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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-04 13:13:57 +01:00
quantum_package/plugins/Full_CI_ZMQ/fci_zmq.irp.f

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program fci_zmq
implicit none
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integer :: i,j,k
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double precision, allocatable :: pt2(:)
integer :: degree
integer :: n_det_before, to_select
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double precision :: threshold_davidson_in
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allocate (pt2(N_states))
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double precision :: hf_energy_ref
logical :: has
Squashed commit of the following: 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 f2d339cf7b3535359bfc9d3057225b5957cf9e16 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 cfa8e1dc34c78f666aad677d2362a0b23e738e55 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:50:09 2018 +0200 restored relative_error commit bccad69c7785d79eb079bd15cd8d7143503ba9b5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commit 52ca18c1525cbe51f290813a4706928f227af142 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commit ba0094f5f88153da295f479568bea9c6f494098c Merge: 093e3fd0 68458296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:07:15 2018 +0200 merge with garniroy commit 68458296dcc86c57bab25582e138ae057a66f019 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:43:39 2018 +0200 Almost working but still broken commit 9ebb88cbf32eed90ed2c1ff985128f271bcc1c15 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:05:00 2018 +0200 Cleaning commit 873035e01635a1a0576cc0e8bf834beb3c60fc80 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 093e3fd021ca5ed73fe3be530fa18e79ceb0085e Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit 8529a0f3f66d2f1ba9d717b0de60b268a4a821a7 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit 03b8f353bd94b837c02e570a8d3fb68689003135 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit 0d91b9310a7d580e8bc97a6a0af7a62a8506f8c0 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit 34d9fa01657ed5d159a1c62f8f24cdb266d48153 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit 9a0f900d8c57bcbca36a09c11616e234528e1643 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commit dda0dc34df82a59fac3c3abb2b14943fdb23c0f8 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commit a521f0cb82bd333ce9879b4dfd87ae1abcf2baaa Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit 997a5a1265951394753d3154a6136ca40177ba8d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit 99ea7948e0d58023f7ce02386014c8c3d493deb4 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commit abb3b7e08bebdcaf84208ebbe404441d3571b1f9 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit 8df49f394b588ca304ce2ee7d8f8095455573784 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit 4ba5b79eb391819a4966c7cd19b2e2fdf2ed5129 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commit a4a6a69459321b1b210c2f51ffbef4f792943919 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit 6a7f04cb79ec921d5829a011aa8d8b2ea224760d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit 168ca2f2e29b902ab37afc58672b678998f0212a Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commit de4a0d0caf0e1d441e0244a9ba7c65ae535d58b1 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commit fee31d4e3e70c2edf1aeda202d3f067eddc17532 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit 02893a419de07c922708fe8ee2b828d9ebfd2e9b 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 bb6e073cf10039f8a333d120b88dda109169528b Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit 0609e8c627ea7bf88d617e45dffeb64c9aea37b6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commit a254fdd7cffd8348846c910f240965104c969a09 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit 2a6c1941d45be78083ec8c1dccb453f51a12c338 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commit bac039bdf1bd00673c0795b1cb23adb593e9d426 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commit aae9d203ecbf8d53accc6bc35c2ab56aeeae78a6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commit ad69f39f99d0b0dd73f556fb13d1d55337c5b066 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commit d78f64732a5493d7f10c7c80b564005e63a133fc Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit 4b9b54e19ac7459589681e5ff7aa358dde9f5fd5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit 3abccca5e35948e54a659cacccea42fbfcf4c296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit commit 093e3fd021ca5ed73fe3be530fa18e79ceb0085e Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit 8529a0f3f66d2f1ba9d717b0de60b268a4a821a7 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit 03b8f353bd94b837c02e570a8d3fb68689003135 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit 0d91b9310a7d580e8bc97a6a0af7a62a8506f8c0 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit 34d9fa01657ed5d159a1c62f8f24cdb266d48153 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit 9a0f900d8c57bcbca36a09c11616e234528e1643 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commit dda0dc34df82a59fac3c3abb2b14943fdb23c0f8 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commit a521f0cb82bd333ce9879b4dfd87ae1abcf2baaa Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit 997a5a1265951394753d3154a6136ca40177ba8d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit 99ea7948e0d58023f7ce02386014c8c3d493deb4 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commit abb3b7e08bebdcaf84208ebbe404441d3571b1f9 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit 8df49f394b588ca304ce2ee7d8f8095455573784 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit 4ba5b79eb391819a4966c7cd19b2e2fdf2ed5129 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commit a4a6a69459321b1b210c2f51ffbef4f792943919 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit 6a7f04cb79ec921d5829a011aa8d8b2ea224760d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit 168ca2f2e29b902ab37afc58672b678998f0212a Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commit de4a0d0caf0e1d441e0244a9ba7c65ae535d58b1 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commit fee31d4e3e70c2edf1aeda202d3f067eddc17532 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit 02893a419de07c922708fe8ee2b828d9ebfd2e9b 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 bb6e073cf10039f8a333d120b88dda109169528b Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit 0609e8c627ea7bf88d617e45dffeb64c9aea37b6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commit a254fdd7cffd8348846c910f240965104c969a09 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit 2a6c1941d45be78083ec8c1dccb453f51a12c338 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commit bac039bdf1bd00673c0795b1cb23adb593e9d426 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commit aae9d203ecbf8d53accc6bc35c2ab56aeeae78a6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commit ad69f39f99d0b0dd73f556fb13d1d55337c5b066 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commit d78f64732a5493d7f10c7c80b564005e63a133fc Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit 4b9b54e19ac7459589681e5ff7aa358dde9f5fd5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit 3abccca5e35948e54a659cacccea42fbfcf4c296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit
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double precision :: relative_error
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integer :: N_states_p
character*(512) :: fmt
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relative_error=PT2_relative_error
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pt2 = -huge(1.e0)
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threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
SOFT_TOUCH threshold_davidson
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! call diagonalize_CI
! call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
if (has) then
call ezfio_get_hartree_fock_energy(hf_energy_ref)
else
hf_energy_ref = ref_bitmask_energy
endif
if (N_det > N_det_max) then
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
N_det = N_det_max
soft_touch N_det psi_det psi_coef
call diagonalize_CI
call save_wavefunction
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N_states_p = min(N_det,N_states)
endif
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n_det_before = 0
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character*(8) :: pt2_string
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double precision :: correlation_energy_ratio
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double precision :: threshold_selectors_save, threshold_generators_save
threshold_selectors_save = threshold_selectors
threshold_generators_save = threshold_generators
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double precision :: error(N_states)
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correlation_energy_ratio = 0.d0
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if (do_pt2) then
pt2_string = ' '
else
pt2_string = '(approx)'
endif
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if (.True.) then ! Avoid pre-calculation of CI_energy
do while ( &
(N_det < N_det_max) .and. &
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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if (do_pt2) then
pt2 = 0.d0
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threshold_selectors = 1.d0
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threshold_generators = 1.d0
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SOFT_TOUCH threshold_selectors threshold_generators
Squashed commit of the following: 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 f2d339cf7b3535359bfc9d3057225b5957cf9e16 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 cfa8e1dc34c78f666aad677d2362a0b23e738e55 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:50:09 2018 +0200 restored relative_error commit bccad69c7785d79eb079bd15cd8d7143503ba9b5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commit 52ca18c1525cbe51f290813a4706928f227af142 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commit ba0094f5f88153da295f479568bea9c6f494098c Merge: 093e3fd0 68458296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:07:15 2018 +0200 merge with garniroy commit 68458296dcc86c57bab25582e138ae057a66f019 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:43:39 2018 +0200 Almost working but still broken commit 9ebb88cbf32eed90ed2c1ff985128f271bcc1c15 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:05:00 2018 +0200 Cleaning commit 873035e01635a1a0576cc0e8bf834beb3c60fc80 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 093e3fd021ca5ed73fe3be530fa18e79ceb0085e Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit 8529a0f3f66d2f1ba9d717b0de60b268a4a821a7 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit 03b8f353bd94b837c02e570a8d3fb68689003135 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit 0d91b9310a7d580e8bc97a6a0af7a62a8506f8c0 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit 34d9fa01657ed5d159a1c62f8f24cdb266d48153 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit 9a0f900d8c57bcbca36a09c11616e234528e1643 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commit dda0dc34df82a59fac3c3abb2b14943fdb23c0f8 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commit a521f0cb82bd333ce9879b4dfd87ae1abcf2baaa Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit 997a5a1265951394753d3154a6136ca40177ba8d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit 99ea7948e0d58023f7ce02386014c8c3d493deb4 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commit abb3b7e08bebdcaf84208ebbe404441d3571b1f9 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit 8df49f394b588ca304ce2ee7d8f8095455573784 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit 4ba5b79eb391819a4966c7cd19b2e2fdf2ed5129 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commit a4a6a69459321b1b210c2f51ffbef4f792943919 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit 6a7f04cb79ec921d5829a011aa8d8b2ea224760d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit 168ca2f2e29b902ab37afc58672b678998f0212a Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commit de4a0d0caf0e1d441e0244a9ba7c65ae535d58b1 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commit fee31d4e3e70c2edf1aeda202d3f067eddc17532 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit 02893a419de07c922708fe8ee2b828d9ebfd2e9b 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 bb6e073cf10039f8a333d120b88dda109169528b Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit 0609e8c627ea7bf88d617e45dffeb64c9aea37b6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commit a254fdd7cffd8348846c910f240965104c969a09 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit 2a6c1941d45be78083ec8c1dccb453f51a12c338 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commit bac039bdf1bd00673c0795b1cb23adb593e9d426 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commit aae9d203ecbf8d53accc6bc35c2ab56aeeae78a6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commit ad69f39f99d0b0dd73f556fb13d1d55337c5b066 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commit d78f64732a5493d7f10c7c80b564005e63a133fc Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit 4b9b54e19ac7459589681e5ff7aa358dde9f5fd5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit 3abccca5e35948e54a659cacccea42fbfcf4c296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit commit 093e3fd021ca5ed73fe3be530fa18e79ceb0085e Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit 8529a0f3f66d2f1ba9d717b0de60b268a4a821a7 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit 03b8f353bd94b837c02e570a8d3fb68689003135 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit 0d91b9310a7d580e8bc97a6a0af7a62a8506f8c0 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit 34d9fa01657ed5d159a1c62f8f24cdb266d48153 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit 9a0f900d8c57bcbca36a09c11616e234528e1643 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commit dda0dc34df82a59fac3c3abb2b14943fdb23c0f8 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commit a521f0cb82bd333ce9879b4dfd87ae1abcf2baaa Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit 997a5a1265951394753d3154a6136ca40177ba8d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit 99ea7948e0d58023f7ce02386014c8c3d493deb4 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commit abb3b7e08bebdcaf84208ebbe404441d3571b1f9 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit 8df49f394b588ca304ce2ee7d8f8095455573784 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit 4ba5b79eb391819a4966c7cd19b2e2fdf2ed5129 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commit a4a6a69459321b1b210c2f51ffbef4f792943919 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit 6a7f04cb79ec921d5829a011aa8d8b2ea224760d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit 168ca2f2e29b902ab37afc58672b678998f0212a Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commit de4a0d0caf0e1d441e0244a9ba7c65ae535d58b1 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commit fee31d4e3e70c2edf1aeda202d3f067eddc17532 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit 02893a419de07c922708fe8ee2b828d9ebfd2e9b 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 bb6e073cf10039f8a333d120b88dda109169528b Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit 0609e8c627ea7bf88d617e45dffeb64c9aea37b6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commit a254fdd7cffd8348846c910f240965104c969a09 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit 2a6c1941d45be78083ec8c1dccb453f51a12c338 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commit bac039bdf1bd00673c0795b1cb23adb593e9d426 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commit aae9d203ecbf8d53accc6bc35c2ab56aeeae78a6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commit ad69f39f99d0b0dd73f556fb13d1d55337c5b066 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commit d78f64732a5493d7f10c7c80b564005e63a133fc Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit 4b9b54e19ac7459589681e5ff7aa358dde9f5fd5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit 3abccca5e35948e54a659cacccea42fbfcf4c296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit
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call ZMQ_pt2(CI_energy, pt2,relative_error,error) ! Stochastic PT2
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threshold_selectors = threshold_selectors_save
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_selectors threshold_generators
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endif
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correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
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(CI_energy(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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N_states_p = min(N_det,N_states)
print *, ''
print '(A,I12)', 'Summary at N_det = ', N_det
print '(A)', '-----------------------------------'
print *, ''
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
print *, ''
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
write(*,fmt) ('State',k, k=1,N_states_p)
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
write(*,fmt) '# E ', CI_energy(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
endif
write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), &
dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
endif
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
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print *, ''
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print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
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do k=1, N_states_p
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print*,'State ',k
print *, 'PT2 = ', pt2(k)
print *, 'E = ', CI_energy(k)
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print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error(k)
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enddo
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print *, '-----'
if(N_states.gt.1)then
