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add mo localization
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97
src/mo_localization/84.mo_localization.bats
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97
src/mo_localization/84.mo_localization.bats
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#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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zero () {
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if [ -z "$1" ]; then echo 0.0; else echo $1; fi
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}
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function run() {
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thresh1=1e-10
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thresh2=1e-12
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thresh3=1e-4
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test_exe scf || skip
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qp set_file $1
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qp edit --check
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qp reset -d
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qp set_frozen_core
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qp set localization localization_method boys
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file="$(echo $1 | sed 's/.ezfio//g')"
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energy="$(cat $1/hartree_fock/energy)"
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fb_err1="$(qp run debug_gradient_loc | grep 'Max error' | tail -n 1 | awk '{print $3}')"
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fb_err2="$(qp run debug_hessian_loc | grep 'Max error' | tail -n 1 | awk '{print $3}')"
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qp run localization > $file.loc.out
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fb_energy="$(qp run print_energy | grep -A 1 'Nuclear repulsion energy' | tail -n 1 )"
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fb_c="$(cat $file.loc.out | grep 'Criterion:Core' | tail -n 1 | awk '{print $3}')i"
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fb_i="$(cat $file.loc.out | grep 'Criterion:Inactive' | tail -n 1 | awk '{print $3}')"
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fb_a="$(cat $file.loc.out | grep 'Criterion:Active' | tail -n 1 | awk '{print $3}')"
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fb_v="$(cat $file.loc.out | grep 'Criterion:Virtual' | tail -n 1 | awk '{print $3}')"
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qp reset -a
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qp run scf
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qp set_frozen_core
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qp set localization localization_method pipek
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pm_err1="$(qp run debug_gradient_loc | grep 'Max error' | tail -n 1 | awk '{print $3}')"
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pm_err2="$(qp run debug_hessian_loc | grep 'Max error' | tail -n 1 | awk '{print $3}')"
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qp run localization > $file.loc.out
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pm_c="$(cat $file.loc.out | grep 'Criterion:Core' | tail -n 1 | awk '{print $3}')i"
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pm_i="$(cat $file.loc.out | grep 'Criterion:Inactive' | tail -n 1 | awk '{print $3}')"
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pm_a="$(cat $file.loc.out | grep 'Criterion:Active' | tail -n 1 | awk '{print $3}')"
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pm_v="$(cat $file.loc.out | grep 'Criterion:Virtual' | tail -n 1 | awk '{print $3}')"
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pm_energy="$(qp run print_energy | grep -A 1 'Nuclear repulsion energy' | tail -n 1 )"
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qp set localization localization_method boys
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qp reset -a
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qp run scf
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qp set_frozen_core
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eq $energy $fb_energy $thresh1
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eq $fb_err1 0.0 $thresh2
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eq $fb_err2 0.0 $thresh2
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eq $energy $pm_energy $thresh1
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eq $pm_err1 0.0 $thresh2
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eq $pm_err2 0.0 $thresh2
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fb_c=$(zero $fb_c)
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fb_i=$(zero $fb_i)
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fb_a=$(zero $fb_a)
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fb_v=$(zero $fb_v)
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pm_c=$(zero $pm_c)
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pm_i=$(zero $pm_i)
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pm_a=$(zero $pm_a)
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pm_v=$(zero $pm_v)
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eq $fb_c $2 $thresh3
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eq $fb_i $3 $thresh3
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eq $fb_a $4 $thresh3
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eq $fb_v $5 $thresh3
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eq $pm_c $6 $thresh3
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eq $pm_i $7 $thresh3
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eq $pm_a $8 $thresh3
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eq $pm_v $9 $thresh3
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}
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@test "b2_stretched" {
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run b2_stretched.ezfio -32.1357551678876 -47.0041982094667 0.0 -223.470015856259 -1.99990778964451 -2.51376723927071 0.0 -12.8490602539275
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}
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@test "clo" {
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run clo.ezfio -44.1624001765291 -32.4386660941387 0.0 -103.666309287187 -5.99985418946811 -5.46871580225222 0.0 -20.2480064922275
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}
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@test "clf" {
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run clf.ezfio -47.5143398826967 -35.7206886315104 0.0 -107.043029033468 -5.99994222062230 -6.63916513458470 0.0 -19.7035159913484
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}
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@test "h2o2" {
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run h2o2.ezfio -7.76848143170524 -30.9694344369829 0.0 -175.898343829453 -1.99990497554575 -5.62980322957485 0.0 -33.5699813186666
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}
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@test "h2o" {
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run h2o.ezfio 0.0 -2.52317434969591 0.0 -45.3136377925359 0.0 -3.01248365356981 0.0 -22.4470831240924
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}
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@test "h3coh" {
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run h3coh.ezfio -3.66763692804590 -24.0463089480870 0.0 -111.485948435075 -1.99714061342078 -4.89242181322988 0.0 -23.6405412057679
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}
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@test "n2h4" {
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run n2h4.ezfio -7.46608163002070 -35.7632174051822 0.0 -305.913449004632 -1.99989326143356 -4.62496615892268 0.0 -51.5171904685553
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}
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54
src/mo_localization/EZFIO.cfg
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54
src/mo_localization/EZFIO.cfg
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@ -0,0 +1,54 @@
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[localization_method]
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type: character*(32)
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doc: Method for the orbital localization. boys: Foster-Boys, pipek: Pipek-Mezey.
