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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 01:33:26 +02:00

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

Dev stable tc scf
This commit is contained in:
AbdAmmar 2023-10-28 00:19:13 +02:00 committed by GitHub
commit 4745c73c8f
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GPG Key ID: 4AEE18F83AFDEB23
40 changed files with 109 additions and 145 deletions

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@ -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)
# pass
sys.exit(1)
raise
return list(set(l))

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@ -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, &

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@ -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

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@ -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

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@ -1 +0,0 @@
ao_two_e_ints

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@ -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>

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@ -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

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

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@ -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

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@ -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

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@ -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 :: ao_two_e_integral_cosgtos
double precision, external :: ao_two_e_integral_erf
double precision, external :: 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

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@ -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 n_states_diag 8
qp set davidson_keywords threshold_davidson 1.e-10
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

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

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@ -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
}

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@ -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 n_states_diag 24
qp run cis
qp run cisd
qp set davidson_keywords threshold_davidson 1.e-12
qp set davidson_keywords n_states_diag 24
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]"
run -130.458814562403 -130.356308303681
qp set_mo_class --core="[1-7]" --act="[8-64]"
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

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@ -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

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@ -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

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@ -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

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@ -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

0
src/hamiltonian/NEED Normal file
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@ -0,0 +1,5 @@
===========
hamiltonian
===========
Parameters of the Hamiltonian.

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@ -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

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@ -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

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

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@ -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.

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@ -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

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@ -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

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@ -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

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@ -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

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@ -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)

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@ -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 bi_ortho True
qp set tc_keywords j1b_pen [1.5]
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 bi_ortho True
qp set tc_keywords j1b_pen [1.5]
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 bi_ortho True
qp set tc_keywords j1b_pen [1.5]
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 run scf
qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_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
}

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@ -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

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@ -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)

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