From 4fa3c784eba03feca188ebe32aff42c259e93f80 Mon Sep 17 00:00:00 2001 From: toshinagata1964 Date: Fri, 5 Nov 2021 00:34:31 +0000 Subject: [PATCH] Some FORTRAN sources are modified so that it can be compiled by newer version of gfortran git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@632 a2be9bc6-48de-4e38-9406-05402d4bc13c --- amber11/src/sqm/qm2_allocate_e_repul.f | 4 ++-- amber11/src/sqm/qm2_load_params_and_allocate.f | 24 ++++++++++++------------ 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/amber11/src/sqm/qm2_allocate_e_repul.f b/amber11/src/sqm/qm2_allocate_e_repul.f index ffe8cc4..13ef1e2 100644 --- a/amber11/src/sqm/qm2_allocate_e_repul.f +++ b/amber11/src/sqm/qm2_allocate_e_repul.f @@ -22,7 +22,7 @@ subroutine qm2_allocate_qmqm_e_repul(n2el) integer :: ier=0 allocate ( qm2_struct%qm_qm_2e_repul(n2el), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) if (qmmm_nml%qmqm_erep_incore) then !only need the QM-QM electron repulsion integrals stored if we @@ -38,7 +38,7 @@ subroutine qm2_allocate_qmqm_e_repul(n2el) allocate ( qm2_struct%qm_qm_e_repul(22, & (qmmm_struct%nquant_nlink * (qmmm_struct%nquant_nlink-1)/2)), stat=ier ) #endif - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) end if return end subroutine qm2_allocate_qmqm_e_repul diff --git a/amber11/src/sqm/qm2_load_params_and_allocate.f b/amber11/src/sqm/qm2_load_params_and_allocate.f index 7ee6b59..d4cea3d 100644 --- a/amber11/src/sqm/qm2_load_params_and_allocate.f +++ b/amber11/src/sqm/qm2_load_params_and_allocate.f @@ -238,45 +238,45 @@ subroutine qm2_load_params_and_allocate() qm2_struct%matsize = ishft(qm2_struct%norbs*(qm2_struct%norbs+1),-1) !ishift(x,-1) = integer divide by 2 allocate ( qm2_struct%den_matrix(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) allocate ( qm2_struct%old_den_matrix(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) !zero the entire density matrix on the first call qm2_struct%den_matrix = 0.0d0; qm2_struct%old_den_matrix = 0.0d0; allocate ( qm2_struct%old2_density(qm2_struct%norbs), stat=ier ) - REQUIRE ( ier == 0 ) !Used by qm2_cnvg as workspace. + REQUIRE( ier == 0 ) !Used by qm2_cnvg as workspace. if (qmmm_nml%density_predict == 1) then !We are using Niklasson et al. density matrix prediction. allocate ( qm2_struct%md_den_mat_guess1(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) allocate ( qm2_struct%md_den_mat_guess2(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) end if if (qmmm_nml%fock_predict == 1) then !We are using Pulay et al. Fock matrix prediction. allocate ( qm2_struct%fock_mat_final1(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) allocate ( qm2_struct%fock_mat_final2(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) allocate ( qm2_struct%fock_mat_final3(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) allocate ( qm2_struct%fock_mat_final4(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) end if allocate ( qm2_struct%fock_matrix(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) allocate ( qm2_struct%hmatrix(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) #ifdef MPI # ifndef USE_MPI_IN_PLACE !Allocate a temporary array for doing the reduce of P and F etc. Only needed if !we can't do things using MPI_IN_PLACE allocate ( qmmm_scratch%matsize_red_scratch(qm2_struct%matsize), stat=ier ) - REQUIRE ( ier == 0 ) + REQUIRE( ier == 0 ) # endif #endif allocate (qm2_struct%fock2_ptot2(16,qmmm_struct%nquant_nlink),stat=ier) -- 2.11.0