for caspt2_info in tmp_caspt2_energies: + subspace_energies = OrderedDict() + if caspt2_info.totsym == -1 or caspt2_info.selectroot == -1: + print(f"totsym or selectroot not found in the input file, skipping. (totsym={caspt2_info.totsym}, selectroot={caspt2_info.selectroot})") + continue + caspt2_info.subspace_energies = OrderedDict(sorted(caspt2_info.subspace_energies.items(), key=lambda x: x[0])) # Sort by subspace ascending order alphabetically + for subspace, info in caspt2_info.subspace_energies.items(): + if info.energy == inf or info.sumc2 == inf: + # Remove the current and following subspaces because the energy or/and sumc2 are missing + # it means that the subspace and the following calculations are not finished + break + subspace_energies[subspace] = info + if len(subspace_energies) == 0: + continue # no need to generate a restart file if there are no subspace energies + last_subspace = next(reversed(subspace_energies)) + output_lines = [f"totsym: {caspt2_info.totsym}\n", f"selectroot: {caspt2_info.selectroot}\n", f"Next subspace: {next_subspace(last_subspace)}\n"] + [ + f"Subspace: {subspace} Sumc2: {info.sumc2} Energy: {info.energy}\n" for subspace, info in subspace_energies.items() + ] + output_file = user_dir / f"caspt2_restart_{caspt2_info.totsym}_{caspt2_info.selectroot}" + with open(output_file, "w") as f: + f.writelines(output_lines) + for line in output_lines: + print(line, end="") + print(f"Restart file saved as {output_file}\n") if __name__ == "__main__": From d85fa94a774ee4e262e7fcf6627f32d7e3b6d0c9 Mon Sep 17 00:00:00 2001 From: Kohei Noda Date: Sat, 4 Jan 2025 15:00:35 +0900 Subject: [PATCH 2/7] module_restart_file: support new restart file --- src/module_restart_file.f90 | 78 ++++++++++++++++++++++++++++++------- tools/dcaspt2_input | 6 +-- 2 files changed, 67 insertions(+), 17 deletions(-) diff --git a/src/module_restart_file.f90 b/src/module_restart_file.f90 index 3ba9f41d..92840b24 100644 --- a/src/module_restart_file.f90 +++ b/src/module_restart_file.f90 @@ -2,11 +2,12 @@ module dcaspt2_restart_file use module_error, only: stop_with_errorcode use module_file_manager, only: open_formatted_file, check_iostat - use module_global_variables, only: rank, enable_restart, sumc2, sumc2_subspace, e2all, e2_subspace, next_subspace + use module_global_variables, only: rank, enable_restart, sumc2, sumc2_subspace, e2all, e2_subspace, next_subspace, & + len_convert_int_to_chr, totsym, selectroot implicit none private - character(len=1) :: subspace_list(8) = (/'A', 'B', 'C', 'D', 'E', 'F', 'G', 'H'/) + character(len=1) :: subspace_list(9) = (/'A', 'B', 'C', 'D', 'E', 'F', 'G', 'H', 'I'/) ! I is not a valid subspace, but it is used to skip A-H subspace calc and print the final energy public :: is_skip_restart_file_subspace, get_subspace_idx, read_and_validate_restart_file contains @@ -43,6 +44,8 @@ function get_subspace_idx(subspace_char) get_subspace_idx = 7 case ('H') get_subspace_idx = 8 + case ('I') + get_subspace_idx = 9 ! I is not a valid subspace, but it is used to skip A-H subspace calc and print the final energy case default if (rank == 0) print *, "Invalid subspace (not A-H), no need to restart CASPT2 calculation" call stop_with_errorcode(1) @@ -53,26 +56,34 @@ subroutine read_and_validate_restart_file implicit none character(len=*), parameter :: key_subspace = "Subspace:", key_sumc2 = "Sumc2:", key_energy = "Energy:" - character(len=*), parameter :: restart_file = "caspt2_restart" + character(len=*), parameter :: restart_file_base = "caspt2_restart" + character(:), allocatable :: restart_file + character(len=len_convert_int_to_chr) :: chr_totsym, chr_root character(len=500) :: buf, buf_internal character(len=1) :: subspace real(kind=8) :: read_sumc2, read_energy - integer :: i, idx, file_unit, iostat, subspace_index + integer :: i, idx, file_unit, iostat, subspace_index, totsym_read, selectroot_read logical :: restart_file_exists, eof, valid_subspace = .false. + write (chr_totsym, *) totsym + write (chr_root, *) selectroot + restart_file = trim(adjustl(restart_file_base))//"_"//trim(adjustl(chr_totsym))//"_"//trim(adjustl(chr_root)) + print *, "Restart file: ", restart_file inquire (file=restart_file, exist=restart_file_exists) if (.not. restart_file_exists) call error_restart_file("caspt2_restart file does not exist") - call open_formatted_file(file_unit, "caspt2_restart", "old") - read (file_unit, '(A)', iostat=iostat) buf - call check_iostat(iostat, restart_file, eof) - idx = index(buf, ":") - if (idx == 0) call error_restart_file("Error reading next subspace info in caspt2_restart") - read (buf(idx + 1:), '(A)', iostat=iostat) buf_internal - if (iostat /= 0) call error_restart_file("Error reading next subspace info in caspt2_restart") - buf_internal = trim(adjustl(buf_internal)) - read (buf_internal, *) next_subspace - subspace_index = get_subspace_idx(next_subspace) + call open_formatted_file(file_unit, restart_file, "old") + call read_totsym(totsym_read) + if (totsym_read /= totsym) then + if (rank == 0) print '(2(A,I0,1x))', "totsym = ", totsym, ", restart file totsym = ", totsym_read + call error_restart_file("totsym in "//restart_file//" does not match with the input file") + end if + call read_selectroot(selectroot_read) + if (selectroot_read /= selectroot) then + if (rank == 0) print '(2(A,I0,1x))', "selectroot = ", selectroot, ", restart file selectroot = ", selectroot_read + call error_restart_file("selectroot in "//restart_file//" does not match with the input file") + end if + call read_next_subspace(subspace_index) do while (.true.) read (file_unit, '(A)', iostat=iostat) buf @@ -111,6 +122,45 @@ subroutine read_and_validate_restart_file end do contains + subroutine read_totsym(totsym_ret) + implicit none + integer, intent(out) :: totsym_ret + read (file_unit, '(A)', iostat=iostat) buf + call check_iostat(iostat, restart_file, eof) + idx = index(buf, ":") + if (idx == 0) call error_restart_file("Error reading totsym info in caspt2_restart") + read (buf(idx + 1:), '(A)', iostat=iostat) buf_internal + if (iostat /= 0) call error_restart_file("Error reading totsym info in caspt2_restart") + read (buf_internal, *) totsym_ret ! convert string to integer + end subroutine read_totsym + + subroutine read_selectroot(selectroot_ret) + implicit none + integer, intent(out) :: selectroot_ret + read (file_unit, '(A)', iostat=iostat) buf + call check_iostat(iostat, restart_file, eof) + idx = index(buf, ":") + if (idx == 0) call error_restart_file("Error reading selectroot info in caspt2_restart") + read (buf(idx + 1:), '(A)', iostat=iostat) buf_internal + if (iostat /= 0) call error_restart_file("Error reading selectroot info in caspt2_restart") + read (buf_internal, *) selectroot_ret ! convert string to integer + end subroutine read_selectroot + + subroutine read_next_subspace(subpsace_idx_ret) + implicit none + integer, intent(out) :: subpsace_idx_ret + read (file_unit, '(A)', iostat=iostat) buf + call check_iostat(iostat, restart_file, eof) + idx = index(buf, ":") + if (idx == 0) call error_restart_file("Error reading next subspace info in caspt2_restart") + read (buf(idx + 1:), '(A)', iostat=iostat) buf_internal + if (iostat /= 0) call error_restart_file("Error reading next subspace info in caspt2_restart") + + buf_internal = trim(adjustl(buf_internal)) + read (buf_internal, *) next_subspace + subpsace_idx_ret = get_subspace_idx(next_subspace) + end subroutine read_next_subspace + subroutine error_restart_file(error_message) character(len=*), intent(in) :: error_message if (rank == 0) print *, error_message diff --git a/tools/dcaspt2_input b/tools/dcaspt2_input index f9b5c6c4..642665f8 100755 --- a/tools/dcaspt2_input +++ b/tools/dcaspt2_input @@ -197,9 +197,9 @@ def copy_essential_files_to_scratch_dir(args: "argparse.Namespace", input_file_p if input_file_dir != scratch_dir: scratch_input_file_path = scratch_dir / "active.inp" # The name of input