Merge pull request #187 from RQC-HU/small-nsec

small nsec
RQC-HU · Jan 18, 2025 · 6837218 · 6837218
2 parents 67ca3c4 + 69f5287
commit 6837218
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Showing 12 changed files with 3,059 additions and 9 deletions.
diff --git a/src/fockivo.f90 b/src/fockivo.f90
diff --git a/src/r4dcasci.f90 b/src/r4dcasci.f90
@@ -68,8 +68,6 @@ subroutine r4dcasci   ! DO CASCI CALC IN THIS PROGRAM!
     Call readint2_casci(mdcintnew, nuniq)
 
     if (rank == 0) print *, 'nmo        =', nmo
-    nmo = ninact + nact + nsec
-
     ! Print the irreducible representation used to calculate CASCI energy.
     if (rank == 0) then
         call write_allocated_memory_size

diff --git a/src/r4dcaspt2_tra.f90 b/src/r4dcaspt2_tra.f90
@@ -76,7 +76,6 @@ subroutine r4dcaspt2_tra   ! DO CASPT2 CALC WITH MO TRANSFORMATION
     Call divide_2_elec_integral_into_subspaces(mdcintnew)
 
     call write_allocated_memory_size
-    nmo = ninact + nact + nsec
     if (rank == 0) print *, 'nmo        =', nmo
 
     call read_cidata

diff --git a/src/read_mrconee.f90 b/src/read_mrconee.f90
@@ -552,7 +552,7 @@ SUBROUTINE read_1_elec_integrals ! one-electron MO integrals in MRCONEE
 
         Implicit NONE
 
-        integer(kind=int64) :: isp, nmom
+        integer(kind=int64) :: isp
         double precision, allocatable :: roner(:, :, :), ronei(:, :, :)
 
         if (debug .and. rank == 0) then
@@ -582,15 +582,14 @@ SUBROUTINE read_1_elec_integrals ! one-electron MO integrals in MRCONEE
 
         close (unit_mrconee)
 
-        nmom = global_sec_end
-        Allocate (one_elec_int_r(nmom, nmom)); Call memplus(KIND(one_elec_int_r), SIZE(one_elec_int_r), 1)
-        Allocate (one_elec_int_i(nmom, nmom)); Call memplus(KIND(one_elec_int_i), SIZE(one_elec_int_i), 1)
+        allocate (one_elec_int_r(nmo, nmo)); call memplus(kind(one_elec_int_r), size(one_elec_int_r), 1)
+        allocate (one_elec_int_i(nmo, nmo)); call memplus(kind(one_elec_int_i), size(one_elec_int_i), 1)
 
 ! Store the one-electron integrals in energy order (CASPT2 order)
 ! one_elec_int_[r,i] are CASPT2 order
 ! roner, ronei are DIRAC order
-        do i0 = 1, nmom
-            do j0 = 1, nmom
+        do i0 = 1, nmo
+            do j0 = 1, nmo
                 one_elec_int_r(indmo_dirac_to_cas(i0), indmo_dirac_to_cas(j0)) = roner(i0, j0, 1) ! using alpha component for a while
                 one_elec_int_i(indmo_dirac_to_cas(i0), indmo_dirac_to_cas(j0)) = ronei(i0, j0, 1)
             end do

diff --git a/test/dev/c32h_n2_small_nsec_dev/MDCINT b/test/dev/c32h_n2_small_nsec_dev/MDCINT
diff --git a/test/dev/c32h_n2_small_nsec_dev/MRCONEE b/test/dev/c32h_n2_small_nsec_dev/MRCONEE
diff --git a/test/dev/c32h_n2_small_nsec_dev/active.inp b/test/dev/c32h_n2_small_nsec_dev/active.inp
@@ -0,0 +1,19 @@
+.ninact
+8
+.nact
+8
+.nsec
+!44 ! nmo in MRCONEE is 8 + 8 + 44 = 60
+40
+.nelec
+6
+.caspt2_ciroots
+33 1
+.eshift
+0.0
+.diracver
+22
+.subprograms
+CASCI
+CASPT2
+.end
diff --git a/test/dev/c32h_n2_small_nsec_dev/dirac_data/N2.inp b/test/dev/c32h_n2_small_nsec_dev/dirac_data/N2.inp
@@ -0,0 +1,35 @@
+**DIRAC
+.TITLE
+N2
+.WAVE FUNCTION
+.ANALYZE
+.4INDEX
+.PROPERTIES
+**INTEGRALS
+.NUCMOD
+1
+*READIN
+.UNCONTRACT
+**HAMILTONIAN
+.X2C
+**WAVE FUNCTIONS
+.SCF
+.RELCCSD
+*SCF
+.MAXITR
+ 100
+.EVCCNV
+ 1.0E-10
+.ERGCNV
+ 1.0E-10
+**ANALYZE
+.MULPOP
+.PRIVEC
+**PROPERTIES
+.RHONUC
+**GENERAL
+.PCMOUT
+**MOLTRA
+.ACTIVE
+all
+*END OF
diff --git a/test/dev/c32h_n2_small_nsec_dev/dirac_data/N2.mol b/test/dev/c32h_n2_small_nsec_dev/dirac_data/N2.mol
@@ -0,0 +1,9 @@
+DIRAC
+
+
+C   1              A  
+       7.    2
+N       0.0000000000        0.0000000000        0.0000000000
+N2      0.0000000000        0.0000000000        1.0000000000
+LARGE BASIS STO-3G
+FINISH
diff --git a/test/dev/c32h_n2_small_nsec_dev/dirac_data/N2_N2.out b/test/dev/c32h_n2_small_nsec_dev/dirac_data/N2_N2.out
diff --git a/test/dev/c32h_n2_small_nsec_dev/reference.c32h_n2_small_nsec_dev.out b/test/dev/c32h_n2_small_nsec_dev/reference.c32h_n2_small_nsec_dev.out
diff --git a/test/dev/c32h_n2_small_nsec_dev/test_c32h_n2_small_nsec_dev.py b/test/dev/c32h_n2_small_nsec_dev/test_c32h_n2_small_nsec_dev.py
@@ -0,0 +1,30 @@
+import os
+import shutil
+import pytest
+from module_testing import (
+    run_test_dcaspt2,
+    get_caspt2_energy_from_output_file,
+)
+
+
+@pytest.mark.dev
+def test_c32h_n2_small_nsec_dev(env_setup_caspt2) -> None:
+
+    (test_path, ref_output_path, output_path, latest_passed_path, test_command) = env_setup_caspt2
+
+    # Get this files path and change directory to this path
+    os.chdir(test_path)  # Change directory to the path of this file
+    print(test_path, "test start")  # Debug output
+
+    run_test_dcaspt2(test_command)
+
+    ref_energy = get_caspt2_energy_from_output_file(ref_output_path)
+    test_energy = get_caspt2_energy_from_output_file(output_path)
+
+    # Check whether the output of test run
+    # matches the reference to 7th decimal places.
+    assert test_energy == pytest.approx(ref_energy, abs=1e-10)
+
+    # If it reaches this point, the result of assert is true.
+    # The latest passed output file is overwritten by the current output file if assert is True.
+    shutil.copy(output_path, latest_passed_path)