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interface: ezfio,provider,ocaml
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default: boys
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[localization_max_nb_iter]
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type: integer
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doc: Maximal number of iterations for the orbital localization.
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interface: ezfio,provider,ocaml
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default: 1000
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[localization_use_hessian]
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type: logical
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doc: If true, it uses the trust region algorithm with the gradient and the diagonal of the hessian. Else it computes the rotation between each pair of MOs that should be applied to maximize/minimize the localization criterion. The last option is not easy to converge.
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interface: ezfio,provider,ocaml
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default: true
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[auto_mo_class]
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type: logical
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doc: If true, set automatically the classes.
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interface: ezfio,provider,ocaml
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default: true
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[thresh_loc_max_elem_grad]
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type: double precision
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doc: Threshold for the convergence, the localization exits when the largest element in the gradient is smaller than thresh_localization_max_elem_grad.
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[kick_in_mos]
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type: logical
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doc: If True, it applies a rotation of an angle angle_pre_rot between the MOs of a same mo_class before the localization.
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interface: ezfio,provider,ocaml
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default: true
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[angle_pre_rot]
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type: double precision
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doc: To define the angle for the rotation of the MOs before the localization (in rad).
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interface: ezfio,provider,ocaml
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default: 0.1
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[sort_mos_by_e]
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type: logical
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doc: If True, the MOs are sorted using the diagonal elements of the Fock matrix.
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interface: ezfio,provider,ocaml
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default: false
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[debug_hf]
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type: logical
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doc: If True, prints the HF energy before/after the different steps of the localization. Only for debugging.
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interface: ezfio,provider,ocaml
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default: false
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3
src/mo_localization/NEED
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3
src/mo_localization/NEED
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hartree_fock
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utils_trust_region
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determinants
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113
src/mo_localization/README.md
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113
src/mo_localization/README.md
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# Orbital localisation
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To localize the MOs:
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```
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qp run localization
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```
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By default, the different otbital classes are automatically set by splitting
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the orbitales in the following classes:
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- Core -> Core
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- Active, doubly occupied -> Inactive
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- Active, singly occupied -> Active
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- Active, empty -> Virtual
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- Deleted -> Deleted
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The orbitals will be localized among each class, excpect the deleted ones.
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If you want to choose another splitting, you can set
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```
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qp set mo_localization auto_mo_class false
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```
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and define the classes with
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```
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qp set_mo_class -c [] -a [] -v [] -i [] -d []
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```
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for more information
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```
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qp set_mo_class -q
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```
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We don't care about the name of the
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mo classes. The algorithm just localizes all the MOs of
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a given class between them, for all the classes, except the deleted MOs.
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If you are using the last option don't forget to reset the initial mo classes
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after the localization.
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Before the localization, a kick is done for each mo class
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(except the deleted ones) to break the MOs. This is done by
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doing a given rotation between the MOs.
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This feature can be removed by setting:
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```
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qp set localization kick_in_mos false
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```
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and the default angle for the rotation can be changed with:
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```
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qp set localization angle_pre_rot 1e-3 # or something else
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```
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After the localization, the MOs of each class (except the deleted ones)
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can be sorted between them using the diagonal elements of
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the fock matrix with:
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```
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qp set localization sort_mos_by_e true
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```
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You can check the Hartree-Fock energy before/during/after the localization
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by putting (only for debugging):
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```
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qp set localization debug_hf true
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```
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## Foster-Boys & Pipek-Mezey
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Foster-Boys:
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```
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qp set localization localization_method boys
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```
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Pipek-Mezey:
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```
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qp set localization localization_method pipek
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```
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# Break the spatial symmetry of the MOs
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This program work exactly as the localization.
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To break the spatial symmetry of the MOs:
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```
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qp run break_spatial_sym
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```
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The default angle for the rotations is too big for this kind of
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application, a value between 1e-3 and 1e-6 should break the spatial
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symmetry with just a small change in the energy:
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```
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qp set localization angle_pre_rot 1e-3
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```
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# With or without hessian + trust region
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With hessian + trust region
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```
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qp set localization localisation_use_hessian true
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```
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It uses the trust region algorithm with the diagonal of the hessian of the
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localization criterion with respect to the MO rotations.
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Without the hessian and the trust region
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```
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qp set localization localisation_use_hessian false
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```
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By doing so it does not require to store the hessian but the
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convergence is not easy, in particular for virtual MOs.
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It seems that it not possible to converge with Pipek-Mezey
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localization with this approach.
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# Parameters
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Some other parameters are available for the localization (qp edit for more details).
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# Tests
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```
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qp test
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```
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# Org files
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The org files are stored in the directory org in order to avoid overwriting on user changes.
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The org files can be modified, to export the change to the source code, run
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```
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./TANGLE_org_mode.sh
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mv *.irp.f ../.
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```
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27
src/mo_localization/break_spatial_sym.irp.f
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27
src/mo_localization/break_spatial_sym.irp.f
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@ -0,0 +1,27 @@
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! ! A small program to break the spatial symmetry of the MOs.
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! ! You have to defined your MO classes or set security_mo_class to false
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! ! with:
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! ! qp set orbital_optimization security_mo_class false
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! ! The default angle for the rotations is too big for this kind of
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! ! application, a value between 1e-3 and 1e-6 should break the spatial
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! ! symmetry with just a small change in the energy.
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program break_spatial_sym
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!BEGIN_DOC
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! Break the symmetry of the MOs with a rotation
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!END_DOC
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implicit none
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kick_in_mos = .True.
