LCPQ
/
qp2
mirror of https://github.com/QuantumPackage/qp2.git
9
1
Fork 0
Code Releases Activity

Merge branch 'dev-stable-tc-scf' into dev-stable
continuous-integration/drone/push Build is failing Details

This commit is contained in:
AbdAmmar 2023-10-18 23:53:01 +02:00 committed by GitHub
parent 436e552cf8 03754f1d5f
commit edecd3487d
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
3 changed files with 9 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/non_h_ints_mu/tc_integ_num.irp.f
View File

@ -47,7 +47,7 @@
call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8
n_blocks = min(n_double / (n_points_extra_final_grid * 4), 1.d0*n_points_final_grid)
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
n_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks)

7
src/tc_scf/fock_three_hermit.irp.f
View File

@ -95,7 +95,12 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf]
if(.not. three_body_h_tc) then
diag_three_elem_hf = 0.d0
if(noL_standard) then
PROVIDE noL_0e
diag_three_elem_hf = noL_0e
else
diag_three_elem_hf = 0.d0
endif
else

10
src/tc_scf/rh_tcscf_diis.irp.f
View File

@ -71,10 +71,7 @@ subroutine rh_tcscf_diis()
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
etc_3e = diag_three_elem_hf
!tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)
@ -202,10 +199,7 @@ subroutine rh_tcscf_diis()
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
etc_3e = diag_three_elem_hf
endif
etc_3e = diag_three_elem_hf
!tc_grad = grad_non_hermit
er_DIIS = maxval(abs(FQS_SQF_mo))
e_delta = dabs(etc_tot - e_save)