From 371fb7bcfa4de51a129455b23e7fc20c1e4e5a82 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 5 Mar 2024 15:36:55 +0100 Subject: [PATCH] Adapted trexio file --- devel/fci_complete/generate_fci.irp.f | 4 ---- devel/symmetry/NEED | 2 +- devel/symmetry/Symmetry.main.irp.f | 2 +- devel/symmetry/aos.irp.f | 6 +++--- devel/symmetry/find_sym.irp.f | 8 ++++---- devel/symmetry/symmetry.irp.f | 2 +- stable/qmcchem/save_for_qmcchem.irp.f | 2 +- 7 files changed, 11 insertions(+), 15 deletions(-) diff --git a/devel/fci_complete/generate_fci.irp.f b/devel/fci_complete/generate_fci.irp.f index fcbe5d5..18c7c26 100644 --- a/devel/fci_complete/generate_fci.irp.f +++ b/devel/fci_complete/generate_fci.irp.f @@ -51,11 +51,7 @@ subroutine generate_fci_space endif t = ior(u,u-1) t1 = t+1 -IRP_IF WITHOUT_TRAILZ - t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1))) -IRP_ELSE t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1) -IRP_ENDIF u = ior(t1,t2) enddo diff --git a/devel/symmetry/NEED b/devel/symmetry/NEED index 7ea84ba..d3d4d2c 100644 --- a/devel/symmetry/NEED +++ b/devel/symmetry/NEED @@ -1 +1 @@ -Bitmask Nuclei Determinants +determinants diff --git a/devel/symmetry/Symmetry.main.irp.f b/devel/symmetry/Symmetry.main.irp.f index ffce808..e0d8b47 100644 --- a/devel/symmetry/Symmetry.main.irp.f +++ b/devel/symmetry/Symmetry.main.irp.f @@ -8,7 +8,7 @@ program Symmetry do k=1,n_irrep print *, sym_operation(k) - do i=1,mo_tot_num + do i=1,mo_num print '(1000(F8.4,X))', mo_symm(i,:,k), sum(mo_symm(i,:,k)) enddo print *, '' diff --git a/devel/symmetry/aos.irp.f b/devel/symmetry/aos.irp.f index ed746a4..e950ae2 100644 --- a/devel/symmetry/aos.irp.f +++ b/devel/symmetry/aos.irp.f @@ -82,12 +82,12 @@ subroutine compute_sym_mo_values(sym_points, n_sym_points, result) END_DOC integer, intent(in) :: n_sym_points double precision, intent(in) :: sym_points(3,n_sym_points) - double precision, intent(out) :: result(n_sym_points, mo_tot_num) + double precision, intent(out) :: result(n_sym_points, mo_num) double precision, allocatable :: tmp(:,:) allocate(tmp(n_sym_points,ao_num)) call compute_sym_ao_values(sym_points,n_sym_points,tmp) - call dgemm('N','N',n_sym_points,mo_tot_num,ao_num, & + call dgemm('N','N',n_sym_points,mo_num,ao_num, & 1.d0, tmp,size(tmp,1), mo_coef, size(mo_coef,1), & 0.d0, result,size(result,1)) deallocate(tmp) @@ -111,7 +111,7 @@ subroutine compute_sym_det_values(sym_points, n_sym_points, result) double precision, allocatable :: tmp(:,:) - allocate(tmp(n_sym_points,mo_tot_num)) + allocate(tmp(n_sym_points,mo_num)) call compute_sym_mo_values(sym_points, n_sym_points, tmp) result = 1.d0 diff --git a/devel/symmetry/find_sym.irp.f b/devel/symmetry/find_sym.irp.f index d440279..5464693 100644 --- a/devel/symmetry/find_sym.irp.f +++ b/devel/symmetry/find_sym.irp.f @@ -320,7 +320,7 @@ END_PROVIDER END_PROVIDER -BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ] +BEGIN_PROVIDER [ integer, mo_sym, (mo_num) ] implicit none BEGIN_DOC ! Symmetry operations applied on MOs @@ -331,10 +331,10 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ] integer :: iangle, n_sym_points double precision :: angle integer :: iop, imo, ipoint, l, i - double precision :: sym_operations_on_mos(mo_tot_num) - logical :: possible_irrep(n_irrep,mo_tot_num) + double precision :: sym_operations_on_mos(mo_num) + logical :: possible_irrep(n_irrep,mo_num) - do imo=1,mo_tot_num + do imo=1,mo_num print *, 'MO ', imo do i=1,n_irrep if (possible_irrep(i,imo)) then diff --git a/devel/symmetry/symmetry.irp.f b/devel/symmetry/symmetry.irp.f index 4f5e02f..4282b1a 100644 --- a/devel/symmetry/symmetry.irp.f +++ b/devel/symmetry/symmetry.irp.f @@ -175,7 +175,7 @@ BEGIN_PROVIDER [ double precision, ao_symm, (ao_num,ao_num,n_irrep) ] enddo END_PROVIDER -BEGIN_PROVIDER [ double precision, mo_symm, (mo_tot_num,mo_tot_num,n_irrep) ] +BEGIN_PROVIDER [ double precision, mo_symm, (mo_num,mo_num,n_irrep) ] implicit none BEGIN_DOC ! where O is a symmetry operation diff --git a/stable/qmcchem/save_for_qmcchem.irp.f b/stable/qmcchem/save_for_qmcchem.irp.f index 9317b6a..5c29026 100644 --- a/stable/qmcchem/save_for_qmcchem.irp.f +++ b/stable/qmcchem/save_for_qmcchem.irp.f @@ -42,7 +42,7 @@ program save_for_qmc write(iunit,*) e_ref close(iunit) - call export_trexio(.True.) + call export_trexio(.True., .True.) end ! ---