mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-09 01:17:19 +02:00
Merge branch 'dev-stable-tc-scf' into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
Some checks failed
continuous-integration/drone/push Build is failing
This commit is contained in:
commit
edecd3487d
@ -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)
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
@ -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)
|
||||
|
Loading…
Reference in New Issue
Block a user