file is fixed to active.inp in the scratch directory. scratch_input_file_path.symlink_to(input_file_path) - restart_file = input_file_dir / "caspt2_restart" - if restart_file.exists(): - scratch_restart_file_path = scratch_dir / "caspt2_restart" + restart_files = input_file_dir / "caspt2_restart*" + for restart_file in glob.glob(str(restart_files)): + scratch_restart_file_path = scratch_dir / Path(restart_file).name scratch_restart_file_path.symlink_to(restart_file) if integrals_dir != scratch_dir: # Create a symbolic link to the 1-2 integrals file From 33cba765de7fb32ca2e297957f02a04b0846dc0d Mon Sep 17 00:00:00 2001 From: Kohei Noda Date: Sat, 4 Jan 2025 15:01:46 +0900 Subject: [PATCH 3/7] test: support new restart file --- test/dev/.gitignore | 2 +- .../{caspt2_restart => caspt2_restart_33_1} | 2 ++ .../expected_test_pass_full_subspaces | 2 ++ .../expected_test_pass_in_the_middle_subspace_broken | 2 ++ .../expected_test_pass_subspace_a_and_b | 2 ++ .../gen_dcapst2_restart/test_gen_dcaspt2_restart.py | 10 +++++----- .../{test_fail.in => test_no_output.in} | 0 7 files changed, 14 insertions(+), 6 deletions(-) rename test/dev/restart_file_c32_co_dev/{caspt2_restart => caspt2_restart_33_1} (89%) rename test/unit_test/gen_dcapst2_restart/{test_fail.in => test_no_output.in} (100%) diff --git a/test/dev/.gitignore b/test/dev/.gitignore index 68f2e945..9fe093b9 100644 --- a/test/dev/.gitignore +++ b/test/dev/.gitignore @@ -10,4 +10,4 @@ !**/reference*out !**/reference.DFPCMO* !**/test*py -!**/caspt2_restart +!**/caspt2_restart* diff --git a/test/dev/restart_file_c32_co_dev/caspt2_restart b/test/dev/restart_file_c32_co_dev/caspt2_restart_33_1 similarity index 89% rename from test/dev/restart_file_c32_co_dev/caspt2_restart rename to test/dev/restart_file_c32_co_dev/caspt2_restart_33_1 index 1e7b1c3b..01f3a5f8 100644 --- a/test/dev/restart_file_c32_co_dev/caspt2_restart +++ b/test/dev/restart_file_c32_co_dev/caspt2_restart_33_1 @@ -1,3 +1,5 @@ +totsym: 33 +selectroot: 1 Next subspace: D Subspace: A Sumc2: 0.000221008073109341 Energy: -0.000417201652514757 Subspace: B Sumc2: 0.00379829088564885 Energy: -0.00719587322489538 diff --git a/test/unit_test/gen_dcapst2_restart/expected_test_pass_full_subspaces b/test/unit_test/gen_dcapst2_restart/expected_test_pass_full_subspaces index 6527641a..e56b4236 100644 --- a/test/unit_test/gen_dcapst2_restart/expected_test_pass_full_subspaces +++ b/test/unit_test/gen_dcapst2_restart/expected_test_pass_full_subspaces @@ -1,3 +1,5 @@ +totsym: 33 +selectroot: 1 Next subspace: I Subspace: A Sumc2: 9.13251375430076e-05 Energy: -0.000245589275314971 Subspace: B Sumc2: 0.000985786712314481 Energy: -0.00193888117085749 diff --git a/test/unit_test/gen_dcapst2_restart/expected_test_pass_in_the_middle_subspace_broken b/test/unit_test/gen_dcapst2_restart/expected_test_pass_in_the_middle_subspace_broken index 810f2843..bbbbe7e1 100644 --- a/test/unit_test/gen_dcapst2_restart/expected_test_pass_in_the_middle_subspace_broken +++ b/test/unit_test/gen_dcapst2_restart/expected_test_pass_in_the_middle_subspace_broken @@ -1,3 +1,5 @@ +totsym: 3 +selectroot: 1 Next subspace: G Subspace: A Sumc2: 0.000290176077845299 Energy: -0.000674686208214684 Subspace: B Sumc2: 0.000338022991004886 Energy: -0.000828681042777347 diff --git a/test/unit_test/gen_dcapst2_restart/expected_test_pass_subspace_a_and_b b/test/unit_test/gen_dcapst2_restart/expected_test_pass_subspace_a_and_b index c5993e34..fe1675dc 100644 --- a/test/unit_test/gen_dcapst2_restart/expected_test_pass_subspace_a_and_b +++ b/test/unit_test/gen_dcapst2_restart/expected_test_pass_subspace_a_and_b @@ -1,3 +1,5 @@ +totsym: 2 +selectroot: 1 Next subspace: C Subspace: A Sumc2: 0.000599100631118297 Energy: -0.00146013144438255 Subspace: B Sumc2: 0.000473007520468982 Energy: -0.00121734629020479 diff --git a/test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py b/test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py index eb31f6ca..881a0fac 100644 --- a/test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py +++ b/test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py @@ -15,7 +15,7 @@ def test_pass_subspace_a_and_b(env_setup_gen_restart_file) -> None: subprocess.run(command.split(), check=True) string_ref = get_split_string_list_from_output_file(expected_path) - string_result = get_split_string_list_from_output_file("caspt2_restart") + string_result = get_split_string_list_from_output_file("caspt2_restart_2_1") for ref, result in zip(string_ref, string_result): assert ref == result @@ -29,7 +29,7 @@ def test_pass_full_subspaces(env_setup_gen_restart_file) -> None: subprocess.run(command.split(), check=True) string_ref = get_split_string_list_from_output_file(expected_path) - string_result = get_split_string_list_from_output_file("caspt2_restart") + string_result = get_split_string_list_from_output_file("caspt2_restart_33_1") for ref, result in zip(string_ref, string_result): assert ref == result @@ -43,19 +43,19 @@ def test_pass_in_the_middle_subspace_broken(env_setup_gen_restart_file) -> None: subprocess.run(command.split(), check=True) string_ref = get_split_string_list_from_output_file(expected_path) - string_result = get_split_string_list_from_output_file("caspt2_restart") + string_result = get_split_string_list_from_output_file("caspt2_restart_3_1") for ref, result in zip(string_ref, string_result): assert ref == result @pytest.mark.dev -def test_fail(env_setup_gen_restart_file) -> None: +def test_no_output(env_setup_gen_restart_file) -> None: (gen_restart_path, test_path, input_path, expected_path) = env_setup_gen_restart_file os.chdir(test_path) command = f"{gen_restart_path} {input_path}" p = subprocess.run(command.split(), capture_output=True) - assert p.returncode != 0 and "ValueError" in p.stderr.decode("utf-8") + assert p.returncode == 0 and p.stdout.decode("utf-8") == "" and p.stderr.decode("utf-8") == "" @pytest.mark.dev diff --git a/test/unit_test/gen_dcapst2_restart/test_fail.in b/test/unit_test/gen_dcapst2_restart/test_no_output.in similarity index 100% rename from test/unit_test/gen_dcapst2_restart/test_fail.in rename to test/unit_test/gen_dcapst2_restart/test_no_output.in From 3ef81aebfb6c0f7d79bad63fa06d564c249804fa Mon Sep 17 00:00:00 2001 From: Kohei Noda Date: Sat, 4 Jan 2025 15:57:54 +0900 Subject: [PATCH 4/7] r4dcaspt2: fix output when skipping G subspace --- src/r4dcaspt2_tra.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/r4dcaspt2_tra.f90 b/src/r4dcaspt2_tra.f90 index 3575e728..5b65eae9 100644 --- a/src/r4dcaspt2_tra.f90 +++ b/src/r4dcaspt2_tra.f90 @@ -379,8 +379,8 @@ subroutine r4dcaspt2_tra ! DO CASPT2 CALC WITH MO TRANSFORMATION else if (is_skip_restart_file_subspace("G")) then if (rank == 0) then print *, "Skip the calculation of G subspace 2nd order energy because of the caspt2_restart file." - print '("e2e = ",E25.15," a.u.")', e2_subspace(cur_subspace_idx) - print '("sumc2,e = ",E25.15)', sumc2_subspace(cur_subspace_idx) + print '("e2g = ",E25.15," a.u.")', e2_subspace(cur_subspace_idx) + print '("sumc2,g = ",E25.15)', sumc2_subspace(cur_subspace_idx) end if else if (rank == 0) print '(64A)', '----------------------------------------------------------------' From 37a19204c7873786bba3b1f708164b9e07ef6141 Mon Sep 17 00:00:00 2001 From: Kohei Noda Date: Sat, 4 Jan 2025 15:59:12 +0900 Subject: [PATCH 5/7] gen_dcaspt2_restart: fix regex --- tools/gen_dcaspt2_restart | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/tools/gen_dcaspt2_restart b/tools/gen_dcaspt2_restart index d1e7cbe9..aaa447cb 100755 --- a/tools/gen_dcaspt2_restart +++ b/tools/gen_dcaspt2_restart @@ -29,13 +29,13 @@ def read_input(input_file) -> list[Caspt2Info]: with open(input_file, "r") as f: lines = f.readlines() - totsym_pattern = re.compile(r" totsym += +\d+") - selectroot_pattern = re.compile(r" selectroot += +\d+") + totsym_pattern = re.compile(r" *totsym += +\d+") + selectroot_pattern = re.compile(r" *selectroot += +\d+") # e2[a-h] +=.