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TOUCH kick_in_mos
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call set_classes_loc
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call apply_pre_rotation
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call unset_classes_loc
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end
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65
src/mo_localization/debug_gradient_loc.irp.f
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65
src/mo_localization/debug_gradient_loc.irp.f
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@ -0,0 +1,65 @@
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program debug_gradient_loc
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!BEGIN_DOC
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! Check if the gradient is correct
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!END_DOC
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implicit none
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integer :: list_size, n
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integer, allocatable :: list(:)
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double precision, allocatable :: v_grad(:), v_grad2(:)
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double precision :: norm, max_elem, threshold, max_error
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integer :: i, nb_error
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threshold = 1d-12
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list_size = dim_list_act_orb
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allocate(list(list_size))
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list = list_act
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n = list_size*(list_size-1)/2
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allocate(v_grad(n),v_grad2(n))
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if (localization_method == 'boys') then
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print*,'Foster-Boys'
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call gradient_FB(n,list_size,list,v_grad,max_elem,norm)
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call gradient_FB_omp(n,list_size,list,v_grad2,max_elem,norm)
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elseif (localization_method == 'pipek') then
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print*,'Pipek-Mezey'
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call gradient_PM(n,list_size,list,v_grad,max_elem,norm)
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call gradient_PM(n,list_size,list,v_grad2,max_elem,norm)
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else
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print*,'Unknown localization_method, please select boys or pipek'
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call abort
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endif
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do i = 1, n
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print*,i,v_grad(i)
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enddo
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v_grad = v_grad - v_grad2
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nb_error = 0
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max_elem = 0d0
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do i = 1, n
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if (dabs(v_grad(i)) > threshold) then
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print*,v_grad(i)
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nb_error = nb_error + 1
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if (dabs(v_grad(i)) > max_elem) then
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max_elem = v_grad(i)
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endif
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endif
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enddo
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print*,'Threshold error', threshold
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print*, 'Nb error', nb_error
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print*,'Max error', max_elem
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deallocate(v_grad,v_grad2)
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end
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65
src/mo_localization/debug_hessian_loc.irp.f
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65
src/mo_localization/debug_hessian_loc.irp.f
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program debug_hessian_loc
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!BEGIN_DOC
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! Check if the hessian is correct
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!END_DOC
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implicit none
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integer :: list_size, n
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integer, allocatable :: list(:)
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double precision, allocatable :: H(:), H2(:)
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double precision :: threshold, max_error, max_elem
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integer :: i, nb_error
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threshold = 1d-12
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list_size = dim_list_act_orb
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allocate(list(list_size))
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list = list_act
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n = list_size*(list_size-1)/2
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allocate(H(n),H2(n))
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if (localization_method == 'boys') then
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print*,'Foster-Boys'
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call hessian_FB(n,list_size,list,H)
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call hessian_FB_omp(n,list_size,list,H2)
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elseif(localization_method == 'pipek') then
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print*,'Pipek-Mezey'
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call hessian_PM(n,list_size,list,H)
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call hessian_PM(n,list_size,list,H2)
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else
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print*,'Unknown localization_method, please select boys or pipek'
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call abort
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endif
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do i = 1, n
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print*,i,H(i)
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enddo
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H = H - H2
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nb_error = 0
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max_elem = 0d0
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do i = 1, n
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if (dabs(H(i)) > threshold) then
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print*,H(i)
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nb_error = nb_error + 1
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if (dabs(H(i)) > max_elem) then
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max_elem = H(i)
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endif
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endif
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enddo
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print*,'Threshold error', threshold
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print*, 'Nb error', nb_error
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print*,'Max error', max_elem
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deallocate(H,H2)
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end
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16
src/mo_localization/kick_the_mos.irp.f
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16
src/mo_localization/kick_the_mos.irp.f
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program kick_the_mos
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!BEGIN_DOC
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! To do a small rotation of the MOs
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!END_DOC
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implicit none
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kick_in_mos = .True.
