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https://github.com/QuantumPackage/qp2.git
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Merge pull request #27 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
This commit is contained in:
AbdAmmar
GitHub
commit
4745c73c8f
@ -115,9 +115,7 @@ def get_l_module_descendant(d_child, l_module):
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except KeyError:
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print("Error: ", file=sys.stderr)
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print("`{0}` is not a submodule".format(module), file=sys.stderr)
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print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr)
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# pass
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sys.exit(1)
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raise
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return list(set(l))
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@ -52,7 +52,7 @@
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(A_center,B_center,power_A,power_B,&
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!$OMP overlap_y, overlap_z, overlap, &
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!$OMP alpha, beta,i,j,c,d_a_2,d_2,deriv_tmp, &
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!$OMP alpha, beta, n, l, i,j,c,d_a_2,d_2,deriv_tmp, &
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!$OMP overlap_x0,overlap_y0,overlap_z0) &
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!$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
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!$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 @@
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ao_two_e_erf_ints
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ao_two_e_ints
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mo_one_e_ints
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ao_many_one_e_ints
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dft_utils_in_r
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@ -1,13 +0,0 @@
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[io_ao_two_e_integrals_erf]
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type: Disk_access
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doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[mu_erf]
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type: double precision
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doc: cutting of the interaction in the range separated model
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interface: ezfio,provider,ocaml
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default: 0.5
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ezfio_name: mu_erf
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@ -1 +0,0 @@
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ao_two_e_ints
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@ -1,19 +0,0 @@
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======================
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ao_two_e_erf_ints
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======================
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Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in :file:`utils/map_module.f90`.
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The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
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To fetch an |AO| integral, use the
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`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
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The conventions are:
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* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
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@ -35,3 +35,15 @@ type: logical
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doc: Perform Cholesky decomposition of AO integrals
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interface: ezfio,provider,ocaml
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default: False
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[io_ao_two_e_integrals_erf]
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type: Disk_access
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doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[use_only_lr]
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type: logical
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doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
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interface: ezfio, provider, ocaml
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default: False
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@ -1,3 +1,4 @@
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hamiltonian
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ao_one_e_ints
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pseudo
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bitmask
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@ -90,7 +90,7 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_erf_in_map ]
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if (write_ao_two_e_integrals_erf) then
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
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call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf("Read")
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call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read')
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endif
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END_PROVIDER
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@ -4,7 +4,7 @@ subroutine save_erf_two_e_integrals_ao
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PROVIDE ao_two_e_integrals_erf_in_map
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
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call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf('Read')
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call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals_erf('Read')
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end
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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)
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
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double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
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double precision :: ao_two_e_integral_schwartz_accel
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double precision :: ao_two_e_integral_cosgtos
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double precision, external :: ao_two_e_integral_erf
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double precision, external :: ao_two_e_integral_cosgtos
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double precision, external :: ao_two_e_integral_schwartz_accel
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if(use_cosgtos) then
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@ -31,13 +31,15 @@ double precision function ao_two_e_integral(i, j, k, l)
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ao_two_e_integral = ao_two_e_integral_cosgtos(i, j, k, l)
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else
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else if (use_only_lr) then
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if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
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ao_two_e_integral = ao_two_e_integral_erf(i, j, k, l)
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else if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
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ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
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else
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else
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dim1 = n_pt_max_integrals
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@ -117,8 +119,6 @@ double precision function ao_two_e_integral(i, j, k, l)
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enddo ! q
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enddo ! p
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endif
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endif
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endif
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@ -10,8 +10,8 @@ function run() {
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qp set perturbation do_pt2 False
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qp set determinants n_det_max 8000