+a\.u\. (e.g. e2a = -1.73748326489E-09 a.u.) - energy_pattern = re.compile(r" e2[a-h] +=.+a\.u\.") + energy_pattern = re.compile(r" *e2[a-h] +=.+a\.u\.") # sumc2,[a-h] +=.+ (e.g. sumc2,a = 0.9132513754E-04) - sumc2_pattern = re.compile(r" sumc2,[a-h] +=.+") - total_energy_pattern = re.compile(r" Total energy is +.+a\.u\.") + sumc2_pattern = re.compile(r" *sumc2,[a-h] +=.+") + total_energy_pattern = re.compile(r" *Total energy is +.+a\.u\.") for line in lines: if totsym_pattern.match(line): From 46a06670ff99313b8cc6dd07c0e1f30d6c01ef36 Mon Sep 17 00:00:00 2001 From: Kohei Noda Date: Sat, 4 Jan 2025 15:59:33 +0900 Subject: [PATCH 6/7] gen_dcaspt2_restart test: add multi cirtoos test --- .../expected_test_pass_multi_ciroots_2_1 | 11 + .../expected_test_pass_multi_ciroots_2_2 | 9 + .../test_gen_dcaspt2_restart.py | 20 + .../test_pass_multi_ciroots.in | 4544 +++++++++++++++++ 4 files changed, 4584 insertions(+) create mode 100644 test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_1 create mode 100644 test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_2 create mode 100644 test/unit_test/gen_dcapst2_restart/test_pass_multi_ciroots.in diff --git a/test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_1 b/test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_1 new file mode 100644 index 00000000..72d39d2d --- /dev/null +++ b/test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_1 @@ -0,0 +1,11 @@ +totsym: 2 +selectroot: 1 +Next subspace: I +Subspace: A Sumc2: 1.18745492650451e-08 Energy: -1.8341565541328e-08 +Subspace: B Sumc2: 9.73101597556623e-05 Energy: -0.000252379102333566 +Subspace: C Sumc2: 3.89922224486996e-05 Energy: -0.000136569356566604 +Subspace: D Sumc2: 0.000681765498284919 Energy: -0.0024092126529112 +Subspace: E Sumc2: 0.00133896840395821 Energy: -0.00513415984298757 +Subspace: F Sumc2: 0.00208341219392722 Energy: -0.00929205851761709 +Subspace: G Sumc2: 0.00761383970080123 Energy: -0.0375547863590626 +Subspace: H Sumc2: 0.0110952001597402 Energy: -0.0724952047733335 diff --git a/test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_2 b/test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_2 new file mode 100644 index 00000000..8410174f --- /dev/null +++ b/test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_2 @@ -0,0 +1,9 @@ +totsym: 2 +selectroot: 2 +Next subspace: G +Subspace: A Sumc2: 0.00114749747320073 Energy: -0.0018245789474798 +Subspace: B Sumc2: 5.6989371416954e-10 Energy: -1.09141354947307e-09 +Subspace: C Sumc2: 0.0160604167447912 Energy: -0.0203356728115594 +Subspace: D Sumc2: 0.0286587956131426 Energy: -0.0458180570006012 +Subspace: E Sumc2: 0.0054397827608431 Energy: -0.0169001778170485 +Subspace: F Sumc2: 0.000898046678792155 Energy: -0.0019259253958069 diff --git a/test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py b/test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py index 881a0fac..8a26b678 100644 --- a/test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py +++ b/test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py @@ -49,6 +49,26 @@ def test_pass_in_the_middle_subspace_broken(env_setup_gen_restart_file) -> None: assert ref == result +@pytest.mark.dev +def test_pass_multi_ciroots(env_setup_gen_restart_file) -> None: + (gen_restart_path, test_path, input_path, expected_path) = env_setup_gen_restart_file + os.chdir(test_path) + print(f"input_path: {input_path}") + command = f"{gen_restart_path} {input_path}" + subprocess.run(command.split(), check=True) + + for trailing_file_str in ["_2_1", "_2_2"]: + string_ref = get_split_string_list_from_output_file(f"{expected_path}{trailing_file_str}") + string_result = get_split_string_list_from_output_file(f"caspt2_restart{trailing_file_str}") + + for ref, result in zip(string_ref, string_result): + assert ref == result + # string_ref = get_split_string_list_from_output_file(expected_path) + # string_result = get_split_string_list_from_output_file("caspt2_restart_4_1") + + # for ref, result in zip(string_ref, string_result): + # assert ref == result + @pytest.mark.dev def test_no_output(env_setup_gen_restart_file) -> None: (gen_restart_path, test_path, input_path, expected_path) = env_setup_gen_restart_file diff --git a/test/unit_test/gen_dcapst2_restart/test_pass_multi_ciroots.in b/test/unit_test/gen_dcapst2_restart/test_pass_multi_ciroots.in new file mode 100644 index 00000000..ece5b60c --- /dev/null +++ b/test/unit_test/gen_dcapst2_restart/test_pass_multi_ciroots.in @@ -0,0 +1,4544 @@ +initialization of mpi, rank : 0 nprocs : 4 + +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ ____ _____ _ _ _____ _____ _____ ____ _____ ___ ____ @ +@ | _ \| ____| | / \|_ _|_ _\ \ / /_ _/ ___|_ _|_ _/ ___| @ +@ | |_) | _| | | / _ \ | | | | \ \ / / | |\___ \ | | | | | @ +@ | _ <| |___| |___ / ___ \| | | | \ V / | | ___) || | | | |___ @ +@ |_|_\_\_____|_____/_/___\_\_|_|___|_ \_/ |___|____/ |_| |___\____| @ +@ / ___| / \ / ___|| _ \_ _|___ \ @ +@ | | / _ \ \___ \| |_) || | __) | @ +@ | |___ / ___ \ ___) | __/ | | / __/ @ +@ \____/_/ \_\____/|_| |_| |_____| @ +@ @ +@ Developped by Kohei Noda, Yasuto Masuda, Sumika Iwamuro, Minori Abe @ +@ Hiroshima University & Tokyo Metropolitan Univeristy @ +@ https://github.com/RQC-HU/dirac_caspt2 @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ @ +@ MMMN, .MMp @ +@ .# ?YMa, dM\Tb @ +@ .F ,MMm, dM# .W, @ +@ (F TMMp JMMt 7, @ +@ J] 4MMp .dMM@ M[ @ +@ M\ ?MMh. .(MMMF -N. @ +@ .M qMMMN+.............(+gMMMMM@^ (((() MN @ +@ (F .MT"^ _~?77?!~~???77"^ ``,! JM! @ +@ M] TN, @ +@ .M} VMp @ +@ MM .gMMMNJ. ..MMMMMa, UM2 @ +@ JP .MMMMMMMMMN, .M^MMMMN,TN, UMp @ +@ Jb M@.MMMMMM)?Mh .M^ MMMMMM] ?h MMb @ +@ .M^ .Hp 4MMMM! .Mb .M (MMMM) ..9] ...(MMNCASPT2 @ +@ .Mh.(J., TMNMMMMNM"^ 7` TWgJuMMNg&M" .d"""777MM!~??` @ +@ ..gMMMM"^ .^ ?^ ^^? q@] @ +@ .MM#"` MF ^^^ ...... ^^^ -b @ +@ , " HN{ WMMMM\ ..&,. MNMNH96jM@ @ +@ .Mh, . /M@^ // _7^WMMMMNg,. @ +@ dMugNMMMMMM9 .% M: ..M` J@ 74, @ +@ ..MMM& .. TMa....M9WNmQggN#^? jQNgg+..MF @ +@ .M@^ .dMMo..gd ^` ` ?jM RASPT2. @ +@ dF ~jMM#1. .N, .N= ` ..g# .7 @ +@ .MMTTMMNm,. -MMMWyM9- ..+MMMT=) dMM mi @ +@ .dMF 7?W""9g..., ...J"=`y"D` FFM @ +@ .MMF ^ """""""" ^ KK. @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ @ +@ This program is intended to be used after HF and MO transformation @ +@ calculations uisng the DIRAC software. @ +@ https://www.diracprogram.org/doku.php?id=start @ +@ @ +@ You can use, redistribute and/or modify this program under the terms @ +@ of the GNU Lesser General Public License version 2.1 as published @ +@ by the Free Software Foundation. @ +@ @ +@ Please cite the following paper when you publish the data obtained @ +@ using this program. @ +@ 1. Masuda Y, Noda K, Iwamuro S, Nakatani N, Hada M, Abe M. @ +@ Relativistic CASPT2/RASPT2 Program along with DIRAC software. @ +@ ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-t9x0l @ +@ This content is a preprint and has not been peer-reviewed. @ +@ @ +@ We do not take any responsibility for the results produced @ +@ by this program. @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + + + Input file: + ```inp + .ninact + 8 + .nact + 4 + .nsec + 42 + .nelec + 2 + .caspt2_ciroots + 2 1 2 + .eshift + 0.0 + .diracver + 22 + .subprograms + CASCI + CASPT2 + .end + ``` + + filename = MRCONEE + + Reading MRCONEE (1-e integrals) + filename = MRCONEE + filename = MRCONEE + DIRAC seems to be compiled with 64-bit integer. + Information from MRCONEE + NMO, BREIT, ECORE + filename = MRCONEE + 54 F 25.8634067154006 + NSYMRP, (REPN(IRP),IRP=1,NSYMRP) + 2 1A 2A + NSYMRPA, (REPNA(IRP),IRP=1,NSYMRPA*2) + 1 A a + MULTB + 2 1 + 1 2 + +---------------------------------------------------------------- + energy-order Dirac orbtal energy irrep irrep + index index (a.u.) index string +---------------------------------------------------------------- + inactive 1 1 -0.1100682004E+02 1 A + inactive 2 28 -0.1100682004E+02 1 A + inactive 3 2 -0.1191936185E+01 1 A + inactive 4 29 -0.1191936185E+01 1 A + inactive 5 3 -0.7234750572E+00 1 A + inactive 6 30 -0.7234750572E+00 1 A + inactive 7 4 -0.7203933063E+00 1 A + inactive 8 31 -0.7203933063E+00 1 A + active 9 5 -0.7173558079E+00 1 A + active 10 32 -0.7173558079E+00 1 A + active 11 6 0.3046855456E+00 1 A + active 12 33 0.3046855456E+00 1 A + secondary 13 7 0.4186752325E+00 1 A + secondary 14 34 0.4186752325E+00 1 A + secondary 15 8 0.4195384658E+00 1 A + secondary 16 35 0.4195384658E+00 1 A + secondary 17 9 0.4203929727E+00 1 A + secondary 18 36 0.4203929727E+00 1 A + secondary 19 10 0.8120615863E+00 1 A + secondary 20 37 0.8120615863E+00 1 A + secondary 21 11 0.8133938274E+00 1 A + secondary 22 38 0.8133938274E+00 1 A + secondary 23 12 0.8147261074E+00 1 A + secondary 24 39 0.8147261074E+00 1 A + secondary 25 13 0.1390065531E+01 1 A + secondary 26 40 0.1390065531E+01 1 A + secondary 27 14 0.1587227266E+01 1 A + secondary 28 41 0.1587227266E+01 1 A + secondary 29 15 0.1588760069E+01 1 A + secondary 30 42 0.1588760069E+01 1 A + secondary 31 16 0.1590250901E+01 1 A + secondary 32 43 0.1590250901E+01 1 A + secondary 33 17 0.2285562490E+01 1 A + secondary 34 44 0.2285562490E+01 1 A + secondary 35 18 0.4460186159E+01 1 A + secondary 36 45 0.4460186159E+01 1 A + secondary 37 19 0.4467991045E+01 1 A + secondary 38 46 0.4467991045E+01 1 A + secondary 39 20 0.4475979108E+01 1 A + secondary 40 47 0.4475979108E+01 1 A + secondary 41 21 0.5918148553E+01 1 A + secondary 42 48 0.5918148553E+01 1 A + secondary 43 22 0.6041941561E+01 1 A + secondary 44 49 0.6041941561E+01 1 A + secondary 45 23 0.6050361094E+01 1 A + secondary 46 50 0.6050361094E+01 1 A + secondary 47 24 0.6059358126E+01 1 A + secondary 48 51 0.6059358126E+01 1 A + secondary 49 25 0.7586417059E+01 1 A + secondary 50 52 0.7586417059E+01 1 A + secondary 51 26 0.2374963020E+02 1 A + secondary 52 53 0.2374963020E+02 1 A + secondary 53 27 0.1070653371E+03 1 A + secondary 54 54 0.1070653371E+03 1 A + + MDCINT realonly = F + +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ ____ _____ _ _ _____ _____ _____ ____ _____ ___ ____ @ +@ | _ \| ____| | / \|_ _|_ _\ \ / /_ _/ ___|_ _|_ _/ ___| @ +@ | |_) | _| | | / _ \ | | | | \ \ / / | |\___ \ | | | | | @ +@ | _ <| |___| |___ / ___ \| | | | \ V / | | ___) || | | | |___ @ +@ |_|_\_\_____|_____/_/___\_\_|_|___|_ \_/ |___|____/ |_| |___\____| @ +@ ____ _ ____ ____ ___ @ +@ / ___| / \ / ___| / ___|_ _| @ +@ | | / _ \ \___ \| | | | @ +@ | |___ / ___ \ ___) | |___ | | @ +@ \____/_/ \_\____/ \____|___| @ +@ @ +@ Developped by Kohei Noda, Yasuto Masuda, Sumika Iwamuro, Minori Abe @ +@ Hiroshima University & Tokyo Metropolitan Univeristy @ +@ https://github.com/RQC-HU/dirac_caspt2 @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ @ +@ MMMN, .MMp @ +@ .# ?YMa, dM\Tb @ +@ .F ,MMm, dM# .W, @ +@ (F TMMp JMMt 7, @ +@ J] 4MMp .dMM@ M[ @ +@ M\ ?MMh. .(MMMF -N. @ +@ .M qMMMN+.............(+gMMMMM@^ (((() MN @ +@ (F .MT"^ _~?77?!~~???77"^ ``,! JM! @ +@ M] TN, @ +@ .M} VMp @ +@ MM .gMMMNJ. ..MMMMMa, UM2 @ +@ JP .MMMMMMMMMN, .M^MMMMN,TN, UMp @ +@ Jb M@.MMMMMM)?Mh .M^ MMMMMM] ?h MMb @ +@ .M^ .Hp 4MMMM! .Mb .M (MMMM) ..9] ...(MMNCASPT2 @ +@ .Mh.(J., TMNMMMMNM"^ 7` TWgJuMMNg&M" .d"""777MM!~??` @ +@ ..gMMMM"^ .^ ?^ ^^? q@] @ +@ .MM#"` MF ^^^ ...... ^^^ -b @ +@ , " HN{ WMMMM\ ..&,. MNMNH96jM@ @ +@ .Mh, . /M@^ // _7^WMMMMNg,. @ +@ dMugNMMMMMM9 .% M: ..M` J@ 74, @ +@ ..MMM& .. TMa....M9WNmQggN#^? jQNgg+..MF @ +@ .M@^ .dMMo..gd ^` ` ?jM RASPT2. @ +@ dF ~jMM#1. .N, .N= ` ..g# .7 @ +@ .MMTTMMNm,. -MMMWyM9- ..+MMMT=) dMM mi @ +@ .dMF 7?W""9g..., ...J"=`y"D` FFM @ +@ .MMF ^ """""""" ^ KK. @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ @ +@ This program is intended to be used after HF and MO transformation @ +@ calculations uisng the DIRAC software. @ +@ https://www.diracprogram.org/doku.php?id=start @ +@ @ +@ You can use, redistribute and/or modify this program under the terms @ +@ of the GNU Lesser General Public License version 2.1 as published @ +@ by the Free Software Foundation. @ +@ @ +@ Please cite the following paper when you publish the data obtained @ +@ using this program. @ +@ 1. Masuda Y, Noda K, Iwamuro S, Nakatani N, Hada M, Abe M. @ +@ Relativistic CASPT2/RASPT2 Program along with DIRAC software. @ +@ ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-t9x0l @ +@ This content is a preprint and has not been peer-reviewed. @ +@ @ +@ We do not take any responsibility for the results produced @ +@ by this program. @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + + + ENTER RELATIVISTIC CASCI PROGRAM + +Master rank allocated memory size: 0.00 bytes +Present time is +YEAR = 2025 MONTH = 1 DATE = 4 +HOUR = 15 MIN = 44 SEC = 54.065 + ninact = 8 + nact = 4 + nsec = 42 + nelec = 2 + nroot = 10 + selectroot = 1 + totsym = 2 + eshift = 0.0000000000E+00 + diracver = 22 + scheme = 6 + ras1_max_hole = 0 + ras3_max_elec = 0 + minholeras1 = 0 + debugprint = F + +computational time = 0 day 0 h 0 min 0.000 sec + Start create_newmdcint + End create_newmdcint +computational time = 0 day 0 h 0 min 0.427 sec + Enter readint2_casci +Master rank allocated memory size: 8.16 MB + end Read mdcint normal + End MPI_Allreduce inttwr, inttwi, int2r_f1, int2i_f1, int2r_f2, int2i_f2 + nmo = 54 +Master rank allocated memory size: 8.07 MB + + ******************************* + + IREP IS a + + ******************************* + + Number of candidates for configuration of CASCI = 6 + total symmetry of CASCI configuration = 2 + Number of CASCI configuration = 6 + WARNING: ndet < nroot +Cannot print 10th RASCI/CASCI energy +because the number of CASCI configuration is 6 and it is less than 10 + Therefore, replace nroot with the number of CASCI configuration. + new nroot = 6 + Cas mat enter + end casmat_complex + Start mat diagonalization + ndet before diagonalization 6 + End mat diagonalization +computational time = 0 day 0 h 0 min 0.003 sec +CASCI ENERGY FOR 2 STATE +CASCI Total Energy ROOT1 -37.46039781353657360796 a.u. +CASCI Total Energy ROOT2 -36.76477536407109880656 a.u. +CASCI Total Energy ROOT3 -36.76476611397701788064 a.u. +CASCI Total Energy ROOT4 -36.76473618441329449524 a.u. +CASCI Total Energy ROOT5 -36.74434730991957565038 a.u. +CASCI Total Energy ROOT6 -35.73875359635214010723 a.u. +Root = 1 + T T F F + 1 -0.9999823E+00 0.3260674E-17 Weights 0.9999646E+00 +Root = 2 + T F T F + 2 0.2481415E+00 -0.4453285E+00 Weights 0.2598917E+00 + F T T F + 3 -0.4680947E-03 -0.4900083E+00 Weights 0.2401083E+00 + T F F T + 4 0.4660195E-03 -0.4900083E+00 Weights 0.2401083E+00 + F T F T + 5 0.2481434E+00 0.4453274E+00 Weights 0.2598917E+00 +Root = 3 + T F T F + 2 0.6169223E+00 0.3451246E+00 Weights 0.4997040E+00 + F T F T + 5 0.6169223E+00 -0.3451246E+00 Weights 0.4997040E+00 +Root = 4 + T F T F + 2 0.2399878E+00 -0.4272175E+00 Weights 0.2401089E+00 + F T T F + 3 -0.8580370E-03 0.5097944E+00 Weights 0.2598911E+00 + T F F T + 4 0.8580382E-03 0.5097944E+00 Weights 0.2598911E+00 + F T F T + 5 0.2399878E+00 0.4272175E+00 Weights 0.2401089E+00 +Root = 5 + F T T F + 3 0.7068979E+00 0.2652632E-03 Weights 0.4997047E+00 + T F F T + 4 -0.7068979E+00 0.2652632E-03 Weights 0.4997047E+00 +Root = 6 + F F T T + 6 0.9999823E+00 0.0000000E+00 Weights 0.9999646E+00 + enter e0test + core energy = 25.8634067154006 + energyHF(1) (-97.9274853330861,0.000000000000000E+000) + energyHF(2) (34.6037416909788,0.000000000000000E+000) + energyHF = (-37.4603369267068,0.000000000000000E+000) + energyHF(MRCONEE) = -37.4603369255855 + energyHF(MRCONEE) - energyHF = (1.121250647884153E-009,0.000000000000000E+000) + ------------------------------------------------------------------------- + NOTE: + If DIRAC HF calculation was calculated with closed shell orbitals, + the energyHF obtained from MRCONEE should be + approximately the same as the energyHF. + But if DIRAC HF calculation was calculated