Merge pull request #27 from AbdAmmar/dev-stable-tc-scf

Dev stable tc scf

scripts/module/module_handler.py

@@ -115,9 +115,7 @@ def get_l_module_descendant(d_child, l_module):
             except KeyError:
                 print("Error: ", file=sys.stderr)
                 print("`{0}` is not a submodule".format(module), file=sys.stderr)
-                print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
+                raise
-#                pass
-                sys.exit(1)
 
     return list(set(l))
 

src/ao_one_e_ints/kin_ao_ints.irp.f

@@ -52,7 +52,7 @@
     !$OMP DEFAULT(NONE) &
     !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
     !$OMP  overlap_y, overlap_z, overlap, &
-    !$OMP  alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, &
+    !$OMP  alpha, beta, n, l, i,j,c,d_a_2,d_2,deriv_tmp, &
     !$OMP  overlap_x0,overlap_y0,overlap_z0) &
     !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
     !$OMP  ao_deriv2_x,ao_deriv2_y,ao_deriv2_z,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &

src/ao_tc_eff_map/NEED

@@ -1,4 +1,4 @@
-ao_two_e_erf_ints
+ao_two_e_ints
 mo_one_e_ints
 ao_many_one_e_ints
 dft_utils_in_r

src/ao_two_e_erf_ints/EZFIO.cfg

@@ -1,13 +0,0 @@
-[io_ao_two_e_integrals_erf]
-type: Disk_access
-doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
-interface: ezfio,provider,ocaml
-default: None
-
-[mu_erf]
-type: double precision
-doc: cutting of the interaction in the range separated model
-interface: ezfio,provider,ocaml
-default: 0.5
-ezfio_name: mu_erf
-

src/ao_two_e_erf_ints/NEED

@@ -1 +0,0 @@
-ao_two_e_ints

src/ao_two_e_erf_ints/README.rst

@@ -1,19 +0,0 @@
-======================
-ao_two_e_erf_ints
-======================
-
-Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
-As they have 4 indices and many are zero, they are stored in a map, as defined
-in :file:`utils/map_module.f90`.
-
-The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
-
-To fetch an |AO| integral, use the
-`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
-
-
-The conventions are:
-* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
-
-
-

src/ao_two_e_ints/EZFIO.cfg

@@ -35,3 +35,15 @@ type: logical
 doc: Perform Cholesky decomposition of AO integrals
 interface: ezfio,provider,ocaml
 default: False
+
+[io_ao_two_e_integrals_erf]
+type: Disk_access
+doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None
+
+[use_only_lr]
+type: logical
+doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
+interface: ezfio, provider, ocaml
+default: False

src/ao_two_e_ints/NEED

@@ -1,3 +1,4 @@
+hamiltonian
 ao_one_e_ints
 pseudo
 bitmask

src/ao_two_e_ints/providers_ao_erf.irp.f

@@ -90,7 +90,7 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_in_map ]
   if (write_ao_two_e_integrals_erf) then
     call ezfio_set_work_empty(.False.)
     call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
-    call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf("Read")
+    call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read')
   endif
 
 END_PROVIDER

src/ao_two_e_ints/routines_save_integrals_erf.irp.f

@@ -4,7 +4,7 @@ subroutine save_erf_two_e_integrals_ao
  PROVIDE ao_two_e_integrals_erf_in_map
  call ezfio_set_work_empty(.False.)
  call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
- call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf('Read')
+ call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read')
 end
 
 subroutine save_erf_two_e_ints_ao_into_ints_ao

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -21,9 +21,9 @@ double precision function ao_two_e_integral(i, j, k, l)
   double precision               :: P_new(0:max_dim,3),P_center(3),fact_p,pp
   double precision               :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
 
-  double precision               :: ao_two_e_integral_schwartz_accel
+  double precision, external     :: ao_two_e_integral_erf
-
+  double precision, external     :: ao_two_e_integral_cosgtos
-  double precision               :: ao_two_e_integral_cosgtos
+  double precision, external     :: ao_two_e_integral_schwartz_accel
 
 
   if(use_cosgtos) then
@@ -31,13 +31,15 @@ double precision function ao_two_e_integral(i, j, k, l)
 
     ao_two_e_integral = ao_two_e_integral_cosgtos(i, j, k, l)
 