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print *, 'Variational Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), &
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(CI_energy(i) - CI_energy(1)) * 27.211396641308d0
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enddo
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print *, '-----'
print*, 'Variational + perturbative Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), &
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(CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0
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enddo
endif
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
call dump_fci_iterations_value(N_det,CI_energy,pt2)
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n_det_before = N_det
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if (s2_eig) then
to_select = N_det/2+1
to_select = max(N_det/2+1, to_select)
to_select = min(to_select, N_det_max-n_det_before)
else
to_select = N_det
to_select = max(N_det, to_select)
to_select = min(to_select, N_det_max-n_det_before)
endif
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call ZMQ_selection(to_select, pt2)
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
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if (N_det >= N_det_max) then
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threshold_davidson = threshold_davidson_in
end if
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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enddo
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endif
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if (N_det < N_det_max) then
threshold_davidson = threshold_davidson_in
call diagonalize_CI
call save_wavefunction
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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endif
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if (do_pt2) then
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pt2 = 0.d0
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threshold_selectors = 1.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_selectors threshold_generators
Squashed commit of the following: 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 f2d339cf7b3535359bfc9d3057225b5957cf9e16 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 cfa8e1dc34c78f666aad677d2362a0b23e738e55 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:50:09 2018 +0200 restored relative_error commit bccad69c7785d79eb079bd15cd8d7143503ba9b5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commit 52ca18c1525cbe51f290813a4706928f227af142 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:47:11 2018 +0200 uninitialized variable commit ba0094f5f88153da295f479568bea9c6f494098c Merge: 093e3fd0 68458296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 20:07:15 2018 +0200 merge with garniroy commit 68458296dcc86c57bab25582e138ae057a66f019 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:43:39 2018 +0200 Almost working but still broken commit 9ebb88cbf32eed90ed2c1ff985128f271bcc1c15 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Tue Sep 4 18:05:00 2018 +0200 Cleaning commit 873035e01635a1a0576cc0e8bf834beb3c60fc80 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 093e3fd021ca5ed73fe3be530fa18e79ceb0085e Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit 8529a0f3f66d2f1ba9d717b0de60b268a4a821a7 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit 03b8f353bd94b837c02e570a8d3fb68689003135 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit 0d91b9310a7d580e8bc97a6a0af7a62a8506f8c0 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit 34d9fa01657ed5d159a1c62f8f24cdb266d48153 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit 9a0f900d8c57bcbca36a09c11616e234528e1643 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commit dda0dc34df82a59fac3c3abb2b14943fdb23c0f8 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commit a521f0cb82bd333ce9879b4dfd87ae1abcf2baaa Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit 997a5a1265951394753d3154a6136ca40177ba8d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit 99ea7948e0d58023f7ce02386014c8c3d493deb4 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commit abb3b7e08bebdcaf84208ebbe404441d3571b1f9 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit 8df49f394b588ca304ce2ee7d8f8095455573784 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit 4ba5b79eb391819a4966c7cd19b2e2fdf2ed5129 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commit a4a6a69459321b1b210c2f51ffbef4f792943919 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit 6a7f04cb79ec921d5829a011aa8d8b2ea224760d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit 168ca2f2e29b902ab37afc58672b678998f0212a Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commit de4a0d0caf0e1d441e0244a9ba7c65ae535d58b1 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commit fee31d4e3e70c2edf1aeda202d3f067eddc17532 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit 02893a419de07c922708fe8ee2b828d9ebfd2e9b 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 bb6e073cf10039f8a333d120b88dda109169528b Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit 0609e8c627ea7bf88d617e45dffeb64c9aea37b6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commit a254fdd7cffd8348846c910f240965104c969a09 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit 2a6c1941d45be78083ec8c1dccb453f51a12c338 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commit bac039bdf1bd00673c0795b1cb23adb593e9d426 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commit aae9d203ecbf8d53accc6bc35c2ab56aeeae78a6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commit ad69f39f99d0b0dd73f556fb13d1d55337c5b066 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commit d78f64732a5493d7f10c7c80b564005e63a133fc Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit 4b9b54e19ac7459589681e5ff7aa358dde9f5fd5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit 3abccca5e35948e54a659cacccea42fbfcf4c296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit commit 