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qp set determinants n_states 1
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qp set davidson threshold_davidson 1.e-10
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qp set davidson n_states_diag 8
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qp set davidson_keywords threshold_davidson 1.e-10
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qp set davidson_keywords n_states_diag 8
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qp run fci
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energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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@ -9,8 +9,8 @@ function run_stoch() {
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test_exe casscf || skip
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qp set perturbation do_pt2 True
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qp set determinants n_det_max $3
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qp set davidson threshold_davidson 1.e-10
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qp set davidson n_states_diag 4
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qp set davidson_keywords threshold_davidson 1.e-10
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qp set davidson_keywords n_states_diag 4
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qp run casscf | tee casscf.out
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energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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@ -9,7 +9,7 @@ function run() {
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qp set_file $1
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qp edit --check
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qp set determinants n_states 3
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qp set davidson threshold_davidson 1.e-12
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qp set davidson_keywords threshold_davidson 1.e-12
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qp set mo_two_e_ints io_mo_two_e_integrals Write
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qp set_frozen_core
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qp run cis
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@ -59,7 +59,7 @@ function run() {
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@test "ClO" { # 1.65582s 2.06465s
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[[ -n $TRAVIS ]] && skip
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run clo.ezfio -534.263560525680 -534.256601571199 -534.062020844428
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run clo.ezfio -534.2635737789097 -534.2566081298855 -534.0620070783308
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}
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@test "SO" { # 1.9667s 2.91234s
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@ -69,7 +69,7 @@ function run() {
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@test "OH" { # 2.201s 2.65573s
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[[ -n $TRAVIS ]] && skip
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run oh.ezfio -75.4314648243896 -75.4254639668256 -75.2707675632313
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run oh.ezfio -75.4314822573358 -75.4254733392003 -75.2707586997333
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}
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@test "H2O2" { # 2.27079s 3.07875s
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@ -109,7 +109,7 @@ function run() {
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@test "DHNO" { # 6.42976s 12.9899s
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[[ -n $TRAVIS ]] && skip
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run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
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run dhno.ezfio -130.447238897118 -130.357186843611 -130.219626716369
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}
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@test "CH4" { # 6.4969s 10.9157s
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@ -129,7 +129,7 @@ function run() {
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@test "[Cu(NH3)4]2+" { # 29.7711s 3.45478m
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[[ -n ${TRAVIS} ]] && skip
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run cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
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run cu_nh3_4_2plus.ezfio -1862.97958844302 -1862.92454785007 -1862.91130869967
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}
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@ -8,9 +8,8 @@ function run() {
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test_exe cisd || skip
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qp edit --check
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qp set determinants n_states 2
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qp set davidson threshold_davidson 1.e-12
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qp set davidson n_states_diag 24
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qp run cis
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qp set davidson_keywords threshold_davidson 1.e-12
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qp set davidson_keywords n_states_diag 24
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qp run cisd
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energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
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energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
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@ -78,7 +77,7 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file oh.ezfio
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qp set_frozen_core
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run -75.6087472926588 -75.5370393736601
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run -75.6088105201621 -75.5370802925698
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}
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@test "CH4" { # 19.821s 1.38648m
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@ -106,7 +105,8 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file dhno.ezfio
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qp set_mo_class --core="[1-7]" --act="[8-64]"
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run -130.458814562403 -130.356308303681
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run -130.4659881027444 -130.2692384198501
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# run -130.458814562403 -130.356308303681
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}
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@test "H3COH" { # 24.7248s 1.85043m
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@ -120,7 +120,7 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file cu_nh3_4_2plus.ezfio
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qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
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run -1862.98689579931 -1862.6883044626563
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run -1862.98310702274 -1862.88506319755
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}
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@ -142,7 +142,7 @@ function run() {
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[[ -n $TRAVIS ]] && skip
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qp set_file clo.ezfio
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qp set_frozen_core
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run -534.5404021326773 -534.3818725793897
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run -534.540464615019 -534.381904487587
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}
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@test "F2" { # 45.2078s
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@ -4,6 +4,4 @@ mo_one_e_ints
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mo_two_e_ints
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ao_one_e_ints
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ao_two_e_ints
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mo_two_e_erf_ints
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ao_two_e_erf_ints
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mu_of_r
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@ -3,7 +3,7 @@ BEGIN_PROVIDER [double precision, mu_erf_dft]
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BEGIN_DOC
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! range separation parameter used in RS-DFT.
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!