-  else
+  else if (use_only_lr) then
 
-    if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
+    ao_two_e_integral = ao_two_e_integral_erf(i, j, k, l)
+
+  else if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
 
        ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
 
-    else
+  else
 
       dim1 = n_pt_max_integrals
 
@@ -117,8 +119,6 @@ double precision function ao_two_e_integral(i, j, k, l)
           enddo   ! q
         enddo    ! p
 
-      endif
-
     endif
 
   endif

src/basis_correction/51.basis_c.bats

@@ -10,8 +10,8 @@ function run() {
   qp set perturbation do_pt2 False
   qp set determinants n_det_max 8000
   qp set determinants n_states  1
-  qp set davidson threshold_davidson 1.e-10
+  qp set davidson_keywords threshold_davidson 1.e-10
-  qp set davidson n_states_diag 8
+  qp set davidson_keywords n_states_diag 8
   qp run fci 
   energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $1 $thresh

src/casscf_cipsi/50.casscf.bats

@@ -9,8 +9,8 @@ function run_stoch() {
   test_exe casscf || skip
   qp set perturbation do_pt2 True
   qp set determinants n_det_max $3
-  qp set davidson threshold_davidson 1.e-10
+  qp set davidson_keywords threshold_davidson 1.e-10
-  qp set davidson n_states_diag 4
+  qp set davidson_keywords n_states_diag 4
   qp run casscf | tee casscf.out 
   energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $1 $thresh

src/cis/20.cis.bats

@@ -9,7 +9,7 @@ function run() {
   qp set_file $1
   qp edit --check
   qp set determinants n_states  3
-  qp set davidson threshold_davidson 1.e-12
+  qp set davidson_keywords threshold_davidson 1.e-12
   qp set mo_two_e_ints io_mo_two_e_integrals Write
   qp set_frozen_core 
   qp run cis 
@@ -59,7 +59,7 @@ function run() {
 
 @test "ClO" { # 1.65582s 2.06465s
   [[ -n $TRAVIS ]] && skip
-  run clo.ezfio -534.263560525680 -534.256601571199 -534.062020844428
+  run clo.ezfio -534.2635737789097 -534.2566081298855 -534.0620070783308
 }
 
 @test "SO" { # 1.9667s 2.91234s
@@ -69,7 +69,7 @@ function run() {
 
 @test "OH" { # 2.201s 2.65573s
   [[ -n $TRAVIS ]] && skip
-  run oh.ezfio -75.4314648243896 -75.4254639668256 -75.2707675632313
+  run oh.ezfio -75.4314822573358 -75.4254733392003 -75.2707586997333
 }
 
 @test "H2O2" { # 2.27079s 3.07875s
@@ -109,7 +109,7 @@ function run() {
 
 @test "DHNO" { # 6.42976s 12.9899s
   [[ -n $TRAVIS ]] && skip
-  run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
+  run dhno.ezfio -130.447238897118 -130.357186843611 -130.219626716369
 }
 
 @test "CH4" { # 6.4969s 10.9157s
@@ -129,7 +129,7 @@ function run() {
 
 @test "[Cu(NH3)4]2+" { # 29.7711s  3.45478m
   [[ -n ${TRAVIS} ]] && skip
-  run  cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
+  run  cu_nh3_4_2plus.ezfio -1862.97958844302 -1862.92454785007 -1862.91130869967
 
 }
 

src/cisd/30.cisd.bats

@@ -8,10 +8,9 @@ function run() {
   test_exe cisd || skip
   qp edit --check
   qp set determinants n_states  2
-  qp set davidson threshold_davidson 1.e-12
+  qp set davidson_keywords threshold_davidson 1.e-12
-  qp set davidson n_states_diag 24
+  qp set davidson_keywords n_states_diag 24
-  qp run cis
+  qp run cisd
-  qp run cisd 
   energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
   energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
   eq $energy1 $1 $thresh
@@ -19,7 +18,7 @@ function run() {
 }
 