with open shell orbitals, + the two energies may be different because DIRAC calculates the HF energy + by AOC-HF method as default. + ------------------------------------------------------------------------- +selectroot 1 + energy 1 = (-84.3712551123307,0.000000000000000E+000) + energy 2 = (23.1753313979399,0.000000000000000E+000) + energy 3 = (-2.82084564055838,0.000000000000000E+000) + energy 4 = (0.692964826011923,1.673677916234976E-018) + t-energy(1-4) (-63.3238045289372,1.673677916234976E-018) + t-energy -63.3238045289372 + C the error (3.552713678800501E-014,-1.673677916234976E-018) +Master rank allocated memory size: 8.07 MB +Master rank allocated memory size: 0.00 bytes +computational time = 0 day 0 h 0 min 0.688 sec + End r4dcasci part + +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ ____ _____ _ _ _____ _____ _____ ____ _____ ___ ____ @ +@ | _ \| ____| | / \|_ _|_ _\ \ / /_ _/ ___|_ _|_ _/ ___| @ +@ | |_) | _| | | / _ \ | | | | \ \ / / | |\___ \ | | | | | @ +@ | _ <| |___| |___ / ___ \| | | | \ V / | | ___) || | | | |___ @ +@ |_|_\_\_____|_____/_/___\_\_|_|___|_ \_/ |___|____/ |_| |___\____| @ +@ / ___| / \ / ___|| _ \_ _|___ \ @ +@ | | / _ \ \___ \| |_) || | __) | @ +@ | |___ / ___ \ ___) | __/ | | / __/ @ +@ \____/_/ \_\____/|_| |_| |_____| @ +@ @ +@ Developped by Kohei Noda, Yasuto Masuda, Sumika Iwamuro, Minori Abe @ +@ Hiroshima University & Tokyo Metropolitan Univeristy @ +@ https://github.com/RQC-HU/dirac_caspt2 @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ @ +@ MMMN, .MMp @ +@ .# ?YMa, dM\Tb @ +@ .F ,MMm, dM# .W, @ +@ (F TMMp JMMt 7, @ +@ J] 4MMp .dMM@ M[ @ +@ M\ ?MMh. .(MMMF -N. @ +@ .M qMMMN+.............(+gMMMMM@^ (((() MN @ +@ (F .MT"^ _~?77?!~~???77"^ ``,! JM! @ +@ M] TN, @ +@ .M} VMp @ +@ MM .gMMMNJ. ..MMMMMa, UM2 @ +@ JP .MMMMMMMMMN, .M^MMMMN,TN, UMp @ +@ Jb M@.MMMMMM)?Mh .M^ MMMMMM] ?h MMb @ +@ .M^ .Hp 4MMMM! .Mb .M (MMMM) ..9] ...(MMNCASPT2 @ +@ .Mh.(J., TMNMMMMNM"^ 7` TWgJuMMNg&M" .d"""777MM!~??` @ +@ ..gMMMM"^ .^ ?^ ^^? q@] @ +@ .MM#"` MF ^^^ ...... ^^^ -b @ +@ , " HN{ WMMMM\ ..&,. MNMNH96jM@ @ +@ .Mh, . /M@^ // _7^WMMMMNg,. @ +@ dMugNMMMMMM9 .% M: ..M` J@ 74, @ +@ ..MMM& .. TMa....M9WNmQggN#^? jQNgg+..MF @ +@ .M@^ .dMMo..gd ^` ` ?jM RASPT2. @ +@ dF ~jMM#1. .N, .N= ` ..g# .7 @ +@ .MMTTMMNm,. -MMMWyM9- ..+MMMT=) dMM mi @ +@ .dMF 7?W""9g..., ...J"=`y"D` FFM @ +@ .MMF ^ """""""" ^ KK. @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ @ +@ This program is intended to be used after HF and MO transformation @ +@ calculations uisng the DIRAC software. @ +@ https://www.diracprogram.org/doku.php?id=start @ +@ @ +@ You can use, redistribute and/or modify this program under the terms @ +@ of the GNU Lesser General Public License version 2.1 as published @ +@ by the Free Software Foundation. @ +@ @ +@ Please cite the following paper when you publish the data obtained @ +@ using this program. @ +@ 1. Masuda Y, Noda K, Iwamuro S, Nakatani N, Hada M, Abe M. @ +@ Relativistic CASPT2/RASPT2 Program along with DIRAC software. @ +@ ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-t9x0l @ +@ This content is a preprint and has not been peer-reviewed. @ +@ @ +@ We do not take any responsibility for the results produced @ +@ by this program. @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + + + START RELATIVISIC CASPT2 PROGRAM + +Master rank allocated memory size: 0.00 bytes +Present time is +YEAR = 2025 MONTH = 1 DATE = 4 +HOUR = 15 MIN = 44 SEC = 54.753 + ninact = 8 + nact = 4 + nsec = 42 + nelec = 2 + nroot = 6 + selectroot = 1 + totsym = 2 + eshift = 0.0000000000E+00 + diracver = 22 + scheme = 6 + ras1_max_hole = 0 + ras3_max_elec = 0 + minholeras1 = 0 + debugprint = F + + Reading MDCINT (2-e integrals) +Master rank allocated memory size: 0.00 bytes + nmo = 54 + Enter readint2_casci +Master rank allocated memory size: 8.16 MB + end Read mdcint normal + End MPI_Allreduce inttwr, inttwi, int2r_f1, int2i_f1, int2r_f2, int2i_f2 + + FOR TEST, FOCK MATRIX OF HF STATE IS CALCULATED + + OFF DIAGONAL ELEMENTS OF FOCK MATRIX WHICH IS LARGER THAN 1.0d-06 + + 27 43 0.1141423831E-05 0.2735254799E-08 + 28 44 0.1141423831E-05 -0.2735254800E-08 + 29 45 0.7366656375E-06 0.8458263591E-06 + 30 46 0.7366656375E-06 -0.8458263591E-06 + 31 47 0.1133816600E-05 -0.3015389925E-08 + 32 48 0.1133816600E-05 0.3015389925E-08 + 33 49 0.1180002985E-05 -0.2455924446E-12 + 34 50 0.1180002985E-05 0.2455924446E-12 + + THESE DIAGONAL ELEMENTS SHOULD BE CORESPOND TO HF SPINOR ENERGY + + NO. Spinor Energy(Re) Spinor Energy(Im) Spinor Energy (HF) ERROR + 1 -0.1100682707E+02 -0.1372045523E-15 -0.1100682004E+02 0.7027786340E-05 + 2 -0.1100682707E+02 -0.8959698673E-16 -0.1100682004E+02 0.7027786340E-05 + 3 -0.1191939634E+01 -0.1577423289E-15 -0.1191936185E+01 0.3449716067E-05 + 4 -0.1191939634E+01 -0.1748231334E-15 -0.1191936185E+01 0.3449716068E-05 + 5 -0.7234784170E+00 0.1594857161E-16 -0.7234750572E+00 0.3359853157E-05 + 6 -0.7234784170E+00 -0.1966874031E-16 -0.7234750572E+00 0.3359853157E-05 + 7 -0.7203966720E+00 -0.8225884234E-15 -0.7203933063E+00 0.3365754891E-05 + 8 -0.7203966720E+00 0.2665739740E-15 -0.7203933063E+00 0.3365754891E-05 + 9 -0.7173591805E+00 -0.1414440202E-15 -0.7173558079E+00 0.3372657715E-05 + 10 -0.7173591805E+00 0.1324095667E-15 -0.7173558079E+00 0.3372657715E-05 + 11 0.3046845868E+00 -0.2452613890E-16 0.3046855456E+00 0.9587997190E-06 + 12 0.3046845868E+00 0.2452476060E-16 0.3046855456E+00 0.9587997188E-06 + 13 0.4186744871E+00 -0.1798996336E-15 0.4186752325E+00 0.7454367660E-06 + 14 0.4186744871E+00 -0.5644729204E-15 0.4186752325E+00 0.7454367660E-06 + 15 0.4195377104E+00 -0.1405498710E-13 0.4195384658E+00 0.7553376499E-06 + 16 0.4195377104E+00 0.2505198197E-14 0.4195384658E+00 0.7553376501E-06 + 17 0.4203922071E+00 0.2283604532E-15 0.4203929727E+00 0.7655458182E-06 + 18 0.4203922071E+00 -0.2259074457E-15 0.4203929727E+00 0.7655458182E-06 + 19 0.8120594759E+00 0.3278283660E-15 0.8120615863E+00 0.2110447204E-05 + 20 0.8120594759E+00 -0.3177859433E-15 0.8120615863E+00 0.2110447203E-05 + 21 0.8133917240E+00 -0.4687641266E-15 0.8133938274E+00 0.2103444611E-05 + 22 0.8133917240E+00 0.1345233163E-14 0.8133938274E+00 0.2103444611E-05 + 23 0.8147240114E+00 0.2748755586E-16 0.8147261074E+00 0.2096045108E-05 + 24 0.8147240114E+00 0.3768654723E-16 0.8147261074E+00 0.2096045109E-05 + 25 0.1390063432E+01 0.2110505919E-15 0.1390065531E+01 0.2099130809E-05 + 26 0.1390063432E+01 -0.2110511431E-15 0.1390065531E+01 0.2099130809E-05 + 27 0.1587224821E+01 -0.1159987785E-14 0.1587227266E+01 0.2445792223E-05 + 28 0.1587224821E+01 0.1091806715E-14 0.1587227266E+01 0.2445792223E-05 + 29 0.1588757588E+01 0.3783608931E-14 0.1588760069E+01 0.2481021935E-05 + 30 0.1588757588E+01 0.1767614612E-14 0.1588760069E+01 0.2481021935E-05 + 31 0.1590248386E+01 -0.7270277016E-15 0.1590250901E+01 0.2515310353E-05 + 32 0.1590248386E+01 0.6979778596E-15 0.1590250901E+01 0.2515310353E-05 + 33 0.2285560008E+01 0.1260511255E-15 0.2285562490E+01 0.2482038441E-05 + 34 0.2285560008E+01 -0.1260556525E-15 0.2285562490E+01 0.2482038442E-05 + 35 0.4460182018E+01 0.1815426658E-15 0.4460186159E+01 0.4141102393E-05 + 36 0.4460182018E+01 -0.1432703291E-15 0.4460186159E+01 0.4141102393E-05 + 37 0.4467986893E+01 0.3667534077E-15 0.4467991045E+01 0.4152415041E-05 + 38 0.4467986893E+01 0.6325557347E-15 0.4467991045E+01 0.4152415040E-05 + 39 0.4475974944E+01 -0.5097747091E-15 0.4475979108E+01 0.4164190359E-05 + 40 0.4475974944E+01 0.5171777770E-15 0.4475979108E+01 0.4164190359E-05 + 41 0.5918144614E+01 0.5365929178E-15 0.5918148553E+01 0.3939043591E-05 + 42 0.5918144614E+01 -0.5365627989E-15 0.5918148553E+01 0.3939043591E-05 + 43 0.6041937269E+01 0.5661306698E-15 0.6041941561E+01 0.4292086996E-05 + 44 0.6041937269E+01 -0.6314064168E-15 0.6041941561E+01 0.4292086996E-05 + 45 0.6050356806E+01 -0.1573814321E-14 0.6050361094E+01 0.4287997694E-05 + 46 0.6050356806E+01 0.6860695822E-15 0.6050361094E+01 0.4287997694E-05 + 47 0.6059353845E+01 -0.2537543950E-15 0.6059358126E+01 0.4281098027E-05 + 48 0.6059353845E+01 0.2667139991E-15 0.6059358126E+01 0.4281098027E-05 + 49 0.7586412352E+01 -0.7064218705E-15 0.7586417059E+01 0.4706927955E-05 + 50 0.7586412352E+01 0.7064221861E-15 0.7586417059E+01 0.4706927956E-05 + 51 0.2374962386E+02 0.4715955644E-15 0.2374963020E+02 0.6339875597E-05 + 52 0.2374962386E+02 -0.4715955942E-15 0.2374963020E+02 0.6339875601E-05 + 53 0.1070653298E+03 0.1764814898E-16 0.1070653371E+03 0.7278310406E-05 + 54 0.1070653298E+03 -0.1764814894E-16 0.1070653371E+03 0.7278310406E-05 + fockhf end +computational time = 0 day 0 h 0 min 0.186 sec + end building fock +computational time = 0 day 0 h 0 min 0.006 sec + inactive-inactive + 1 3 -0.2478333142E-05 0.5812625006E-12 -0.6053181634E+00 + 1 5 -0.4987949158E-07 -0.1961452543E-09 -0.8120252363E-03 + 1 6 0.1216763786E-08 0.9905240696E-09 -0.2401579723E-05 + 1 7 -0.1366755286E-08 -0.5798304895E-08 0.5262528954E-04 + 1 8 0.9880032841E-09 0.2203880372E-08 -0.1243842467E-05 + 2 4 -0.2478333142E-05 -0.5812625007E-12 -0.6053181634E+00 + 2 5 -0.1216763785E-08 0.9905240695E-09 0.2401579723E-05 + 2 6 -0.4987949158E-07 0.1961452591E-09 -0.8120252363E-03 + 2 7 -0.9880032829E-09 0.2203880371E-08 0.1243842467E-05 + 2 8 -0.1366755274E-08 0.5798304900E-08 0.5262528954E-04 + 3 1 -0.2478333142E-05 -0.5812625006E-12 -0.6053181634E+00 + 3 5 0.3070047785E-06 0.8946204266E-09 0.3150586758E-02 + 3 6 -0.4849710277E-08 -0.4351243454E-08 0.9973403355E-05 + 3 7 0.1651289294E-08 0.2964838653E-07 -0.2007751861E-03 + 3 8 -0.3965076245E-08 -0.9471953357E-08 0.6141849236E-05 + 4 2 -0.2478333142E-05 0.5812625007E-12 -0.6053181634E+00 + 4 5 0.4849710276E-08 -0.4351243454E-08 -0.9973403355E-05 + 4 6 0.3070047785E-06 -0.8946204376E-09 0.3150586758E-02 + 4 7 0.3965076242E-08 -0.9471953357E-08 -0.6141849236E-05 + 4 8 0.1651289269E-08 -0.2964838654E-07 -0.2007751861E-03 + 5 1 -0.4987949158E-07 0.1961452543E-09 -0.8120252363E-03 + 5 2 -0.1216763785E-08 -0.9905240695E-09 0.2401579722E-05 + 5 3 0.3070047785E-06 -0.8946204266E-09 0.3150586758E-02 + 5 4 0.4849710276E-08 0.4351243454E-08 -0.9973403355E-05 + 5 7 -0.2817851649E-07 -0.4720251004E-07 -0.8457793850E-03 + 5 8 -0.3233498044E-08 -0.2769037388E-08 -0.1636630115E-03 + 6 1 0.1216763786E-08 -0.9905240696E-09 -0.2401579722E-05 + 6 2 -0.4987949158E-07 -0.1961452591E-09 -0.8120252363E-03 + 6 3 -0.4849710277E-08 0.4351243454E-08 0.9973403355E-05 + 6 4 0.3070047785E-06 0.8946204376E-09 0.3150586758E-02 + 6 7 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0.1699913148E-02 + 52 47 0.6896027293E-09 -0.4231875684E-09 0.7537146084E-06 + 52 48 0.7023078664E-07 0.4014035597E-09 0.2730193197E-01 + 52 50 -0.4653325326E-05 -0.7893036348E-12 -0.1591773521E+01 + 52 54 -0.1666187780E-05 -0.1223338060E-13 -0.1558465916E+01 + 53 13 0.7465157012E-08 -0.2837769714E-10 0.9211738450E-04 + 53 14 0.1069591870E-09 0.7662100280E-10 0.3513333543E-06 + 53 15 0.6521795380E-09 -0.8610458505E-09 -0.3743076900E-05 + 53 16 -0.8777442779E-10 -0.1454899915E-09 -0.5690481695E-06 + 53 17 -0.4021662581E-09 0.2385148066E-10 -0.9080490312E-04 + 53 18 0.1014442637E-09 0.7794922845E-10 0.5151487757E-06 + 53 19 0.2260312843E-08 0.7914269918E-11 0.4395336679E-04 + 53 21 0.1810426588E-09 -0.1450457973E-09 0.2702185873E-05 + 53 23 -0.4119618102E-08 -0.2420504992E-10 -0.4360180531E-04 + 53 25 -0.4772570736E-06 -0.6363338515E-12 -0.1710124602E+00 + 53 27 -0.5264221663E-08 -0.1188866051E-11 -0.1056838597E-02 + 53 29 0.2229366265E-09 0.2603544413E-11 0.3311106039E-04 + 53 31 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0.2837769716E-10 0.9211738450E-04 + 54 15 0.8777442764E-10 -0.1454899915E-09 0.5690481695E-06 + 54 16 0.6521795380E-09 0.8610458506E-09 -0.3743076900E-05 + 54 17 -0.1014442660E-09 0.7794922845E-10 -0.5151487757E-06 + 54 18 -0.4021662581E-09 -0.2385148064E-10 -0.9080490312E-04 + 54 20 0.2260312843E-08 -0.7914269753E-11 0.4395336679E-04 + 54 22 0.1810426592E-09 0.1450457973E-09 0.2702185873E-05 + 54 24 -0.4119618102E-08 0.2420505008E-10 -0.4360180531E-04 + 54 26 -0.4772570736E-06 0.6363338515E-12 -0.1710124602E+00 + 54 28 -0.5264221663E-08 0.1188865764E-11 -0.1056838597E-02 + 54 30 0.2229366265E-09 -0.2603544261E-11 0.3311106039E-04 + 54 32 -0.5803552772E-08 -0.7517234222E-11 -0.1035325398E-02 + 54 34 0.5543139838E-06 0.3546549075E-12 0.2034724603E+00 + 54 36 0.3321853375E-08 -0.6069983997E-10 0.5098247319E-04 + 54 37 -0.2296685032E-10 -0.2058870178E-09 -0.1344202063E-06 + 54 38 -0.9958764915E-09 -0.2996626996E-08 -0.2021826391E-05 + 54 40 0.4172964938E-09 0.5365328268E-10 -0.5384602606E-04 + 54 42 0.6395103822E-06 0.1524558175E-12 0.1371271151E-01 + 54 43 0.4200189293E-09 -0.2858392256E-09 0.1725595559E-07 + 54 44 -0.4553853079E-07 -0.2409995884E-09 -0.4349497307E-03 + 54 45 -0.6773727119E-09 0.1991538395E-09 -0.2802102716E-07 + 54 46 -0.7364910215E-09 0.7657869980E-08 -0.2413331087E-04 + 54 47 -0.3428178573E-09 0.2361617681E-09 -0.1411930575E-07 + 54 48 -0.2462535955E-07 -0.2053356625E-09 -0.3729962966E-03 + 54 50 0.1444645769E-05 0.1793027425E-12 -0.9175594505E-01 + 54 52 -0.1666187780E-05 0.1223338060E-13 -0.1558465916E+01 + cdiag0 start + nsymrpa 1 + cdiag0 start + nsymrpa 1 + cdiag0 start + nsymrpa 1 +computational time = 0 day 0 h 0 min 0.000 sec +computational time = 0 day 0 h 0 min 0.000 sec + CAUTION! HF energy may not be obtained correctly + core energy = 25.8634067154006 + energyHF(1) (-97.9274853320127,1.994931992881682E-017) + energyHF(2) (34.6037416899054,0.000000000000000E+000) + energyHF = (-37.4603369267067,1.994931992881682E-017) + energyHF(MRCONEE) = -37.4603369255855 + energyHF(MRCONEE) - energyHF = (1.121179593610577E-009,-1.994931992881682E-017) + ------------------------------------------------------------------------- + NOTE: + If DIRAC HF calculation was calculated with closed shell orbitals, + the energyHF obtained from MRCONEE should be + approximately the same as the energyHF. + But if DIRAC HF calculation was calculated with open shell orbitals, + the two energies may be different because DIRAC calculates the HF energy + by AOC-HF method as default. + ------------------------------------------------------------------------- + F debug + eps( 1 )= -11.0068637050757 + eps( 2 )= -11.0068637050757 + eps( 3 )= -1.19195889693573 + eps( 4 )= -1.19195889693573 + eps( 5 )= -0.723498917944873 + eps( 6 )= -0.723498917944872 + eps( 7 )= -0.720417132739112 + eps( 8 )= -0.720417132739112 + eps( 9 )= -0.717360962334757 + eps( 10 )= -0.717360962334756 + eps( 11 )= 0.304671397475993 + eps( 12 )= 0.304671397475993 + eps( 13 )= 0.418668693773676 + eps( 14 )= 0.418668693773697 + eps( 15 )= 0.419531950360854 + eps( 16 )= 0.419531950360861 + eps( 17 )= 0.420386627382679 + eps( 18 )= 0.420386627382685 + eps( 19 )= 0.812048470728286 + eps( 20 )= 0.812048470728288 + eps( 21 )= 0.813381145573248 + eps( 22 )= 0.813381145573252 + eps( 23 )= 0.814713447432701 + eps( 24 )= 0.814713447432705 + eps( 25 )= 1.39005222956035 + eps( 26 )= 1.39005222956037 + eps( 27 )= 1.58720925477627 + eps( 28 )= 1.58720925477627 + eps( 29 )= 1.58874180687971 + eps( 30 )= 1.58874180687971 + eps( 31 )= 1.59023271303726 + eps( 32 )= 1.59023271303727 + eps( 33 )= 2.28554440683764 + eps( 34 )= 2.28554440683764 + eps( 35 )= 4.46015769138653 + eps( 36 )= 4.46015769138653 + eps( 37 )= 4.46796355167395 + eps( 38 )= 4.46796355167396 + eps( 39 )= 4.47595183122821 + eps( 40 )= 4.47595183122823 + eps( 41 )= 5.91812101346749 + eps( 42 )= 5.91812101346750 + eps( 43 )= 6.04191040840436 + eps( 44 )= 6.04191040840436 + eps( 45 )= 6.05032983209078 + eps( 46 )= 6.05032983209078 + eps( 47 )= 6.05932727919208 + eps( 48 )= 6.05932727919209 + eps( 49 )= 7.58638467389829 + eps( 50 )= 7.58638467389829 + eps( 51 )= 23.7495900716344 + eps( 52 )= 23.7495900716344 + eps( 53 )= 107.065293134672 + eps( 54 )= 107.065293134672 + + ******************************* + +IRREP = a + + ******************************* + + selectroot = 1 +computational time = 0 day 0 h 0 min 0.024 sec +---------------------------------------------------------------- + Start calcultion of A subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.12 MB +Master rank allocated memory size: 8.15 MB + + e2a(isym) + e2a( 1) = -0.183415655413280E-07 a.u. + e2a = -0.183415655413280E-07 a.u. + sumc2,a = 0.118745492650451E-07 + + End calcultion of A subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.018 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of B subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.13 MB + + e2b(isym) + e2b( 1) = -0.252379102333566E-03 a.u. + e2b = -0.252379102333566E-03 a.u. + sumc2,b = 0.973101597556623E-04 + + End calcuation of B subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.005 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of C subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.15 MB +Master rank allocated memory size: 8.28 MB +Master rank allocated memory size: 8.28 MB + + e2c(isym) + e2c( 1) = -0.136569356566604E-03 a.u. + e2c = -0.136569356566604E-03 a.u. + sumc2,c = 0.389922224486996E-04 + + End calcuation of C subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.093 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of D subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.20 MB +Master rank allocated memory size: 8.20 MB +Master rank allocated memory size: 8.44 MB + + e2d(isym) + e2d( 1) = -0.240921265291120E-02 a.u. + e2d = -0.240921265291120E-02 a.u. + sumc2,d = 0.681765498284919E-03 + + End calcuation of D subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.095 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of E subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.28 MB + + e2e(isym) + e2e( 1) = -0.513415984298757E-02 a.u. + e2e = -0.513415984298757E-02 a.u. + sumc2,e = 0.133896840395821E-02 + + End calcuation of E subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.033 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of F subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.54 MB + + e2f(isym) + e2f( 1) = -0.929205851761709E-02 a.u. + e2f = -0.929205851761709E-02 a.u. + sumc2,f = 0.208341219392722E-02 + + End calcuation of F subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.093 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of G subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.97 MB + + e2g(isym) + e2g( 1) = -0.375547863590626E-01 a.u. + e2g = -0.375547863590626E-01 a.u. + sumc2,g = 0.761383970080123E-02 + + End calcuation of G subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.184 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of H subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 9.84 MB + + e2h = -0.724952047733335E-01 a.u. + sumc2,h = 0.110952001597402E-01 + + End calcuation of H subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.251 sec +---------------------------------------------------------------- + + CASPT2 ENERGY FOR 2 STATE, selectroot = 1 + c^2 is 0.02294950021346540622 + weight of 0th wave function is 0.97756536348209133180 + Total second order energy is -0.12727438894637768674 a.u. + Total energy is -37.58767220248294904650 a.u. + + END OF RELATIVISTIC CASPT2 PROGRAM + +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ ____ _____ _ _ _____ _____ _____ ____ _____ ___ ____ @ +@ | _ \| ____| | / \|_ _|_ _\ \ / /_ _/ ___|_ _|_ _/ ___| @ +@ | |_) | _| | | / _ \ | | | | \ \ / / | |\___ \ | | | | | @ +@ | _ <| |___| |___ / ___ \| | | | \ V / | | ___) || | | | |___ @ +@ |_|_\_\_____|_____/_/___\_\_|_|___|_ \_/ |___|____/ |_| |___\____| @ +@ / ___| / \ / ___|| _ \_ _|___ \ @ +@ | | / _ \ \___ \| |_) || | __) | @ +@ | |___ / ___ \ ___) | __/ | | / __/ @ +@ \____/_/ \_\____/|_| |_| |_____| @ +@ @ +@ Developped by Kohei Noda, Yasuto Masuda, Sumika Iwamuro, Minori Abe @ +@ Hiroshima University & Tokyo Metropolitan Univeristy @ +@ https://github.com/RQC-HU/dirac_caspt2 @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ @ +@ MMMN, .MMp @ +@ .# ?YMa, dM\Tb @ +@ .F ,MMm, dM# .W, @ +@ (F TMMp JMMt 7, @ +@ J] 4MMp .dMM@ M[ @ +@ M\ ?MMh. .(MMMF -N. @ +@ .M qMMMN+.............(+gMMMMM@^ (((() MN @ +@ (F .MT"^ _~?77?!~~???77"^ ``,! JM! @ +@ M] TN, @ +@ .M} VMp @ +@ MM .gMMMNJ. ..MMMMMa, UM2 @ +@ JP .MMMMMMMMMN, .M^MMMMN,TN, UMp @ +@ Jb M@.MMMMMM)?Mh .M^ MMMMMM] ?h MMb @ +@ .M^ .Hp 4MMMM! .Mb .M (MMMM) ..9] ...(MMNCASPT2 @ +@ .Mh.(J., TMNMMMMNM"^ 7` TWgJuMMNg&M" .d"""777MM!~??` @ +@ ..gMMMM"^ .^ ?^ ^^? q@] @ +@ .MM#"` MF ^^^ ...... ^^^ -b @ +@ , " HN{ WMMMM\ ..&,. MNMNH96jM@ @ +@ .Mh, . /M@^ // _7^WMMMMNg,. @ +@ dMugNMMMMMM9 .% M: ..M` J@ 74, @ +@ ..MMM& .. TMa....M9WNmQggN#^? jQNgg+..MF @ +@ .M@^ .dMMo..gd ^` ` ?jM RASPT2. @ +@ dF ~jMM#1. .N, .N= ` ..g# .7 @ +@ .MMTTMMNm,. -MMMWyM9- ..+MMMT=) dMM mi @ +@ .dMF 7?W""9g..., ...J"=`y"D` FFM @ +@ .MMF ^ """""""" ^ KK. @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ +@ @ +@ This program is intended to be used after HF and MO transformation @ +@ calculations uisng the DIRAC software. @ +@ https://www.diracprogram.org/doku.php?id=start @ +@ @ +@ You can use, redistribute and/or modify this program under the terms @ +@ of the GNU Lesser General Public License version 2.1 as published @ +@ by the Free Software Foundation. @ +@ @ +@ Please cite the following paper when you publish the data obtained @ +@ using this program. @ +@ 1. Masuda Y, Noda K, Iwamuro S, Nakatani N, Hada M, Abe M. @ +@ Relativistic CASPT2/RASPT2 Program along with DIRAC software. @ +@ ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-t9x0l @ +@ This content is a preprint and has not been peer-reviewed. @ +@ @ +@ We do not take any responsibility for the results produced @ +@ by this program. @ +@ @ +@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ + + + START RELATIVISIC CASPT2 PROGRAM + +Master rank allocated memory size: 0.00 bytes +Present time is +YEAR = 2025 MONTH = 1 DATE = 4 +HOUR = 15 MIN = 44 SEC = 55.741 + ninact = 8 + nact = 4 + nsec = 42 + nelec = 2 + nroot = 10 + selectroot = 2 + totsym = 2 + eshift = 0.0000000000E+00 + diracver = 22 + scheme = 6 + ras1_max_hole = 0 + ras3_max_elec = 0 + minholeras1 = 0 + debugprint = F + + Reading MDCINT (2-e integrals) +Master rank allocated memory size: 0.00 bytes + nmo = 54 + Enter readint2_casci +Master rank allocated memory size: 8.16 MB + end Read mdcint normal + End MPI_Allreduce inttwr, inttwi, int2r_f1, int2i_f1, int2r_f2, int2i_f2 + + FOR TEST, FOCK MATRIX OF HF STATE IS CALCULATED + + OFF DIAGONAL ELEMENTS OF FOCK MATRIX WHICH IS LARGER THAN 1.0d-06 + + 27 43 0.1141423831E-05 0.2735254799E-08 + 28 44 0.1141423831E-05 -0.2735254800E-08 + 29 45 0.7366656375E-06 0.8458263591E-06 + 30 46 0.7366656375E-06 -0.8458263591E-06 + 31 47 0.1133816600E-05 -0.3015389925E-08 + 32 48 0.1133816600E-05 0.3015389925E-08 + 33 49 0.1180002985E-05 -0.2455924446E-12 + 34 50 0.1180002985E-05 0.2455924446E-12 + + THESE DIAGONAL ELEMENTS SHOULD BE CORESPOND TO HF SPINOR ENERGY + + NO. 