From 79f6285472c37f4b5aa00935ce5fd09141466a99 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 5 Jan 2018 14:39:19 +0000 Subject: [PATCH] Fixed nuclei.irp.f --- src/Nuclei/nuclei.irp.f | 77 +---------------------------------------- 1 file changed, 1 insertion(+), 76 deletions(-) diff --git a/src/Nuclei/nuclei.irp.f b/src/Nuclei/nuclei.irp.f index c178458b..4686418a 100644 --- a/src/Nuclei/nuclei.irp.f +++ b/src/Nuclei/nuclei.irp.f @@ -31,80 +31,12 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' double precision, parameter :: a0= 0.529177249d0 -<<<<<<< HEAD - call write_time(output_Nuclei) - write(output_Nuclei,'(A)') '' - write(output_Nuclei,'(A)') 'Nuclear Coordinates (Angstroms)' - write(output_Nuclei,'(A)') '===============================' - write(output_Nuclei,'(A)') '' - write(output_Nuclei,ft) & -======= - call write_time(6) - write(6,'(A)') '' - write(6,'(A)') 'Input Nuclear Coordinates (Angstroms)' - write(6,'(A)') '=====================================' - write(6,'(A)') '' - write(6,ft) & - '================','============','============','============','============' - write(6,*) & - ' Atom Charge X Y Z ' - write(6,ft) & - '================','============','============','============','============' - do i=1,nucl_num - write(6,f) nucl_label(i), nucl_charge(i), & - nucl_coord_input(i,1)*a0, & - nucl_coord_input(i,2)*a0, & - nucl_coord_input(i,3)*a0 - enddo - write(6,ft) & - '================','============','============','============','============' - write(6,'(A)') '' - - endif - - IRP_IF MPI - include 'mpif.h' - integer :: ierr - call MPI_BCAST( nucl_coord_input, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) - if (ierr /= MPI_SUCCESS) then - stop 'Unable to read nucl_coord_input with MPI' - endif - IRP_ENDIF - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] - implicit none - - BEGIN_DOC - ! Nuclear coordinates in standard orientation - END_DOC - - if (mpi_master) then - integer :: i - do i=1,nucl_num - nucl_coord(i,1) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,1) + & - (nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,1) + & - (nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,1) - nucl_coord(i,2) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,2) + & - (nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,2) + & - (nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,2) - nucl_coord(i,3) = (nucl_coord_input(i,1) - center_of_mass(1))*inertia_tensor_eigenvectors(1,3) + & - (nucl_coord_input(i,2) - center_of_mass(2))*inertia_tensor_eigenvectors(2,3) + & - (nucl_coord_input(i,3) - center_of_mass(3))*inertia_tensor_eigenvectors(3,3) - enddo - - character*(64), parameter :: f = '(A16, 4(1X,F12.6))' - character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' - double precision, parameter :: a0= 0.529177249d0 - call write_time(6) write(6,'(A)') '' write(6,'(A)') 'Nuclear Coordinates (Angstroms)' write(6,'(A)') '===============================' write(6,'(A)') '' write(6,ft) & ->>>>>>> 9bc0215d... Removed output variables '================','============','============','============','============' write(6,*) & ' Atom Charge X Y Z ' @@ -257,16 +189,9 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ] enddo nuclear_repulsion *= 0.5d0 end if -<<<<<<< HEAD - - call write_time(output_Nuclei) - call write_double(output_Nuclei,nuclear_repulsion, & -======= call write_time(6) - call write_double(6,nuclear_repulsion, & ->>>>>>> 9bc0215d... Removed output variables - 'Nuclear repulsion energy') + call write_double(6,nuclear_repulsion,'Nuclear repulsion energy') if (disk_access_nuclear_repulsion.EQ.'Write') then if (mpi_master) then