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TOUCH kick_in_mos
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call set_classes_loc
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call apply_pre_rotation
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call unset_classes_loc
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end
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520
src/mo_localization/localization.irp.f
Normal file
520
src/mo_localization/localization.irp.f
Normal file
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program localization
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implicit none
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|
||||
call set_classes_loc
|
||||
call run_localization
|
||||
call unset_classes_loc
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
! Variables:
|
||||
! | pre_rot(mo_num, mo_num) | double precision | Matrix for the pre rotation |
|
||||
! | R(mo_num,mo_num) | double precision | Rotation matrix |
|
||||
! | tmp_R(:,:) | double precision | Rottation matrix in a subsapce |
|
||||
! | prev_mos(ao_num, mo_num) | double precision | Previous mo_coef |
|
||||
! | spatial_extent(mo_num) | double precision | Spatial extent of the orbitals |
|
||||
! | criterion | double precision | Localization criterion |
|
||||
! | prev_criterion | double precision | Previous criterion |
|
||||
! | criterion_model | double precision | Estimated next criterion |
|
||||
! | rho | double precision | Ratio to measure the agreement between the model |
|
||||
! | | | and the reality |
|
||||
! | delta | double precision | Radisu of the trust region |
|
||||
! | norm_grad | double precision | Norm of the gradient |
|
||||
! | info | integer | for dsyev from Lapack |
|
||||
! | max_elem | double precision | maximal element in the gradient |
|
||||
! | v_grad(:) | double precision | Gradient |
|
||||
! | H(:,:) | double precision | Hessian (diagonal) |
|
||||
! | e_val(:) | double precision | Eigenvalues of the hessian |
|
||||
! | W(:,:) | double precision | Eigenvectors of the hessian |
|
||||
! | tmp_x(:) | double precision | Step in 1D (in a subaspace) |
|
||||
! | tmp_m_x(:,:) | double precision | Step in 2D (in a subaspace) |
|
||||
! | tmp_list(:) | double precision | List of MOs in a mo_class |
|
||||
! | i,j,k | integer | Indexes in the full MO space |
|
||||
! | tmp_i, tmp_j, tmp_k | integer | Indexes in a subspace |
|
||||
! | l | integer | Index for the mo_class |
|
||||
! | key(:) | integer | Key to sort the eigenvalues of the hessian |
|
||||
! | nb_iter | integer | Number of iterations |
|
||||
! | must_exit | logical | To exit the trust region loop |
|
||||
! | cancel_step | logical | To cancel a step |
|
||||
! | not_*converged | logical | To localize the different mo classes |
|
||||
! | t* | double precision | To measure the time |
|
||||
! | n | integer | mo_num*(mo_num-1)/2, number of orbital parameters |
|
||||
! | tmp_n | integer | dim_subspace*(dim_subspace-1)/2 |
|
||||
! | | | Number of dimension in the subspace |
|
||||
|
||||
! Variables in qp_edit for the localization:
|
||||
! | localization_method |
|
||||
! | localization_max_nb_iter |
|
||||
! | default_mo_class |
|
||||
! | thresh_loc_max_elem_grad |
|
||||
! | kick_in_mos |
|
||||
! | angle_pre_rot |
|
||||
|
||||
! + all the variables for the trust region
|
||||
|
||||
! Cf. qp_edit orbital optimization
|
||||
|
||||
|
||||
subroutine run_localization
|
||||
|
||||
include 'pi.h'
|
||||
|
||||
BEGIN_DOC
|
||||
! Orbital localization
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
! Variables
|
||||
double precision, allocatable :: pre_rot(:,:), R(:,:)
|
||||
double precision, allocatable :: prev_mos(:,:), spatial_extent(:), tmp_R(:,:)
|
||||
double precision :: criterion, norm_grad
|
||||
integer :: i,j,k,l,p, tmp_i, tmp_j, tmp_k
|
||||
integer :: info
|
||||
integer :: n, tmp_n, tmp_list_size
|
||||
double precision, allocatable :: v_grad(:), H(:), tmp_m_x(:,:), tmp_x(:),W(:),e_val(:)
|
||||
double precision :: max_elem, t1, t2, t3, t4, t5, t6
|
||||
integer, allocatable :: tmp_list(:), key(:)
|
||||
double precision :: prev_criterion, rho, delta, criterion_model
|
||||
integer :: nb_iter, nb_sub_iter
|
||||
logical :: not_converged, not_core_converged
|
||||
logical :: not_act_converged, not_inact_converged, not_virt_converged
|
||||
logical :: use_trust_region, must_exit, cancel_step,enforce_step_cancellation
|
||||
|
||||
n = mo_num*(mo_num-1)/2
|
||||
|
||||
! Allocation
|
||||
