mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 22:03:51 +01:00
Anthony Scemama
4098b05202
commit 96715abd7bc0645b994fc4fff1c764e7bec3042e
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu Sep 6 12:08:34 2018 +0200
Tasks
commit e43b1e2faff5ad1ec4ecd2eb99e8d86e0000a9a2
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu Sep 6 11:47:02 2018 +0200
Fixed print
commit c498c8944b5695b953909711a2e9a542e1bc6015
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu Sep 6 11:11:51 2018 +0200
PT2 and shiftedBk fixed
commit 965cf0361d54df096c9bfca93f9d50ecd946c198
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed Sep 5 18:48:59 2018 +0200
Shifted Bk multistate broken
commit 87ef641b65a122fa1256605cbe098c1a0de04bc0
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed Sep 5 17:23:38 2018 +0200
PT2 fixed
commit a2adb533bcaf96191a24ff5fcef86cd14ac00697
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed Sep 5 16:55:05 2018 +0200
Working on PT2 (broken)
commit 33f52991b65ac42ced5521ef0e713df765268860
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed Sep 5 12:13:23 2018 +0200
Fixed missing argument
commit 712bf75f76421880299dc65b30acfda3d531f709
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed Sep 5 11:42:31 2018 +0200
Fixed floating invalid in PT2
commit cf2412ebd99f9acf573a5180603611f1c3e35155
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed Sep 5 11:34:37 2018 +0200
n_states_diag >= n_states
commit bb415435e4d9be72a285ec789c3d63046a9173e4
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed Sep 5 11:23:41 2018 +0200
Fixed final print
commit f2d339cf7b
Merge: cfa8e1dc 52ca18c1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 20:51:14 2018 +0200
Merge branch 'thesis' of ssh://github.com/garniron/quantum_package into thesis
commit cfa8e1dc34
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 20:50:09 2018 +0200
restored relative_error
commit bccad69c77
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 20:47:11 2018 +0200
uninitialized variable
commit 52ca18c152
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 20:47:11 2018 +0200
uninitialized variable
commit ba0094f5f8
Merge: 093e3fd0 68458296
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 20:07:15 2018 +0200
merge with garniroy
commit 68458296dc
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue Sep 4 18:43:39 2018 +0200
Almost working but still broken
commit 9ebb88cbf3
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue Sep 4 18:05:00 2018 +0200
Cleaning
commit 873035e016
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue Sep 4 17:31:45 2018 +0200
Squashed commit of the following:
commit 4b9c435dce0f3b3078d573e66fd32b40fca26497
Merge: 74e559c8 093e3fd0
Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue Sep 4 16:58:51 2018 +0200
Merge branch 'thesis' of git://github.com/garniron/quantum_package into garniron-thesis
commit 093e3fd021
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 16:13:00 2018 +0200
removed ungodly hack
commit 8529a0f3f6
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:57:19 2018 +0200
reduced prints in pt2_stoch
commit 03b8f353bd
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:41:46 2018 +0200
teeth building check for pt2_stoch
commit 0d91b9310a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:35:04 2018 +0200
timestamp of first pull
commit 34d9fa0165
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:27:10 2018 +0200
potential numerical precision bug
commit 9a0f900d8c
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:09:51 2018 +0200
tests if teeth can be built
commit dda0dc34df
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Mon Sep 3 17:48:04 2018 +0200
corrected pt2_find_sample
commit a521f0cb82
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Mon Sep 3 16:08:02 2018 +0200
tasks get by batches of Nproc
commit 997a5a1265
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Mon Sep 3 14:18:04 2018 +0200
buffered task_id send
commit 99ea7948e0
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Mon Sep 3 12:29:12 2018 +0200
unbalanced fragmentation
commit abb3b7e08b
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sun Sep 2 17:18:44 2018 +0200
overflow of pt2_J
commit 8df49f394b
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sun Sep 2 15:58:48 2018 +0200
removed useless computation of intermediate checkpoints
commit 4ba5b79eb3
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sun Sep 2 15:50:14 2018 +0200
dressing only sent for chosen checkpoint
commit a4a6a69459
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sat Sep 1 17:01:56 2018 +0200
cumulative dot_F
commit 6a7f04cb79
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sat Sep 1 16:58:07 2018 +0200
simpler purge
commit 168ca2f2e2
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 31 21:07:01 2018 +0200
task list optimized
commit de4a0d0caf
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 31 18:57:03 2018 +0200
removed print
commit fee31d4e3e
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 31 18:56:23 2018 +0200
dress fragmentation
commit 02893a419d
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 31 15:52:16 2018 +0200
bug in blocked search - replaced with thesis version
commit bb6e073cf1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 21:24:45 2018 +0200
ungodly hack to prevent double providing
commit 0609e8c627
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 20:52:05 2018 +0200
debugging
commit a254fdd7cf
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 15:24:07 2018 +0200
parallel bug
commit 2a6c1941d4
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 11:43:11 2018 +0200
corrected when relative_error=0d0
commit bac039bdf1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 10:58:17 2018 +0200
relative error 1d-5
commit aae9d203ec
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 10:07:02 2018 +0200
potential fragmentation bug
commit ad69f39f99
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Wed Aug 29 20:54:58 2018 +0200
dress_zmq re-implemented
commit d78f64732a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Wed Aug 29 11:30:19 2018 +0200
pt2_stoch re-implemented
commit 4b9b54e19a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Aug 28 10:24:38 2018 +0200
removed test for phase_mask_bit
commit 3abccca5e3
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 3 23:44:05 2018 +0200
phasemask_bit
commit 093e3fd021
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 16:13:00 2018 +0200
removed ungodly hack
commit 8529a0f3f6
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:57:19 2018 +0200
reduced prints in pt2_stoch
commit 03b8f353bd
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:41:46 2018 +0200
teeth building check for pt2_stoch
commit 0d91b9310a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:35:04 2018 +0200
timestamp of first pull
commit 34d9fa0165
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:27:10 2018 +0200
potential numerical precision bug
commit 9a0f900d8c
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Sep 4 14:09:51 2018 +0200
tests if teeth can be built