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! It is set to mu_erf in order to be consistent with the module "ao_two_e_erf_ints"
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! It is set to mu_erf in order to be consistent with the module "hamiltonian"
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END_DOC
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mu_erf_dft = mu_erf
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@ -1,6 +1,5 @@
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ao_basis
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ao_one_e_ints
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ao_two_e_erf_ints
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ao_two_e_ints
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aux_quantities
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becke_numerical_grid
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@ -24,13 +23,13 @@ functionals
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generators_cas
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generators_full
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hartree_fock
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hamiltonian
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iterations
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kohn_sham
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kohn_sham_rs
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mo_basis
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mo_guess
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mo_one_e_ints
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mo_two_e_erf_ints
|
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mo_two_e_ints
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mpi
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nuclei
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8
src/hamiltonian/EZFIO.cfg
Normal file
8
src/hamiltonian/EZFIO.cfg
Normal file
@ -0,0 +1,8 @@
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[mu_erf]
|
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type: double precision
|
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doc: cutting of the interaction in the range separated model
|
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interface: ezfio,provider,ocaml
|
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default: 0.5
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ezfio_name: mu_erf
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|
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|
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0
src/hamiltonian/NEED
Normal file
0
src/hamiltonian/NEED
Normal file
5
src/hamiltonian/README.rst
Normal file
5
src/hamiltonian/README.rst
Normal file
@ -0,0 +1,5 @@
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===========
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hamiltonian
|
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===========
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Parameters of the Hamiltonian.
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@ -13,7 +13,7 @@ function run() {
|
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qp set scf_utils thresh_scf 1.e-10
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qp set dft_keywords exchange_functional $functional
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qp set dft_keywords correlation_functional $functional
|
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qp set ao_two_e_erf_ints mu_erf 0.5
|
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qp set hamiltonian mu_erf 0.5
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qp set becke_numerical_grid grid_type_sgn 1
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qp_reset --mos $1
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qp run rs_ks_scf
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|
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@ -1,6 +0,0 @@
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[io_mo_two_e_integrals_erf]
|
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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
|
||||
|
||||
@ -1,3 +0,0 @@
|
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ao_two_e_erf_ints
|
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mo_two_e_ints
|
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mo_basis
|
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@ -1,20 +0,0 @@
|
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======================
|
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mo_two_e_erf_ints
|
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======================
|
||||
|
||||
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
|
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`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.
|
||||
|
||||
|
||||
@ -17,3 +17,10 @@ doc: If `True`, computes all integrals except for the integrals having 3 or 4 vi
|
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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 ]
|
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if (write_mo_two_e_integrals_erf) then
|
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call ezfio_set_work_empty(.False.)
|
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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")
|
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf("Read")
|
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endif
|
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|
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END_PROVIDER
|
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@ -4,7 +4,7 @@ subroutine save_erf_two_e_integrals_mo
|
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PROVIDE mo_two_e_integrals_erf_in_map
|
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call ezfio_set_work_empty(.False.)
|
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
|
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call ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf('Read')
|
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf('Read')
|
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end
|
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|
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|
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@ -57,7 +57,7 @@
|
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r2(2) = final_grid_points_extra(2,jpoint)
|
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r2(3) = final_grid_points_extra(3,jpoint)
|
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|
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call grad1_j12_mu(r1, r2, grad1_u2b)
|
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call grad1_j12_mu(r2, r1, grad1_u2b)
|
||||
|
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dx = grad1_u2b(1)
|
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dy = grad1_u2b(2)
|
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@ -100,7 +100,7 @@
|
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|
||||
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
|
||||
|
||||
@ -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)
|
||||
|
||||
|
||||
@ -10,7 +10,7 @@ function run_Ne() {
|
||||
qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_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]
|
||||
qp set tc_keywords bi_ortho True
|
||||
@ -33,7 +33,7 @@ function run_C() {
|
||||
qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
|
||||
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
|
||||
@ -57,7 +57,7 @@ function run_O() {
|
||||
qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
|
||||
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
|
||||
@ -82,7 +82,7 @@ function run_ch2() {
|
||||
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
|
||||
|
||||
@ -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)
|
||||
|
||||
@ -1,5 +1,4 @@
|
||||
fci
|
||||
mo_two_e_erf_ints
|
||||
aux_quantities
|
||||
hartree_fock
|
||||
two_body_rdm
|
||||
|
||||
Loading…
Reference in New Issue
Block a user