allocate(spatial_extent(mo_num))
|
||||
allocate(pre_rot(mo_num, mo_num), R(mo_num, mo_num))
|
||||
allocate(prev_mos(ao_num, mo_num))
|
||||
|
||||
! Locality before the localization
|
||||
call compute_spatial_extent(spatial_extent)
|
||||
|
||||
! Choice of the method
|
||||
print*,''
|
||||
print*,'Localization method:',localization_method
|
||||
if (localization_method == 'boys') then
|
||||
print*,'Foster-Boys localization'
|
||||
elseif (localization_method == 'pipek') then
|
||||
print*,'Pipek-Mezey localization'
|
||||
else
|
||||
print*,'Unknown localization_method, please select boys or pipek'
|
||||
call abort
|
||||
endif
|
||||
print*,''
|
||||
|
||||
! Localization criterion (FB, PM, ...) for each mo_class
|
||||
print*,'### Before the pre rotation'
|
||||
|
||||
! Debug
|
||||
if (debug_hf) then
|
||||
print*,'HF energy:', HF_energy
|
||||
endif
|
||||
|
||||
do l = 1, 4
|
||||
if (l==1) then ! core
|
||||
tmp_list_size = dim_list_core_orb
|
||||
elseif (l==2) then ! act
|
||||
tmp_list_size = dim_list_act_orb
|
||||
elseif (l==3) then ! inact
|
||||
tmp_list_size = dim_list_inact_orb
|
||||
else ! virt
|
||||
tmp_list_size = dim_list_virt_orb
|
||||
endif
|
||||
|
||||
! Allocation tmp array
|
||||
allocate(tmp_list(tmp_list_size))
|
||||
|
||||
! To give the list of MOs in a mo_class
|
||||
if (l==1) then ! core
|
||||
tmp_list = list_core
|
||||
elseif (l==2) then
|
||||
tmp_list = list_act
|
||||
elseif (l==3) then
|
||||
tmp_list = list_inact
|
||||
else
|
||||
tmp_list = list_virt
|
||||
endif
|
||||
|
||||
if (tmp_list_size >= 2) then
|
||||
call criterion_localization(tmp_list_size, tmp_list,criterion)
|
||||
print*,'Criterion:', criterion, mo_class(tmp_list(1))
|
||||
endif
|
||||
|
||||
deallocate(tmp_list)
|
||||
|
||||
enddo
|
||||
|
||||
! Debug
|
||||
!print*,'HF', HF_energy
|
||||
|
||||
! Loc
|
||||
|
||||
! Pre rotation, to give a little kick in the MOs
|
||||
call apply_pre_rotation()
|
||||
|
||||
! Criterion after the pre rotation
|
||||
! Localization criterion (FB, PM, ...) for each mo_class
|
||||
print*,'### After the pre rotation'
|
||||
|
||||
! Debug
|
||||
if (debug_hf) then
|
||||
touch mo_coef
|
||||
print*,'HF energy:', HF_energy
|
||||
endif
|
||||
|
||||
do l = 1, 4
|
||||
if (l==1) then ! core
|
||||
tmp_list_size = dim_list_core_orb
|
||||
elseif (l==2) then ! act
|
||||
tmp_list_size = dim_list_act_orb
|
||||
elseif (l==3) then ! inact
|
||||
tmp_list_size = dim_list_inact_orb
|
||||
else ! virt
|
||||
tmp_list_size = dim_list_virt_orb
|
||||
endif
|
||||
|
||||
if (tmp_list_size >= 2) then
|
||||
! Allocation tmp array
|
||||
allocate(tmp_list(tmp_list_size))
|
||||
|
||||
! To give the list of MOs in a mo_class
|
||||
if (l==1) then ! core
|
||||
tmp_list = list_core
|
||||
elseif (l==2) then
|
||||
tmp_list = list_act
|
||||
elseif (l==3) then
|
||||
tmp_list = list_inact
|
||||
else
|
||||
tmp_list = list_virt
|
||||
endif
|
||||
|
||||
call criterion_localization(tmp_list_size, tmp_list,criterion)
|
||||
print*,'Criterion:', criterion, trim(mo_class(tmp_list(1)))
|
||||
|
||||
deallocate(tmp_list)
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
! Debug
|
||||
!print*,'HF', HF_energy
|
||||
|
||||
print*,''
|
||||
print*,'========================'
|
||||
print*,' Orbital localization'
|
||||
print*,'========================'
|
||||
print*,''
|
||||
|
||||
!Initialization
|
||||
not_converged = .TRUE.
|
||||
|
||||
! To do the localization only if there is at least 2 MOs
|
||||
if (dim_list_core_orb >= 2) then
|
||||
not_core_converged = .TRUE.
|
||||
else
|
||||
not_core_converged = .FALSE.
|
||||
endif
|
||||
|
||||
if (dim_list_act_orb >= 2) then
|
||||
not_act_converged = .TRUE.
|
||||
else
|
||||
not_act_converged = .FALSE.
|
||||
endif
|
||||
|
||||
if (dim_list_inact_orb >= 2) then
|
||||
not_inact_converged = .TRUE.
|
||||
else
|
||||
not_inact_converged = .FALSE.
|
||||
endif
|
||||
|
||||
if (dim_list_virt_orb >= 2) then
|
||||
not_virt_converged = .TRUE.
|
||||
else
|
||||
not_virt_converged = .FALSE.
|
||||
endif
|
||||
|
||||
! Loop over the mo_classes
|
||||
do l = 1, 4
|
||||
|
||||
if (l==1) then ! core
|
||||
not_converged = not_core_converged
|
||||
tmp_list_size = dim_list_core_orb
|
||||
elseif (l==2) then ! act
|
||||
not_converged = not_act_converged
|
||||
tmp_list_size = dim_list_act_orb
|
||||
elseif (l==3) then ! inact
|
||||
not_converged = not_inact_converged
|
||||
tmp_list_size = dim_list_inact_orb
|
||||
else ! virt
|
||||
not_converged = not_virt_converged
|
||||
