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fock(3e) DGEMM

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This commit is contained in:
AbdAmmar 2023-09-02 17:17:55 +02:00
parent 7d04a650b7
commit 90ff4af1a0
2 changed files with 7 additions and 6 deletions
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1
src/tc_scf/fock_tc.irp.f
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@ -227,6 +227,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc) then
PROVIDE fock_3e_uhf_mo_b
Fock_matrix_tc_mo_beta += fock_3e_uhf_mo_b

12
src/tc_scf/test_int.irp.f
View File

@ -1120,7 +1120,7 @@ subroutine test_fock_3e_uhf_mo_cs()
PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old
thr_ih = 1d-10
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
@ -1135,7 +1135,7 @@ subroutine test_fock_3e_uhf_mo_cs()
print *, ' problem in fock_3e_uhf_mo_cs on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
stop
!stop
endif
norm += dabs(I_old)
@ -1159,7 +1159,7 @@ subroutine test_fock_3e_uhf_mo_a()
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_a_old
thr_ih = 1d-10
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
@ -1174,7 +1174,7 @@ subroutine test_fock_3e_uhf_mo_a()
print *, ' problem in fock_3e_uhf_mo_a on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
stop
!stop
endif
norm += dabs(I_old)
@ -1198,7 +1198,7 @@ subroutine test_fock_3e_uhf_mo_b()
PROVIDE fock_3e_uhf_mo_b fock_3e_uhf_mo_b_old
thr_ih = 1d-10
thr_ih = 1d-8
norm = 0.d0
diff_tot = 0.d0
@ -1213,7 +1213,7 @@ subroutine test_fock_3e_uhf_mo_b()
print *, ' problem in fock_3e_uhf_mo_b on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
stop
!stop
endif
norm += dabs(I_old)