 
-@test "B-B" { # 
+@test "B-B" { #
   qp set_file b2_stretched.ezfio
   qp set_frozen_core
   run  -49.120607088648597 -49.055152453388231
@@ -34,7 +33,7 @@ function run() {
 @test "HBO" { # 4.42968s  19.6099s
   qp set_file hbo.ezfio
   qp set_frozen_core
-  run -100.2019254455993 -99.79484127741013 
+  run -100.2019254455993 -99.79484127741013
 }
 
 @test "HCO" { # 6.6077s 28.6801s
@@ -46,7 +45,7 @@ function run() {
 @test "H2O" { # 7.0651s 30.6642s
   qp set_file h2o.ezfio
   qp set_frozen_core
-  run -76.22975602077072 -75.80609108747208 
+  run -76.22975602077072 -75.80609108747208
 }
 
 
@@ -78,7 +77,7 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file oh.ezfio
   qp set_frozen_core
-  run -75.6087472926588 -75.5370393736601
+  run -75.6088105201621  -75.5370802925698
 }
 
 @test "CH4" { # 19.821s 1.38648m
@@ -105,8 +104,9 @@ function run() {
 @test "DHNO" { # 24.7077s 1.46487m
   [[ -n $TRAVIS ]] && skip
   qp set_file dhno.ezfio
-  qp set_mo_class --core="[1-7]" --act="[8-64]" 
+  qp set_mo_class --core="[1-7]" --act="[8-64]"
-  run -130.458814562403 -130.356308303681
+  run -130.4659881027444 -130.2692384198501
+#  run -130.458814562403 -130.356308303681
 }
 
 @test "H3COH" { # 24.7248s 1.85043m
@@ -120,7 +120,7 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file cu_nh3_4_2plus.ezfio
   qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
-  run -1862.98689579931  -1862.6883044626563
+  run -1862.98310702274  -1862.88506319755
 
 }
 
@@ -135,14 +135,14 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file c2h2.ezfio
   qp set_mo_class --act="[1-30]" --del="[31-36]"
-  run -12.3566731164213 -11.9495394759914 
+  run -12.3566731164213 -11.9495394759914
 }
 
 @test "ClO" { # 37.6949s
   [[ -n $TRAVIS ]] && skip
   qp set_file clo.ezfio
   qp set_frozen_core
-  run -534.5404021326773 -534.3818725793897 
+  run -534.540464615019  -534.381904487587
 }
 
 @test "F2" { # 45.2078s
@@ -155,7 +155,7 @@ function run() {
 @test "SO2" { # 47.6922s
   [[ -n $TRAVIS ]] && skip
   qp set_file so2.ezfio
-  qp set_mo_class --core="[1-8]" --act="[9-87]" 
+  qp set_mo_class --core="[1-8]" --act="[9-87]"
   run -41.5746738710350 -41.3800467740750
 }
 
@@ -177,7 +177,7 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file n2.ezfio
   qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
-  run -109.275693633982 -108.757794570948 
+  run -109.275693633982 -108.757794570948
 }
 
 @test "HCN" { # 133.8696s

src/dft_one_e/NEED

@@ -4,6 +4,4 @@ mo_one_e_ints
 mo_two_e_ints
 ao_one_e_ints
 ao_two_e_ints
-mo_two_e_erf_ints
-ao_two_e_erf_ints
 mu_of_r

src/dft_one_e/mu_erf_dft.irp.f

@@ -3,7 +3,7 @@ BEGIN_PROVIDER [double precision, mu_erf_dft]
  BEGIN_DOC
 ! range separation parameter used in RS-DFT. 
 ! 
-! It is set to mu_erf in order to be consistent with the module "ao_two_e_erf_ints"
+! It is set to mu_erf in order to be consistent with the module "hamiltonian"
  END_DOC
  mu_erf_dft = mu_erf
 

src/dummy/NEED

@@ -1,6 +1,5 @@
 ao_basis
 ao_one_e_ints
-ao_two_e_erf_ints
 ao_two_e_ints
 aux_quantities
 becke_numerical_grid
@@ -24,13 +23,13 @@ functionals
 generators_cas
 generators_full
 hartree_fock
+hamiltonian
 iterations
 kohn_sham
 kohn_sham_rs
 mo_basis
 mo_guess
 mo_one_e_ints
-mo_two_e_erf_ints
 mo_two_e_ints
 mpi
 nuclei

src/hamiltonian/EZFIO.cfg

@@ -0,0 +1,8 @@
+[mu_erf]
+type: double precision
+doc: cutting of the interaction in the range separated model
+interface: ezfio,provider,ocaml
+default: 0.5
+ezfio_name: mu_erf
+
+

src/hamiltonian/README.rst

@@ -0,0 +1,5 @@
+===========
+hamiltonian
+===========
+
+Parameters of the Hamiltonian.