tmp_list_size = dim_list_virt_orb
|
||||
endif
|
||||
|
||||
! Next iteration if converged = true
|
||||
if (.not. not_converged) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
! Allocation tmp array
|
||||
allocate(tmp_list(tmp_list_size))
|
||||
|
||||
! To give the list of MOs in a mo_class
|
||||
if (l==1) then ! core
|
||||
tmp_list = list_core
|
||||
elseif (l==2) then
|
||||
tmp_list = list_act
|
||||
elseif (l==3) then
|
||||
tmp_list = list_inact
|
||||
else
|
||||
tmp_list = list_virt
|
||||
endif
|
||||
|
||||
! Display
|
||||
if (not_converged) then
|
||||
print*,''
|
||||
print*,'###', trim(mo_class(tmp_list(1))), 'MOs ###'
|
||||
print*,''
|
||||
endif
|
||||
|
||||
! Size for the 2D -> 1D transformation
|
||||
tmp_n = tmp_list_size * (tmp_list_size - 1)/2
|
||||
|
||||
! Without hessian + trust region
|
||||
if (.not. localization_use_hessian) then
|
||||
|
||||
! Allocation of temporary arrays
|
||||
allocate(v_grad(tmp_n), tmp_m_x(tmp_list_size, tmp_list_size))
|
||||
allocate(tmp_R(tmp_list_size, tmp_list_size), tmp_x(tmp_n))
|
||||
|
||||
! Criterion
|
||||
call criterion_localization(tmp_list_size, tmp_list, prev_criterion)
|
||||
|
||||
! Init
|
||||
nb_iter = 0
|
||||
delta = 1d0
|
||||
|
||||
!Loop
|
||||
do while (not_converged)
|
||||
|
||||
print*,''
|
||||
print*,'***********************'
|
||||
print*,'Iteration', nb_iter
|
||||
print*,'***********************'
|
||||
print*,''
|
||||
|
||||
! Angles of rotation
|
||||
call theta_localization(tmp_list, tmp_list_size, tmp_m_x, max_elem)
|
||||
tmp_m_x = - tmp_m_x * delta
|
||||
|
||||
! Rotation submatrix
|
||||
call rotation_matrix(tmp_m_x, tmp_list_size, tmp_R, tmp_list_size, tmp_list_size, &
|
||||
info, enforce_step_cancellation)
|
||||
|
||||
! To ensure that the rotation matrix is unitary
|
||||
if (enforce_step_cancellation) then
|
||||
print*, 'Step cancellation, too large error in the rotation matrix'
|
||||
delta = delta * 0.5d0
|
||||
cycle
|
||||
else
|
||||
delta = min(delta * 2d0, 1d0)
|
||||
endif
|
||||
|
||||
! Full rotation matrix and application of the rotation
|
||||
call sub_to_full_rotation_matrix(tmp_list_size, tmp_list, tmp_R, R)
|
||||
call apply_mo_rotation(R, prev_mos)
|
||||
|
||||
! Update the needed data
|
||||
call update_data_localization()
|
||||
|
||||
! New criterion
|
||||
call criterion_localization(tmp_list_size, tmp_list, criterion)
|
||||
print*,'Criterion:', trim(mo_class(tmp_list(1))), nb_iter, criterion
|
||||
print*,'Max elem :', max_elem
|
||||
print*,'Delta :', delta
|
||||
|
||||
nb_iter = nb_iter + 1
|
||||
|
||||
! Exit
|
||||
if (nb_iter >= localization_max_nb_iter .or. dabs(max_elem) < thresh_loc_max_elem_grad) then
|
||||
not_converged = .False.
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Save the changes
|
||||
call update_data_localization()
|
||||
call save_mos()
|
||||
TOUCH mo_coef
|
||||
|
||||
! Deallocate
|
||||
deallocate(v_grad, tmp_m_x, tmp_list)
|
||||
deallocate(tmp_R, tmp_x)
|
||||
|
||||
! Trust region
|
||||
else
|
||||
|
||||
! Allocation of temporary arrays
|
||||
allocate(v_grad(tmp_n), H(tmp_n), tmp_m_x(tmp_list_size, tmp_list_size))
|
||||
allocate(tmp_R(tmp_list_size, tmp_list_size))
|
||||
allocate(tmp_x(tmp_n), W(tmp_n), e_val(tmp_n), key(tmp_n))
|
||||
|
||||
! ### Initialization ###
|
||||
delta = 0d0 ! can be deleted (normally)
|
||||
nb_iter = 0 ! Must start at 0 !!!
|
||||
rho = 0.5d0 ! Must be 0.5
|
||||
|
||||
! Compute the criterion before the loop
|
||||
call criterion_localization(tmp_list_size, tmp_list, prev_criterion)
|
||||
|
||||
! Loop until the convergence
|
||||
do while (not_converged)
|
||||
|
||||
print*,''
|
||||
print*,'***********************'
|
||||
print*,'Iteration', nb_iter
|
||||
print*,'***********************'
|
||||
print*,''
|
||||
|
||||
! Gradient
|
||||
call gradient_localization(tmp_n, tmp_list_size, tmp_list, v_grad, max_elem, norm_grad)
|
||||
! Diagonal hessian
|
||||
call hessian_localization(tmp_n, tmp_list_size, tmp_list, H)
|
||||
|
||||
! Diagonalization of the diagonal hessian by hands
|
||||
!call diagonalization_hessian(tmp_n,H,e_val,w)
|
||||
do i = 1, tmp_n
|
||||
e_val(i) = H(i)
|
||||
enddo
|
||||
|
||||
! Key list for dsort
|
||||
do i = 1, tmp_n
|
||||
key(i) = i
|
||||
enddo
|
||||
|
||||
! Sort of the eigenvalues
|
||||
call dsort(e_val, key, tmp_n)
|
||||
|
||||
! Eigenvectors
|
||||
W = 0d0
|
||||
do i = 1, tmp_n
|
||||
W(i) = dble(key(i))
|
||||
enddo
|
||||
|
||||
! To enter in the loop just after
|
||||
cancel_step = .True.
