generate multiple ciroots restart file

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 +56,37 @@ 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)
+        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)
+        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 +125,45 @@ 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

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)', '----------------------------------------------------------------'

test/dev/.gitignore

@@ -10,4 +10,4 @@
 !**/reference*out
 !**/reference.DFPCMO*
 !**/test*py
-!**/caspt2_restart
+!**/caspt2_restart*

test/dev/restart_file_c32_co_dev/caspt2_restart → 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

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

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

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

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

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

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 +43,39 @@ 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_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
     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