src/kohn_sham_rs/61.rsks.bats

@@ -13,7 +13,7 @@ function run() {
   qp set scf_utils thresh_scf 1.e-10
   qp set dft_keywords exchange_functional $functional
   qp set dft_keywords correlation_functional $functional
-  qp set ao_two_e_erf_ints mu_erf 0.5 
+  qp set hamiltonian mu_erf 0.5 
   qp set becke_numerical_grid grid_type_sgn 1 
   qp_reset --mos $1 
   qp run rs_ks_scf 

src/mo_two_e_erf_ints/EZFIO.cfg

@@ -1,6 +0,0 @@
-[io_mo_two_e_integrals_erf]
-type: Disk_access
-doc: Read/Write MO integrals with the long range interaction from/to disk [    Write | Read | None ]
-interface: ezfio,provider,ocaml
-default: None
-

src/mo_two_e_erf_ints/NEED

@@ -1,3 +0,0 @@
-ao_two_e_erf_ints
-mo_two_e_ints
-mo_basis

src/mo_two_e_erf_ints/README.rst

@@ -1,20 +0,0 @@
-======================
-mo_two_e_erf_ints
-======================
-
-Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
-As they have 4 indices and many are zero, they are stored in a map, as defined
-in :file:`Utils/map_module.f90`.
-
-The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
-
-To fetch an |MO| integral, use
-`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
-
-The conventions are:
-
-* For |MO| integrals : <ij|kl> = <12|12>
-
-Be aware that it might not be the same conventions for |MO| and |AO| integrals.
-
-

src/mo_two_e_ints/EZFIO.cfg

@@ -17,3 +17,10 @@ doc: If `True`, computes all integrals except for the integrals having 3 or 4 vi
 interface: ezfio,provider,ocaml
 default: false
 
+[io_mo_two_e_integrals_erf]
+type: Disk_access
+doc: Read/Write MO integrals with the long range interaction from/to disk [    Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
+

src/mo_two_e_ints/mo_bi_integrals_erf.irp.f

@@ -55,7 +55,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ]
   if (write_mo_two_e_integrals_erf) then
     call ezfio_set_work_empty(.False.)
     call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
-    call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf("Read")
+    call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf("Read")
   endif
 
 END_PROVIDER

src/mo_two_e_ints/routines_save_integrals_erf.irp.f

@@ -4,7 +4,7 @@ subroutine save_erf_two_e_integrals_mo
  PROVIDE mo_two_e_integrals_erf_in_map
  call ezfio_set_work_empty(.False.)
  call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
- call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf('Read')
+ call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf('Read')
 end
 
 

src/non_h_ints_mu/jast_deriv.irp.f

@@ -57,7 +57,7 @@
         r2(2) = final_grid_points_extra(2,jpoint)
         r2(3) = final_grid_points_extra(3,jpoint)
 
-        call grad1_j12_mu(r1, r2, grad1_u2b)
+        call grad1_j12_mu(r2, r1, grad1_u2b)
 
         dx = grad1_u2b(1)
         dy = grad1_u2b(2)
@@ -100,7 +100,7 @@
 
         v1b_r2  = j1b_nucl(r2)
         u2b_r12 = j12_mu(r1, r2)
-        call grad1_j12_mu(r1, r2, grad1_u2b)
+        call grad1_j12_mu(r2, r1, grad1_u2b)
 
         dx = (grad1_u2b(1) * v1b_r1 + u2b_r12 * grad1_v1b(1)) * v1b_r2
         dy = (grad1_u2b(2) * v1b_r1 + u2b_r12 * grad1_v1b(2)) * v1b_r2

src/non_h_ints_mu/tc_integ_num.irp.f

@@ -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)
 

src/tc_scf/11.tc_scf.bats

@@ -8,15 +8,15 @@ function run_Ne() {
   rm -rf Ne_tc_scf
   echo Ne > Ne.xyz
   qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
-  qp run scf 
+  qp run scf
 