|
||||
nb_sub_iter = 0
|
||||
|
||||
! Loop to reduce the trust radius until the criterion decreases and rho >= thresh_rho
|
||||
do while (cancel_step)
|
||||
print*,'-----------------------------'
|
||||
print*, mo_class(tmp_list(1))
|
||||
print*,'Iteration:', nb_iter
|
||||
print*,'Sub iteration:', nb_sub_iter
|
||||
print*,'Max elem grad:', max_elem
|
||||
print*,'-----------------------------'
|
||||
|
||||
! Hessian,gradient,Criterion -> x
|
||||
call trust_region_step_w_expected_e(tmp_n,1, H, W, e_val, v_grad, prev_criterion, &
|
||||
rho, nb_iter, delta, criterion_model, tmp_x, must_exit)
|
||||
|
||||
! Internal loop exit condition
|
||||
if (must_exit) then
|
||||
print*,'trust_region_step_w_expected_e sent: Exit'
|
||||
exit
|
||||
endif
|
||||
|
||||
! 1D tmp -> 2D tmp
|
||||
call vec_to_mat_v2(tmp_n, tmp_list_size, tmp_x, tmp_m_x)
|
||||
|
||||
! Rotation submatrix (square matrix tmp_list_size by tmp_list_size)
|
||||
call rotation_matrix(tmp_m_x, tmp_list_size, tmp_R, tmp_list_size, tmp_list_size, &
|
||||
info, enforce_step_cancellation)
|
||||
|
||||
if (enforce_step_cancellation) then
|
||||
print*, 'Step cancellation, too large error in the rotation matrix'
|
||||
rho = 0d0
|
||||
cycle
|
||||
endif
|
||||
|
||||
! tmp_R to R, subspace to full space
|
||||
call sub_to_full_rotation_matrix(tmp_list_size, tmp_list, tmp_R, R)
|
||||
|
||||
! Rotation of the MOs
|
||||
call apply_mo_rotation(R, prev_mos)
|
||||
|
||||
! Update the things related to mo_coef
|
||||
call update_data_localization()
|
||||
|
||||
! Update the criterion
|
||||
call criterion_localization(tmp_list_size, tmp_list, criterion)
|
||||
print*,'Criterion:', trim(mo_class(tmp_list(1))), nb_iter, criterion
|
||||
|
||||
! Criterion -> step accepted or rejected
|
||||
call trust_region_is_step_cancelled(nb_iter, prev_criterion, criterion, &
|
||||
criterion_model, rho, cancel_step)
|
||||
|
||||
! Cancellation of the step, previous MOs
|
||||
if (cancel_step) then
|
||||
mo_coef = prev_mos
|
||||
endif
|
||||
|
||||
nb_sub_iter = nb_sub_iter + 1
|
||||
enddo
|
||||
!call save_mos() !### depend of the time for 1 iteration
|
||||
|
||||
! To exit the external loop if must_exti = .True.
|
||||
if (must_exit) then
|
||||
exit
|
||||
endif
|
||||
|
||||
! Step accepted, nb iteration + 1
|
||||
nb_iter = nb_iter + 1
|
||||
|
||||
! External loop exit conditions
|
||||
if (DABS(max_elem) < thresh_loc_max_elem_grad) then
|
||||
not_converged = .False.
|
||||
endif
|
||||
if (nb_iter > localization_max_nb_iter) then
|
||||
not_converged = .False.
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Deallocation of temporary arrays
|
||||
deallocate(v_grad, H, tmp_m_x, tmp_R, tmp_list, tmp_x, W, e_val, key)
|
||||
|
||||
! Save the MOs
|
||||
call save_mos()
|
||||
TOUCH mo_coef
|
||||
|
||||
! Debug
|
||||
if (debug_hf) then
|
||||
touch mo_coef
|
||||
print*,'HF energy:', HF_energy
|
||||
endif
|
||||
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Seems unecessary
|
||||
TOUCH mo_coef
|
||||
|
||||
! To sort the MOs using the diagonal elements of the Fock matrix
|
||||
if (sort_mos_by_e) then
|
||||
call run_sort_by_fock_energies()
|
||||
endif
|
||||
|
||||
! Debug
|
||||
if (debug_hf) then
|
||||
touch mo_coef
|
||||
print*,'HF energy:', HF_energy
|
||||
endif
|
||||
|
||||
! Locality after the localization
|
||||
call compute_spatial_extent(spatial_extent)
|
||||
|
||||
end
|
2008
src/mo_localization/localization_sub.irp.f
Normal file
2008
src/mo_localization/localization_sub.irp.f
Normal file
File diff suppressed because it is too large
Load Diff
7
src/mo_localization/org/TANGLE_org_mode.sh
Executable file
7
src/mo_localization/org/TANGLE_org_mode.sh
Executable file
@ -0,0 +1,7 @@
|
||||
#!/bin/sh
|
||||
|
||||
list='ls *.org'
|
||||
for element in $list
|
||||
do
|
||||
emacs --batch $element -f org-babel-tangle
|
||||
done
|
28
src/mo_localization/org/break_spatial_sym.org
Normal file
28
src/mo_localization/org/break_spatial_sym.org
Normal file
@ -0,0 +1,28 @@
|
||||
! A small program to break the spatial symmetry of the MOs.
|
||||
|
||||
! You have to defined your MO classes or set security_mo_class to false
|
||||
! with:
|
||||
! qp set orbital_optimization security_mo_class false
|
||||
|
||||
! The default angle for the rotations is too big for this kind of
|
||||
! application, a value between 1e-3 and 1e-6 should break the spatial
|
||||
! symmetry with just a small change in the energy.
|
||||
|
||||
#+BEGIN_SRC f90 :comments org :tangle break_spatial_sym.irp.f
|
||||
program break_spatial_sym
|
||||
|
||||
!BEGIN_DOC
|
||||
! Break the symmetry of the MOs with a rotation
|
||||
!END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
kick_in_mos = .True.