commit dda0dc34df
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Mon Sep 3 17:48:04 2018 +0200
corrected pt2_find_sample
commit a521f0cb82
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Mon Sep 3 16:08:02 2018 +0200
tasks get by batches of Nproc
commit 997a5a1265
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Mon Sep 3 14:18:04 2018 +0200
buffered task_id send
commit 99ea7948e0
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Mon Sep 3 12:29:12 2018 +0200
unbalanced fragmentation
commit abb3b7e08b
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sun Sep 2 17:18:44 2018 +0200
overflow of pt2_J
commit 8df49f394b
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sun Sep 2 15:58:48 2018 +0200
removed useless computation of intermediate checkpoints
commit 4ba5b79eb3
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sun Sep 2 15:50:14 2018 +0200
dressing only sent for chosen checkpoint
commit a4a6a69459
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sat Sep 1 17:01:56 2018 +0200
cumulative dot_F
commit 6a7f04cb79
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Sat Sep 1 16:58:07 2018 +0200
simpler purge
commit 168ca2f2e2
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 31 21:07:01 2018 +0200
task list optimized
commit de4a0d0caf
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 31 18:57:03 2018 +0200
removed print
commit fee31d4e3e
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 31 18:56:23 2018 +0200
dress fragmentation
commit 02893a419d
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 31 15:52:16 2018 +0200
bug in blocked search - replaced with thesis version
commit bb6e073cf1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 21:24:45 2018 +0200
ungodly hack to prevent double providing
commit 0609e8c627
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 20:52:05 2018 +0200
debugging
commit a254fdd7cf
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 15:24:07 2018 +0200
parallel bug
commit 2a6c1941d4
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 11:43:11 2018 +0200
corrected when relative_error=0d0
commit bac039bdf1
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 10:58:17 2018 +0200
relative error 1d-5
commit aae9d203ec
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Thu Aug 30 10:07:02 2018 +0200
potential fragmentation bug
commit ad69f39f99
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Wed Aug 29 20:54:58 2018 +0200
dress_zmq re-implemented
commit d78f64732a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Wed Aug 29 11:30:19 2018 +0200
pt2_stoch re-implemented
commit 4b9b54e19a
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue Aug 28 10:24:38 2018 +0200
removed test for phase_mask_bit
commit 3abccca5e3
Author: Yann Garniron <yann.garniron@yahoo.fr>
Date: Fri Aug 3 23:44:05 2018 +0200
phasemask_bit
71 lines
1.9 KiB
Fortran
71 lines
1.9 KiB
Fortran
subroutine run_dressing(N_st,energy)
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implicit none
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integer, intent(in) :: N_st
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double precision, intent(out) :: energy(N_st)
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integer :: i,j
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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integer :: n_it_dress_max
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double precision :: thresh_dress, dummy
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thresh_dress = thresh_dressed_ci
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n_it_dress_max = n_it_max_dressed_ci
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if(n_it_dress_max == 1) then
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final dress energy")
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! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
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call save_wavefunction
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else
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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do iteration=1,n_it_dress_max
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print *, '==============================================='
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print *, 'Iteration', iteration, '/', n_it_dress_max
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print *, '==============================================='
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print *, ''
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E_old = sum(psi_energy(:))
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print *, 'Variational energy <Psi|H|Psi>'
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do i=1,N_st
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print *, i, psi_energy(i)+nuclear_repulsion
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enddo
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print *, 'Dressed energy <Psi|H+Delta|Psi>'
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do i=1,N_st
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print *, i, ci_energy_dressed(i)
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enddo
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energy(1:N_st) = ci_energy_dressed(1:N_st)
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call diagonalize_ci_dressed
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E_new = sum(psi_energy(:))
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delta_E = (E_new - E_old)/dble(N_states)
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print *, ''
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call write_double(6,thresh_dress,"thresh_dress")
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call write_double(6,delta_E,"delta_E (undressed)")
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delta_E = dabs(delta_E)
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call save_wavefunction
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if (delta_E < thresh_dress) then
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exit
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endif
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enddo
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print *, 'Variational energy <Psi|H|Psi>'
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do i=1,N_st
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print *, i, psi_energy(i)+nuclear_repulsion
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enddo
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print *, 'Dressed energy <Psi|H+Delta|Psi>'
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do i=1,N_st
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print *, i, ci_energy_dressed(i)
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enddo
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endif
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end
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