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0.5690481695E-06 + 54 16 0.9824815352E-05 0.1216515046E-04 -0.3743076900E-05 + 54 17 -0.1204821579E-05 0.9138800279E-06 -0.5151487757E-06 + 54 18 0.6052013266E-05 -0.3026465287E-06 -0.9080490312E-04 + 54 19 -0.5730474328E-06 0.4633930968E-06 0.6403627269E-07 + 54 20 0.1070120800E-04 -0.8658674510E-08 0.4395336679E-04 + 54 21 -0.3988975390E-06 0.1093593286E-05 0.9016287372E-07 + 54 22 0.1812262708E-05 0.7491503572E-06 0.2702185873E-05 + 54 23 -0.6994969038E-06 0.2577961128E-06 0.7057049330E-07 + 54 24 -0.4780209561E-04 0.3018963090E-06 -0.4360180531E-04 + 54 25 -0.2614236166E-09 -0.5803280504E-09 -0.1752212941E-11 + 54 26 -0.5551102224E-02 0.6126637924E-09 -0.1710124602E+00 + 54 27 0.4116278338E-06 -0.2717444863E-06 0.3133458404E-06 + 54 28 -0.2977101181E-04 -0.2701101398E-06 -0.1056838597E-02 + 54 29 0.9858512766E-07 0.3329973818E-06 0.1308267035E-06 + 54 30 0.1189028796E-04 -0.1291081732E-04 0.3311106039E-04 + 54 31 -0.3276939761E-06 0.5573494399E-06 -0.3224679504E-06 + 54 32 -0.5760024039E-04 -0.4335073424E-06 -0.1035325398E-02 + 54 33 0.3451515747E-09 0.7079720596E-09 -0.6603947186E-11 + 54 34 0.6580598332E-02 -0.7428884079E-09 0.2034724603E+00 + 54 35 -0.2149276795E-06 0.1303048456E-06 -0.9090071186E-07 + 54 36 -0.1778336216E-04 -0.2604091886E-06 0.5098247319E-04 + 54 37 -0.9118086886E-07 -0.9383898094E-06 -0.1344202063E-06 + 54 38 -0.3326899654E-05 -0.1387424281E-04 -0.2021826391E-05 + 54 39 -0.6258080978E-07 0.2391074059E-06 -0.7580847774E-07 + 54 40 0.3337527501E-04 0.1750120427E-06 -0.5384602606E-04 + 54 41 0.1387092983E-07 -0.1638706104E-07 0.1245679195E-09 + 54 42 0.7763161495E-02 0.3238078643E-08 0.1371271151E-01 + 54 43 0.3478459268E-05 -0.2690654987E-05 0.1725595559E-07 + 54 44 -0.3876477676E-03 -0.2056334626E-05 -0.4349497307E-03 + 54 45 -0.6179865457E-05 0.2183183471E-05 -0.2802102716E-07 + 54 46 -0.5617636869E-05 0.6430807153E-04 -0.2413331087E-04 + 54 47 -0.3104516643E-05 0.2405489370E-05 -0.1411930575E-07 + 54 48 -0.1773241484E-03 -0.1701140163E-05 -0.3729962966E-03 + 54 49 -0.4939807392E-09 -0.4235527189E-09 0.1539462873E-11 + 54 50 0.1698041992E-01 0.6189761015E-09 -0.9175594505E-01 + 54 52 -0.1867019923E-01 0.7568745244E-11 -0.1558465916E+01 + cdiag0 start + nsymrpa 1 + cdiag0 start + nsymrpa 1 + cdiag0 start + nsymrpa 1 +computational time = 0 day 0 h 0 min 0.000 sec +computational time = 0 day 0 h 0 min 0.000 sec + CAUTION! HF energy may not be obtained correctly + core energy = 25.8634067154006 + energyHF(1) (-97.9274854865051,1.776524179032178E-015) + energyHF(2) (34.6037418480265,0.000000000000000E+000) + energyHF = (-37.4603369230780,1.776524179032178E-015) + energyHF(MRCONEE) = -37.4603369255855 + energyHF(MRCONEE) - energyHF = + (-2.507562157916254E-009,-1.776524179032178E-015) + ------------------------------------------------------------------------- + NOTE: + If DIRAC HF calculation was calculated with closed shell orbitals, + the energyHF obtained from MRCONEE should be + approximately the same as the energyHF. + But if DIRAC HF calculation was calculated with open shell orbitals, + the two energies may be different because DIRAC calculates the HF energy + by AOC-HF method as default. + ------------------------------------------------------------------------- + F debug + eps( 1 )= -11.5248294811491 + eps( 2 )= -11.5248294810464 + eps( 3 )= -1.46422731586135 + eps( 4 )= -1.46422731538242 + eps( 5 )= -1.01326292909972 + eps( 6 )= -1.01326292890598 + eps( 7 )= -1.00968574262143 + eps( 8 )= -1.00968574242895 + eps( 9 )= -0.742546886958262 + eps( 10 )= -0.742546884917015 + eps( 11 )= 0.118214332360039 + eps( 12 )= 0.118214333172712 + eps( 13 )= 0.331519227466905 + eps( 14 )= 0.331519227662066 + eps( 15 )= 0.332274459827403 + eps( 16 )= 0.332274460029329 + eps( 17 )= 0.337799116680106 + eps( 18 )= 0.337799116942967 + eps( 19 )= 0.655468417274150 + eps( 20 )= 0.655468417417219 + eps( 21 )= 0.662941589898460 + eps( 22 )= 0.662941590076215 + eps( 23 )= 0.664483929241144 + eps( 24 )= 0.664483929419768 + eps( 25 )= 1.22870026900255 + eps( 26 )= 1.22870026912137 + eps( 27 )= 1.36706692052919 + eps( 28 )= 1.36706692072868 + eps( 29 )= 1.37036973339810 + eps( 30 )= 1.37036973354270 + eps( 31 )= 1.37200077171253 + eps( 32 )= 1.37200077185511 + eps( 33 )= 2.06548807303338 + eps( 34 )= 2.06548807316076 + eps( 35 )= 4.11318629736469 + eps( 36 )= 4.11318629758981 + eps( 37 )= 4.14171949001469 + eps( 38 )= 4.14171949013279 + eps( 39 )= 4.15040870314183 + eps( 40 )= 4.15040870325794 + eps( 41 )= 5.58520457668787 + eps( 42 )= 5.58520457682463 + eps( 43 )= 5.65837647878985 + eps( 44 )= 5.65837647897606 + eps( 45 )= 5.67776090890530 + eps( 46 )= 5.67776090902108 + eps( 47 )= 5.68675588826963 + eps( 48 )= 5.68675588838726 + eps( 49 )= 7.19646826968505 + eps( 50 )= 7.19646826980373 + eps( 51 )= 23.2721917038901 + eps( 52 )= 23.2721917039430 + eps( 53 )= 106.546329620507 + eps( 54 )= 106.546329620529 + + ******************************* + +IRREP = a + + ******************************* + + selectroot = 2 +computational time = 0 day 0 h 0 min 0.023 sec +---------------------------------------------------------------- + Start calcultion of A subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.08 MB +Master rank allocated memory size: 8.10 MB + + e2a(isym) + e2a( 1) = -0.182457894747980E-02 a.u. + e2a = -0.182457894747980E-02 a.u. + sumc2,a = 0.114749747320073E-02 + + End calcultion of A subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.019 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of B subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.08 MB + + e2b(isym) + e2b( 1) = -0.109141354947307E-08 a.u. + e2b = -0.109141354947307E-08 a.u. + sumc2,b = 0.569893714169540E-09 + + End calcuation of B subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.004 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of C subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.11 MB +Master rank allocated memory size: 8.23 MB +Master rank allocated memory size: 8.23 MB + + e2c(isym) + e2c( 1) = -0.203356728115594E-01 a.u. + e2c = -0.203356728115594E-01 a.u. + sumc2,c = 0.160604167447912E-01 + + End calcuation of C subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.092 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of D subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.15 MB +Master rank allocated memory size: 8.15 MB +Master rank allocated memory size: 8.40 MB + + e2d(isym) + e2d( 1) = -0.458180570006012E-01 a.u. + e2d = -0.458180570006012E-01 a.u. + sumc2,d = 0.286587956131426E-01 + + End calcuation of D subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.102 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of E subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.23 MB + + e2e(isym) + e2e( 1) = -0.169001778170485E-01 a.u. + e2e = -0.169001778170485E-01 a.u. + sumc2,e = 0.543978276084310E-02 + + End calcuation of E subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.033 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of F subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.50 MB + + e2f(isym) + e2f( 1) = -0.192592539580690E-02 a.u. + e2f = -0.192592539580690E-02 a.u. + sumc2,f = 0.898046678792155E-03 + + End calcuation of F subspace 2nd order energy +computational time = 0 day 0 h 0 min 0.095 sec +---------------------------------------------------------------- + +---------------------------------------------------------------- + Start calcultion of G subspace 2nd order energy +---------------------------------------------------------------- +Master rank allocated memory size: 8.93 MB + + e2g(isym) + e2g( 1) = -0.287526253866107E-01 a.u. +Process is interrupted by the user.(ctrl+c, SIGINT) +Exiting... From b4e531d04a5aafd2bc39641a233575534438adf0 Mon Sep 17 00:00:00 2001 From: Kohei Noda Date: Sat, 4 Jan 2025 16:06:22 +0900 Subject: [PATCH 7/7] module_restart_file: continue calculation without restart file --- src/module_restart_file.f90 | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/module_restart_file.f90 b/src/module_restart_file.f90 index 92840b24..51000c4a 100644 --- a/src/module_restart_file.f90 +++ b/src/module_restart_file.f90 @@ -70,7 +70,10 @@ subroutine read_and_validate_restart_file restart_file = trim(adjustl(restart_file_base))//"_"//trim(adjustl(chr_totsym))//"_"//trim(adjustl(chr_root)) print *, "Restart file: ", restart_file inquire (file=restart_file, exist=restart_file_exists) - if (.not. restart_file_exists) call error_restart_file("caspt2_restart file does not exist") + if (.not. restart_file_exists) then + if (rank == 0) print *, restart_file//" does not exist" + return ! No restart file, continue CASPT2 calculation from scratch + end if call open_formatted_file(file_unit, restart_file, "old") call read_totsym(totsym_read)