mirror of
https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
This commit is contained in:
commit
b78bbda53b
2
external/irpf90
vendored
2
external/irpf90
vendored
@ -1 +1 @@
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Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
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Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
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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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@ -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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@ -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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@ -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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@ -9,25 +9,27 @@ subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1)
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integer(key_kind) :: p,q,r,s,i2
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p = min(i,k)
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r = max(i,k)
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p = p+ishft(r*r-r,-1)
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p = p+shiftr(r*r-r,1)
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q = min(j,l)
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s = max(j,l)
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q = q+ishft(s*s-s,-1)
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q = q+shiftr(s*s-s,1)
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i1 = min(p,q)
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i2 = max(p,q)
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i1 = i1+ishft(i2*i2-i2,-1)
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i1 = i1+shiftr(i2*i2-i2,1)
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end
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BEGIN_PROVIDER [ logical, mo_two_e_integrals_erf_in_map ]
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use map_module
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implicit none
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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BEGIN_DOC
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! If True, the map of MO two-electron integrals is provided
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END_DOC
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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double precision :: cpu_1, cpu_2, wall_1, wall_2
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PROVIDE mo_class
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real :: map_mb
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@ -55,7 +57,7 @@ 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)
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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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endif
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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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@ -128,7 +128,7 @@
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BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
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implicit none
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BEGIN_DOC
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! average value of mu(r) weighted with the total one-e density and divised by the number of electrons
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! average value of mu(r) weighted with the total one-e density and divided by the number of electrons
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!
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! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
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!
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@ -47,7 +47,7 @@
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call total_memory(mem)
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mem = max(1.d0, qp_max_mem - mem)
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n_double = mem * 1.d8
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n_blocks = min(n_double / (n_points_extra_final_grid * 4), 1.d0*n_points_final_grid)
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n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
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n_rest = int(mod(n_points_final_grid, n_blocks))
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n_pass = int((n_points_final_grid - n_rest) / n_blocks)
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@ -10,7 +10,7 @@ function run_Ne() {
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qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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@ -33,7 +33,7 @@ function run_C() {
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qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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@ -57,7 +57,7 @@ function run_O() {
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qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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@ -82,7 +82,7 @@ function run_ch2() {
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qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen '[1.5,10000,10000]'
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qp set tc_keywords bi_ortho True
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@ -95,7 +95,12 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf]
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if(.not. three_body_h_tc) then
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diag_three_elem_hf = 0.d0
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if(noL_standard) then
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PROVIDE noL_0e
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diag_three_elem_hf = noL_0e
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else
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diag_three_elem_hf = 0.d0
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endif
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else
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@ -71,10 +71,7 @@ subroutine rh_tcscf_diis()
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etc_tot = TC_HF_energy
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etc_1e = TC_HF_one_e_energy
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etc_2e = TC_HF_two_e_energy
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etc_3e = 0.d0
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if(three_body_h_tc) then
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etc_3e = diag_three_elem_hf
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endif
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etc_3e = diag_three_elem_hf
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!tc_grad = grad_non_hermit
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er_DIIS = maxval(abs(FQS_SQF_mo))
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e_delta = dabs(etc_tot - e_save)
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@ -202,10 +199,7 @@ subroutine rh_tcscf_diis()
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etc_tot = TC_HF_energy
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etc_1e = TC_HF_one_e_energy
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etc_2e = TC_HF_two_e_energy
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etc_3e = 0.d0
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if(three_body_h_tc) then
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etc_3e = diag_three_elem_hf
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endif
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etc_3e = diag_three_elem_hf
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!tc_grad = grad_non_hermit
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er_DIIS = maxval(abs(FQS_SQF_mo))
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e_delta = dabs(etc_tot - e_save)
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