|
||||
TOUCH kick_in_mos
|
||||
|
||||
call set_classes_loc
|
||||
call apply_pre_rotation
|
||||
call unset_classes_loc
|
||||
|
||||
end
|
||||
#+END_SRC
|
67
src/mo_localization/org/debug_gradient_loc.org
Normal file
67
src/mo_localization/org/debug_gradient_loc.org
Normal file
@ -0,0 +1,67 @@
|
||||
#+BEGIN_SRC f90 :comments org :tangle debug_gradient_loc.irp.f
|
||||
program debug_gradient_loc
|
||||
|
||||
!BEGIN_DOC
|
||||
! Check if the gradient is correct
|
||||
!END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: list_size, n
|
||||
integer, allocatable :: list(:)
|
||||
double precision, allocatable :: v_grad(:), v_grad2(:)
|
||||
double precision :: norm, max_elem, threshold, max_error
|
||||
integer :: i, nb_error
|
||||
|
||||
threshold = 1d-12
|
||||
|
||||
list_size = dim_list_act_orb
|
||||
|
||||
allocate(list(list_size))
|
||||
|
||||
list = list_act
|
||||
|
||||
n = list_size*(list_size-1)/2
|
||||
|
||||
allocate(v_grad(n),v_grad2(n))
|
||||
|
||||
if (localization_method == 'boys') then
|
||||
print*,'Foster-Boys'
|
||||
call gradient_FB(n,list_size,list,v_grad,max_elem,norm)
|
||||
call gradient_FB_omp(n,list_size,list,v_grad2,max_elem,norm)
|
||||
elseif (localization_method == 'pipek') then
|
||||
print*,'Pipek-Mezey'
|
||||
call gradient_PM(n,list_size,list,v_grad,max_elem,norm)
|
||||
call gradient_PM(n,list_size,list,v_grad2,max_elem,norm)
|
||||
else
|
||||
print*,'Unknown localization_method, please select boys or pipek'
|
||||
call abort
|
||||
endif
|
||||
|
||||
do i = 1, n
|
||||
print*,i,v_grad(i)
|
||||
enddo
|
||||
|
||||
v_grad = v_grad - v_grad2
|
||||
|
||||
nb_error = 0
|
||||
max_elem = 0d0
|
||||
|
||||
do i = 1, n
|
||||
if (dabs(v_grad(i)) > threshold) then
|
||||
print*,v_grad(i)
|
||||
nb_error = nb_error + 1
|
||||
if (dabs(v_grad(i)) > max_elem) then
|
||||
max_elem = v_grad(i)
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
print*,'Threshold error', threshold
|
||||
print*, 'Nb error', nb_error
|
||||
print*,'Max error', max_elem
|
||||
|
||||
deallocate(v_grad,v_grad2)
|
||||
|
||||
end
|
||||
#+END_SRC
|
67
src/mo_localization/org/debug_hessian_loc.org
Normal file
67
src/mo_localization/org/debug_hessian_loc.org
Normal file
@ -0,0 +1,67 @@
|
||||
#+BEGIN_SRC f90 :comments org :tangle debug_hessian_loc.irp.f
|
||||
program debug_hessian_loc
|
||||
|
||||
!BEGIN_DOC
|
||||
! Check if the hessian is correct
|
||||
!END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: list_size, n
|
||||
integer, allocatable :: list(:)
|
||||
double precision, allocatable :: H(:), H2(:)
|
||||
double precision :: threshold, max_error, max_elem
|
||||
integer :: i, nb_error
|
||||
|
||||
threshold = 1d-12
|
||||
|
||||
list_size = dim_list_act_orb
|
||||
|
||||
allocate(list(list_size))
|
||||
|
||||
list = list_act
|
||||
|
||||
n = list_size*(list_size-1)/2
|
||||
|
||||
allocate(H(n),H2(n))
|
||||
|
||||
if (localization_method == 'boys') then
|
||||
print*,'Foster-Boys'
|
||||
call hessian_FB(n,list_size,list,H)
|
||||
call hessian_FB_omp(n,list_size,list,H2)
|
||||
elseif(localization_method == 'pipek') then
|
||||
print*,'Pipek-Mezey'
|
||||
call hessian_PM(n,list_size,list,H)
|
||||
call hessian_PM(n,list_size,list,H2)
|
||||
else
|
||||
print*,'Unknown localization_method, please select boys or pipek'
|
||||
call abort
|
||||
endif
|
||||
|
||||
do i = 1, n
|
||||
print*,i,H(i)
|
||||
enddo
|
||||
|
||||
H = H - H2
|
||||
|
||||
nb_error = 0
|
||||
max_elem = 0d0
|
||||
|
||||
do i = 1, n
|
||||
if (dabs(H(i)) > threshold) then
|
||||
print*,H(i)
|
||||
nb_error = nb_error + 1
|
||||
if (dabs(H(i)) > max_elem) then
|
||||
max_elem = H(i)
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
print*,'Threshold error', threshold
|
||||
print*, 'Nb error', nb_error
|
||||
print*,'Max error', max_elem
|
||||
|
||||
deallocate(H,H2)
|
||||
|
||||
end
|
||||
#+END_SRC
|
18
src/mo_localization/org/kick_the_mos.org
Normal file
18
src/mo_localization/org/kick_the_mos.org
Normal file
@ -0,0 +1,18 @@
|
||||
#+BEGIN_SRC f90 :comments org :tangle kick_the_mos.irp.f
|
||||
program kick_the_mos
|
||||
|
||||
!BEGIN_DOC
|
||||
! To do a small rotation of the MOs
|
||||
!END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
kick_in_mos = .True.
|
||||
TOUCH kick_in_mos
|
||||
|
||||
call set_classes_loc
|
||||
call apply_pre_rotation
|
||||
call unset_classes_loc
|
||||
|
||||
end
|
||||
#+END_SRC
|
2899
src/mo_localization/org/localization.org
Normal file
2899
src/mo_localization/org/localization.org
Normal file
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user