093e3fd021ca5ed73fe3be530fa18e79ceb0085e Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 16:13:00 2018 +0200 removed ungodly hack commit 8529a0f3f66d2f1ba9d717b0de60b268a4a821a7 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:57:19 2018 +0200 reduced prints in pt2_stoch commit 03b8f353bd94b837c02e570a8d3fb68689003135 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:41:46 2018 +0200 teeth building check for pt2_stoch commit 0d91b9310a7d580e8bc97a6a0af7a62a8506f8c0 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:35:04 2018 +0200 timestamp of first pull commit 34d9fa01657ed5d159a1c62f8f24cdb266d48153 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:27:10 2018 +0200 potential numerical precision bug commit 9a0f900d8c57bcbca36a09c11616e234528e1643 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Sep 4 14:09:51 2018 +0200 tests if teeth can be built commit dda0dc34df82a59fac3c3abb2b14943fdb23c0f8 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 17:48:04 2018 +0200 corrected pt2_find_sample commit a521f0cb82bd333ce9879b4dfd87ae1abcf2baaa Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 16:08:02 2018 +0200 tasks get by batches of Nproc commit 997a5a1265951394753d3154a6136ca40177ba8d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 14:18:04 2018 +0200 buffered task_id send commit 99ea7948e0d58023f7ce02386014c8c3d493deb4 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Mon Sep 3 12:29:12 2018 +0200 unbalanced fragmentation commit abb3b7e08bebdcaf84208ebbe404441d3571b1f9 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 17:18:44 2018 +0200 overflow of pt2_J commit 8df49f394b588ca304ce2ee7d8f8095455573784 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:58:48 2018 +0200 removed useless computation of intermediate checkpoints commit 4ba5b79eb391819a4966c7cd19b2e2fdf2ed5129 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sun Sep 2 15:50:14 2018 +0200 dressing only sent for chosen checkpoint commit a4a6a69459321b1b210c2f51ffbef4f792943919 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 17:01:56 2018 +0200 cumulative dot_F commit 6a7f04cb79ec921d5829a011aa8d8b2ea224760d Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Sat Sep 1 16:58:07 2018 +0200 simpler purge commit 168ca2f2e29b902ab37afc58672b678998f0212a Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 21:07:01 2018 +0200 task list optimized commit de4a0d0caf0e1d441e0244a9ba7c65ae535d58b1 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:57:03 2018 +0200 removed print commit fee31d4e3e70c2edf1aeda202d3f067eddc17532 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 31 18:56:23 2018 +0200 dress fragmentation commit 02893a419de07c922708fe8ee2b828d9ebfd2e9b 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 bb6e073cf10039f8a333d120b88dda109169528b Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 21:24:45 2018 +0200 ungodly hack to prevent double providing commit 0609e8c627ea7bf88d617e45dffeb64c9aea37b6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 20:52:05 2018 +0200 debugging commit a254fdd7cffd8348846c910f240965104c969a09 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 15:24:07 2018 +0200 parallel bug commit 2a6c1941d45be78083ec8c1dccb453f51a12c338 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 11:43:11 2018 +0200 corrected when relative_error=0d0 commit bac039bdf1bd00673c0795b1cb23adb593e9d426 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:58:17 2018 +0200 relative error 1d-5 commit aae9d203ecbf8d53accc6bc35c2ab56aeeae78a6 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Thu Aug 30 10:07:02 2018 +0200 potential fragmentation bug commit ad69f39f99d0b0dd73f556fb13d1d55337c5b066 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 20:54:58 2018 +0200 dress_zmq re-implemented commit d78f64732a5493d7f10c7c80b564005e63a133fc Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Wed Aug 29 11:30:19 2018 +0200 pt2_stoch re-implemented commit 4b9b54e19ac7459589681e5ff7aa358dde9f5fd5 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Tue Aug 28 10:24:38 2018 +0200 removed test for phase_mask_bit commit 3abccca5e35948e54a659cacccea42fbfcf4c296 Author: Yann Garniron <yann.garniron@yahoo.fr> Date: Fri Aug 3 23:44:05 2018 +0200 phasemask_bit
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call ZMQ_pt2(CI_energy, pt2,relative_error,error) ! Stochastic PT2
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threshold_selectors = threshold_selectors_save
threshold_generators = threshold_generators_save
SOFT_TOUCH threshold_selectors threshold_generators
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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endif
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print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
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call dump_fci_iterations_value(N_det,CI_energy,pt2)
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print *, ''
print '(A,I12)', 'Summary at N_det = ', N_det
print '(A)', '-----------------------------------'
print *, ''
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
print *, ''
N_states_p = min(N_det,N_states)
print *, ''
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
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write(*,fmt) ('State',k, k=1,N_states_p)
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
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write(*,fmt) '# E ', CI_energy(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0
endif
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write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
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write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
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write(*,'(A)') '#'
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write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), &
dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, &
dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
endif
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
print *, ''
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end