-  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set hamiltonian mu_erf 0.87
   qp set tc_keywords j1b_type 3
-  qp set tc_keywords j1b_pen [1.5] 
+  qp set tc_keywords j1b_pen [1.5]
-  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords bi_ortho True
   qp set tc_keywords test_cycle_tc True
 
-  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
   eref=-128.552134
   energy="$(qp get tc_scf bitc_energy)"
   eq $energy $eref 1e-6
@@ -24,22 +24,22 @@ function run_Ne() {
 
 
 @test "Ne" {
- run_Ne 
+ run_Ne
 }
 
 function run_C() {
   rm -rf C_tc_scf
   echo C  > C.xyz
   qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
-  qp run scf 
+  qp run scf
 
-  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set hamiltonian mu_erf 0.87
   qp set tc_keywords j1b_type 3
-  qp set tc_keywords j1b_pen [1.5] 
+  qp set tc_keywords j1b_pen [1.5]
-  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords bi_ortho True
   qp set tc_keywords test_cycle_tc True
 
-  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
   eref=-37.691254356408791
   energy="$(qp get tc_scf bitc_energy)"
   eq $energy $eref 1e-6
@@ -47,7 +47,7 @@ function run_C() {
 
 
 @test "C" {
- run_C 
+ run_C
 }
 
 
@@ -55,15 +55,15 @@ function run_O() {
   rm -rf O_tc_scf
   echo O  > O.xyz
   qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
-  qp run scf 
+  qp run scf
 
-  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set hamiltonian mu_erf 0.87
   qp set tc_keywords j1b_type 3
-  qp set tc_keywords j1b_pen [1.5] 
+  qp set tc_keywords j1b_pen [1.5]
-  qp set tc_keywords bi_ortho True 
+  qp set tc_keywords bi_ortho True
   qp set tc_keywords test_cycle_tc True
 
-  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
   eref=-74.814687229354590
   energy="$(qp get tc_scf bitc_energy)"
   eq $energy $eref 1e-6
@@ -71,7 +71,7 @@ function run_O() {
 
 
 @test "O" {
- run_O 
+ run_O
 }
 
 
@@ -79,16 +79,16 @@ function run_O() {
 function run_ch2() {
   rm -rf ch2_tc_scf
   cp ${QP_ROOT}/tests/input/ch2.xyz .
-  qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf 
+  qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
-  qp run scf 
+  qp run scf
 
-  qp set ao_two_e_erf_ints mu_erf 0.87
+  qp set hamiltonian mu_erf 0.87
   qp set tc_keywords j1b_type 3
   qp set tc_keywords j1b_pen '[1.5,10000,10000]'
   qp set tc_keywords bi_ortho True
   qp set tc_keywords test_cycle_tc True
 
-  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out 
+  qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
   eref=-38.903247818077737
   energy="$(qp get tc_scf bitc_energy)"
   eq $energy $eref 1e-6
@@ -96,6 +96,6 @@ function run_ch2() {
 
 
 @test "ch2" {
- run_ch2 
+ run_ch2
 }
 

src/tc_scf/fock_three_hermit.irp.f

@@ -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
 

src/tc_scf/rh_tcscf_diis.irp.f

@@ -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
+  etc_3e  = diag_three_elem_hf
-  if(three_body_h_tc) then
-    etc_3e = diag_three_elem_hf
-  endif
   !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
+    etc_3e  = diag_three_elem_hf
-    if(three_body_h_tc) then
-      etc_3e = diag_three_elem_hf
-    endif
     !tc_grad  = grad_non_hermit
     er_DIIS  = maxval(abs(FQS_SQF_mo))
     e_delta  = dabs(etc_tot - e_save)

src/tools/NEED

@@ -1,5 +1,4 @@
 fci
-mo_two_e_erf_ints
 aux_quantities
 hartree_fock
 two_body_rdm