From 1eb1e49b609d34ac1a8ee5e95ac3408e71fa0fec Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 22 May 2018 15:37:59 -0500 Subject: [PATCH 1/7] change 1->2 for beta electron part of cas bitmask --- src/Bitmask/bitmasks.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index 4eac3e0a..efb39119 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -559,7 +559,7 @@ END_PROVIDER n_core_inact_act_orb = 0 do i = 1, N_int reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1)) - reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,1,1)) + reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1)) n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1)) enddo END_PROVIDER From be077680266c0be8fcaa350d52968acf2f32b178 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 Jun 2018 10:02:25 +0200 Subject: [PATCH 2/7] EZFIO and resultsFile moved to GitLab --- configure | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/configure b/configure index 98970655..c2877eae 100755 --- a/configure +++ b/configure @@ -76,6 +76,11 @@ from collections import namedtuple Info = namedtuple("Info", ["url", "description", "default_path"]) path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"} +def path_gitlab(user,project,branch): + """For example, + https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz + """ + return "http://gitlab.com/%(user)s/%(project)s/-/archive/%(branch)s/%(project)s-%(branch)s.tar.gz"%locals() ocaml = Info( url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh', @@ -113,7 +118,7 @@ docopt = Info( default_path=join(QP_ROOT_INSTALL, "docopt")) resultsFile = Info( - url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github), + url=path_gitlab("scemama","resultsFile","master"), description=' resultsFile', default_path=join(QP_ROOT_INSTALL, "resultsFile")) @@ -128,7 +133,7 @@ emsl = Info( default_path=join(QP_ROOT_INSTALL, "emsl")) ezfio = Info( - url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github), + url=path_gitlab("scemama","EZFIO","master"), description=' EZFIO', default_path=join(QP_ROOT_INSTALL, "EZFIO")) From ebcd9251143891e6881a87193715f117007c08a7 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Mon, 11 Jun 2018 17:55:20 -0500 Subject: [PATCH 3/7] change dimension of diagonal_Fock_matrix_mo --- plugins/Hartree_Fock/diagonalize_fock.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/Hartree_Fock/diagonalize_fock.irp.f b/plugins/Hartree_Fock/diagonalize_fock.irp.f index b3003985..bc874514 100644 --- a/plugins/Hartree_Fock/diagonalize_fock.irp.f +++ b/plugins/Hartree_Fock/diagonalize_fock.irp.f @@ -1,4 +1,4 @@ - BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] + BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ] &BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ] implicit none BEGIN_DOC From f3f304656367eac87cb544b066aca4bbd839e6fd Mon Sep 17 00:00:00 2001 From: "M. Chandler Bennett" Date: Tue, 12 Jun 2018 09:30:37 -0400 Subject: [PATCH 4/7] Correcting spin-multiplicity --- plugins/QMC/qp_convert_qmcpack_to_ezfio.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index 94f0c347..40619bb5 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -60,7 +60,7 @@ beta = ezfio.get_electrons_elec_beta_num() print "elec_alpha_num", alpha print "elec_beta_num", beta print "elec_tot_num", alpha + beta -print "spin_multiplicity", 2 * (alpha - beta) + 1 +print "spin_multiplicity", (alpha - beta) + 1 l_label = ezfio.get_nuclei_nucl_label() l_charge = ezfio.get_nuclei_nucl_charge() From eb8176ee189a0067125ea464190db696cb184b22 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 12 Jun 2018 13:11:57 -0500 Subject: [PATCH 5/7] alpha -> beta --- plugins/Hartree_Fock/localize_mos.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/Hartree_Fock/localize_mos.irp.f b/plugins/Hartree_Fock/localize_mos.irp.f index 8a665c64..27c97ddb 100644 --- a/plugins/Hartree_Fock/localize_mos.irp.f +++ b/plugins/Hartree_Fock/localize_mos.irp.f @@ -21,7 +21,7 @@ program localize_mos mo_coef(1,1),size(mo_coef,1),1.d-6,rank) print *, rank - if (elec_alpha_num>elec_alpha_num) then + if (elec_alpha_num>elec_beta_num) then W = 0.d0 do k=elec_beta_num+1,elec_alpha_num do j=1,ao_num From 8a562b6b06235cb74aacfc8bd4a729062cfa7e74 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 14 Jun 2018 15:29:52 -0500 Subject: [PATCH 6/7] Update qp_convert_qmcpack_to_ezfio.py Fix too long gms converter --- plugins/QMC/qp_convert_qmcpack_to_ezfio.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index 40619bb5..d8e37139 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -133,7 +133,7 @@ d_gms_order ={ 0:["s"], 1:[ "x", "y", "z" ], 2:[ "xx", "yy", "zz", "xy", "xz", "yz" ], 3:[ "xxx", "yyy", "zzz", "xxy", "xxz", "yyx", "yyz", "zzx", "zzy", "xyz"], - 4: ["xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy", "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz","zzxy"] } + 4:[ "xxxx", "yyyy", "zzzz", "xxxy", "xxxz", "yyyx", "yyyz", "zzzx", "zzzy", "xxyy", "xxzz", "yyzz", "xxyz", "yyxz", "zzxy"] } def compare_gamess_style(item1, item2): n1,n2 = map(len,(item1,item2)) From f9e473d703adf35bb17000a3e4e5cdc1688b9915 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Mon, 25 Jun 2018 02:34:06 -0500 Subject: [PATCH 7/7] square determinant coefficients (#242) --- src/Determinants/spindeterminants.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index 136872b4..796e4fac 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -649,7 +649,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate) do k=1,N_states psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k) !$OMP ATOMIC - norm(k) += psi_bilinear_matrix(i,j,k) + norm(k) += psi_bilinear_matrix(i,j,k)*psi_bilinear_matrix(i,j,k) enddo endif enddo